LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63903 3.63903 3.63903 Created orthogonal box = (0 0 0) to (4.45688 2.57318 121.858) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.94251 5.14637 6.30298 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 1 31 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -396.06213 -396.06213 151.36232 -1703.4517 -1703.4517 3860.9903 -396.06213 0 100 -396.21761 -396.21761 215.60173 277.81328 130.46538 238.52653 -396.21761 0 200 -396.22213 -396.22213 -16.627011 1.6112543 6.942244 -58.43453 -396.22213 0 300 -396.22377 -396.22377 490.9937 449.79632 622.79021 400.39459 -396.22377 0 400 -396.80626 -396.80626 1934.5084 1471.4547 1936.0064 2396.0641 -396.80626 0 500 -396.92542 -396.92542 -252.19168 332.46383 -284.62634 -804.41252 -396.92542 0 600 -396.9875 -396.9875 -177.83145 187.5893 155.07044 -876.15408 -396.9875 0 700 -397.00134 -397.00134 -55.428936 -18.54086 -79.869759 -67.876189 -397.00134 0 800 -397.00787 -397.00787 165.65973 253.61847 371.35845 -127.99772 -397.00787 0 900 -397.01127 -397.01127 -21.111515 -110.94009 32.126771 15.478776 -397.01127 0 1000 -397.01446 -397.01446 -5.0342855 44.219525 29.390337 -88.712718 -397.01446 0 1100 -397.01505 -397.01505 -33.308331 -42.887248 -52.059707 -4.9780383 -397.01505 0 1200 -397.01532 -397.01532 -14.347218 -20.318017 -20.243418 -2.4802177 -397.01532 0 1300 -397.01541 -397.01541 -24.194646 -17.290671 -39.311378 -15.981889 -397.01541 0 1400 -397.01555 -397.01555 -27.364281 -40.780584 -33.000617 -8.3116424 -397.01555 0 1500 -397.01585 -397.01585 18.482151 25.624011 -3.4743901 33.296831 -397.01585 0 1600 -397.01588 -397.01588 7.9525549 12.764762 11.580535 -0.4876327 -397.01588 0 1700 -397.0159 -397.0159 9.7058419 17.162396 9.687381 2.2677484 -397.0159 0 1800 -397.01594 -397.01594 -3.1552688 0.35279848 -1.0452453 -8.7733595 -397.01594 0 1900 -397.01594 -397.01594 -0.65910528 -0.22173092 -0.49435617 -1.2612288 -397.01594 0 2000 -397.01594 -397.01594 -0.29245538 -1.0198234 1.3637247 -1.2212674 -397.01594 0 2100 -397.01594 -397.01594 -0.007293688 0.020471637 -0.056596587 0.014243886 -397.01594 0 2200 -397.01594 -397.01594 0.08445767 0.13024427 0.14157226 -0.018443519 -397.01594 0 2300 -397.01594 -397.01594 0.00054585093 0.0029626776 -0.00069866467 -0.00062646016 -397.01594 0 2400 -397.01594 -397.01594 -0.0014385555 -0.0014602305 -0.0014089098 -0.0014465261 -397.01594 0 2500 -397.01594 -397.01594 3.8972079e-05 0.00063147788 0.0003836124 -0.00089817405 -397.01594 0 2600 -397.01594 -397.01594 -0.00021665282 -0.00036904765 -6.1870936e-05 -0.00021903986 -397.01594 0 2700 -397.01594 -397.01594 -5.6816329e-07 -2.0152714e-06 -1.7253526e-06 2.0361341e-06 -397.01594 0 2800 -397.01594 -397.01594 5.5154085e-08 4.1206011e-08 5.9224129e-08 6.5032115e-08 -397.01594 0 2900 -397.01594 -397.01594 -1.6000014e-09 -4.2238097e-09 1.3005017e-09 -1.8766962e-09 -397.01594 0 3000 -397.01594 -397.01594 -7.2014106e-11 -2.6998191e-09 7.5452479e-09 -5.0614712e-09 -397.01594 0 3008 -397.01594 -397.01594 -3.1730393e-09 -3.7318782e-09 -5.106206e-09 -6.8103373e-10 -397.01594 0 Loop time of 6.13129 on 1 procs for 3008 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.062125924 -397.015940995 -397.015940995 Force two-norm initial, final = 4.27357 5.79074e-12 Force max component initial, final = 3.36778 4.46702e-12 Final line search alpha, max atom move = 1 4.46702e-12 Iterations, force evaluations = 3008 6016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6327 | 4.6327 | 4.6327 | 0.0 | 75.56 Neigh | 0.77463 | 0.77463 | 0.77463 | 0.0 | 12.63 Comm | 0.23943 | 0.23943 | 0.23943 | 0.0 | 3.91 Output | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4839 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19687 ave 19687 max 19687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19687 Ave neighs/atom = 169.716 Neighbor list builds = 1054 Dangerous builds = 605 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3008 -396.95467 -396.95467 -66.561444 -3727.979 3433.007 95.287663 -396.95467 0 3100 -396.97454 -396.97454 -25.48716 -35.689141 7.8688794 -48.641218 -396.97454 0 3200 -396.97499 -396.97499 0.090496216 22.191014 8.7522608 -30.671786 -396.97499 0 3300 -396.97516 -396.97516 -2.1716792 30.487003 -18.267241 -18.734799 -396.97516 0 3400 -396.97531 -396.97531 -1.2627504 -0.070306229 -4.4760137 0.75806863 -396.97531 0 3500 -396.97535 -396.97535 -1.1698175 -0.73618185 -4.6005914 1.8273209 -396.97535 0 3600 -396.97541 -396.97541 -0.4709786 3.4504362 -4.0213114 -0.84206057 -396.97541 0 3700 -396.97542 -396.97542 -3.3722006 -5.6511402 -6.7896662 2.3242047 -396.97542 0 3800 -396.97542 -396.97542 -0.86435074 -1.1643475 -0.69944859 -0.72925616 -396.97542 0 3900 -396.97542 -396.97542 -2.4554196 -1.0487973 -6.5464283 0.22896688 -396.97542 0 4000 -396.97542 -396.97542 -1.5543586 -0.92397882 -3.4578576 -0.28123947 -396.97542 0 4100 -396.97542 -396.97542 -0.11138747 0.027745296 -0.02359116 -0.33831655 -396.97542 0 4200 -396.97542 -396.97542 0.053075818 0.058664549 -0.005625582 0.10618849 -396.97542 0 4300 -396.97542 -396.97542 0.92571869 1.1273062 0.59693746 1.0529124 -396.97542 0 4400 -396.97542 -396.97542 -0.13523699 -0.077957544 -0.10421242 -0.22354102 -396.97542 0 4500 -396.97542 -396.97542 0.0086236842 0.0096919597 0.019901395 -0.003722302 -396.97542 0 4600 -396.97542 -396.97542 0.014880154 0.0092384936 -0.0041906103 0.039592578 -396.97542 0 4700 -396.97542 -396.97542 -0.0016544725 -0.0017898266 -0.001226891 -0.0019467 -396.97542 0 4800 -396.97542 -396.97542 0.0012983443 0.001314484 0.0012689717 0.001311577 -396.97542 0 4900 -396.97542 -396.97542 -1.2738327e-09 2.0684744e-06 -2.1663925e-06 9.4096634e-08 -396.97542 0 5000 -396.97542 -396.97542 -1.8922277e-08 1.6013503e-07 -3.9434077e-07 1.7743891e-07 -396.97542 0 5100 -396.97542 -396.97542 4.0065709e-09 1.2773546e-09 1.7845141e-09 8.9578442e-09 -396.97542 0 5200 -396.97542 -396.97542 -2.7305483e-09 -7.8900623e-09 -1.9921814e-09 1.6905988e-09 -396.97542 0 5300 -396.97542 -396.97542 2.1337456e-10 -1.5565344e-08 6.2037348e-08 -4.583188e-08 -396.97542 0 5400 -396.97542 -396.97542 7.5001719e-09 5.1757574e-09 7.7253667e-09 9.5993915e-09 -396.97542 0 5493 -396.97542 -396.97542 -1.2384216e-09 -1.6838067e-09 -3.0338791e-09 1.0024212e-09 -396.97542 0 Loop time of 4.95378 on 1 procs for 2485 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.95466648 -396.975421682 -396.975421682 Force two-norm initial, final = 4.42572 3.92051e-12 Force max component initial, final = 3.25235 2.63922e-12 Final line search alpha, max atom move = 1 2.63922e-12 Iterations, force evaluations = 2485 4970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1476 | 4.1476 | 4.1476 | 0.0 | 83.73 Neigh | 0.17873 | 0.17873 | 0.17873 | 0.0 | 3.61 Comm | 0.15942 | 0.15942 | 0.15942 | 0.0 | 3.22 Output | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4675 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 216 Dangerous builds = 118 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5493 -396.97542 -396.97542 -1.2104487e-09 -1.6874294e-09 -3.0079277e-09 1.0640108e-09 -396.97542 0 5500 -396.97542 -396.97542 -1.5051377e-09 1.8388135e-09 6.261203e-10 -6.980347e-09 -396.97542 0 5509 -396.97542 -396.97542 1.4331495e-09 4.4044655e-09 -8.3299224e-11 -2.1717843e-11 -396.97542 0 Loop time of 0.0351679 on 1 procs for 16 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.975421682 -396.975421682 -396.975421682 Force two-norm initial, final = 3.83011e-12 3.99477e-12 Force max component initial, final = 2.62389e-12 3.84213e-12 Final line search alpha, max atom move = 1 3.84213e-12 Iterations, force evaluations = 16 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032516 | 0.032516 | 0.032516 | 0.0 | 92.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 1.61 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.07 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.002031 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5509 -396.9634 -396.9634 40.65941 -351.87993 456.64948 17.20868 -396.9634 0 5600 -396.96352 -396.96352 -0.074505563 0.10482824 -0.13206805 -0.19627688 -396.96352 0 5685 -396.96352 -396.96352 -0.013478404 -0.040118064 -0.016693985 0.016376837 -396.96352 0 Loop time of 0.344504 on 1 procs for 176 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.963397702 -396.963517495 -396.963517495 Force two-norm initial, final = 0.503219 7.94663e-05 Force max component initial, final = 0.398347 3.50076e-05 Final line search alpha, max atom move = 1 3.50076e-05 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27819 | 0.27819 | 0.27819 | 0.0 | 80.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052364 | 0.0052364 | 0.0052364 | 0.0 | 1.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.06 Other | | 0.06087 | | | 17.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5685 -396.92847 -396.92847 130.66781 -204.59492 508.25882 88.339543 -396.92847 0 5700 -396.92858 -396.92858 12.261273 -14.773822 13.941386 37.616255 -396.92858 0 5800 -396.92859 -396.92859 -0.015554478 -0.10437973 0.010409231 0.047307062 -396.92859 0 5900 -396.92859 -396.92859 0.018114741 0.01750523 0.0213367 0.015502293 -396.92859 0 6000 -396.92859 -396.92859 0.0011515747 0.0029893881 0.00037578308 8.9553069e-05 -396.92859 0 6100 -396.92859 -396.92859 -4.6997029e-07 -6.1167845e-07 -5.9861407e-07 -1.9961835e-07 -396.92859 0 6164 -396.92859 -396.92859 4.723901e-10 -1.5934806e-09 -1.6362369e-08 1.9373019e-08 -396.92859 0 Loop time of 0.902966 on 1 procs for 479 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.928472808 -396.928589428 -396.928589428 Force two-norm initial, final = 0.484398 3.87559e-11 Force max component initial, final = 0.44338 1.69016e-11 Final line search alpha, max atom move = 1 1.69016e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76087 | 0.76087 | 0.76087 | 0.0 | 84.26 Neigh | 0.021617 | 0.021617 | 0.021617 | 0.0 | 2.39 Comm | 0.013669 | 0.013669 | 0.013669 | 0.0 | 1.51 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.05 Other | | 0.1062 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6164 -396.87496 -396.87496 254.48562 -43.339644 523.59591 283.20058 -396.87496 0 6200 -396.87525 -396.87525 14.859622 13.00229 2.4934402 29.083135 -396.87525 0 6300 -396.87527 -396.87527 -0.85452663 0.52787462 2.6489307 -5.7403852 -396.87527 0 6400 -396.87528 -396.87528 -0.22173998 0.34216301 -0.73660714 -0.27077581 -396.87528 0 6500 -396.87528 -396.87528 -0.034340776 -0.10558795 0.0028980836 -0.00033246615 -396.87528 0 6600 -396.87528 -396.87528 -0.0011634116 -0.001080306 -0.0013412676 -0.0010686614 -396.87528 0 6700 -396.87528 -396.87528 -2.3846572e-06 8.4545622e-06 -1.1622253e-05 -3.9862813e-06 -396.87528 0 6746 -396.87528 -396.87528 -1.1014266e-06 -4.0890479e-07 -1.5317624e-06 -1.3636125e-06 -396.87528 0 Loop time of 1.16862 on 1 procs for 582 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 = -396.874956853 -396.875276051 -396.875276051 Force two-norm initial, final = 0.522706 2.1755e-09 Force max component initial, final = 0.456802 1.33626e-09 Final line search alpha, max atom move = 1 1.33626e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96827 | 0.96827 | 0.96827 | 0.0 | 82.86 Neigh | 0.071537 | 0.071537 | 0.071537 | 0.0 | 6.12 Comm | 0.034635 | 0.034635 | 0.034635 | 0.0 | 2.96 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.05 Other | | 0.09347 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6746 -396.81476 -396.81476 370.22642 74.773621 482.07489 553.83076 -396.81476 0 6800 -396.81616 -396.81616 3.1458209 17.596841 1.9419641 -10.101343 -396.81616 0 6900 -396.81619 -396.81619 1.3455818 10.910372 -3.8053979 -3.0682287 -396.81619 0 7000 -396.81619 -396.81619 1.094238 -1.5841945 4.8183414 0.048567108 -396.81619 0 7100 -396.81619 -396.81619 -2.7957661 -6.2776601 -2.6158491 0.506211 -396.81619 0 7200 -396.81619 -396.81619 0.14701452 -0.00091182844 0.21316166 0.22879374 -396.81619 0 7300 -396.81619 -396.81619 0.017306894 0.10031431 -0.010430291 -0.037963333 -396.81619 0 7400 -396.81619 -396.81619 0.0055714842 -0.0047239491 0.010763298 0.010675104 -396.81619 0 7500 -396.81619 -396.81619 0.00021274295 -0.0020981527 -0.00016168757 0.0028980691 -396.81619 0 7600 -396.81619 -396.81619 6.5400139e-09 7.3610796e-09 8.0919566e-09 4.1670057e-09 -396.81619 0 7700 -396.81619 -396.81619 -1.7790751e-09 -2.9073537e-09 2.1515899e-09 -4.5814616e-09 -396.81619 0 7800 -396.81619 -396.81619 -1.796951e-10 -2.1421135e-09 -1.1963884e-09 2.7994165e-09 -396.81619 0 7838 -396.81619 -396.81619 -3.4135747e-09 -5.1147546e-09 -6.6829512e-10 -4.4576743e-09 -396.81619 0 Loop time of 1.4827 on 1 procs for 1092 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.814761038 -396.816194617 -396.816194617 Force two-norm initial, final = 0.654511 6.09988e-12 Force max component initial, final = 0.48327 4.46481e-12 Final line search alpha, max atom move = 1 4.46481e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2599 | 1.2599 | 1.2599 | 0.0 | 84.97 Neigh | 0.061444 | 0.061444 | 0.061444 | 0.0 | 4.14 Comm | 0.033117 | 0.033117 | 0.033117 | 0.0 | 2.23 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.07 Other | | 0.1269 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7838 -396.76036 -396.76036 247.99892 -166.74056 379.55029 531.18703 -396.76036 0 7900 -396.7617 -396.7617 -13.473243 -6.5753573 -21.292144 -12.552229 -396.7617 0 8000 -396.76174 -396.76174 -11.270595 -9.0170773 -9.1156956 -15.679012 -396.76174 0 8100 -396.76176 -396.76176 3.5136689 18.428512 -10.267205 2.3796997 -396.76176 0 8200 -396.76177 -396.76177 -0.0037397229 0.084394221 -0.0033032919 -0.092310097 -396.76177 0 8300 -396.76177 -396.76177 0.0084947305 0.0042746868 0.0081963415 0.013013163 -396.76177 0 8400 -396.76177 -396.76177 -1.8788784e-05 -4.3305067e-05 -3.1031303e-05 1.7970017e-05 -396.76177 0 8500 -396.76177 -396.76177 -2.8292621e-06 6.0741412e-06 -6.5238826e-06 -8.038045e-06 -396.76177 0 8600 -396.76177 -396.76177 -4.299845e-08 6.2139375e-08 4.5983098e-08 -2.3711782e-07 -396.76177 0 8683 -396.76177 -396.76177 -2.8488506e-09 -9.3456737e-09 -6.8531385e-09 7.6522603e-09 -396.76177 0 Loop time of 1.31849 on 1 procs for 845 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.760364443 -396.761767437 -396.761767437 Force two-norm initial, final = 0.599079 1.34929e-11 Force max component initial, final = 0.463652 8.16083e-12 Final line search alpha, max atom move = 1 8.16083e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1381 | 1.1381 | 1.1381 | 0.0 | 86.32 Neigh | 0.043505 | 0.043505 | 0.043505 | 0.0 | 3.30 Comm | 0.026794 | 0.026794 | 0.026794 | 0.0 | 2.03 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.07 Other | | 0.109 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 89 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8683 -396.71228 -396.71228 81.510303 -403.61592 268.15796 379.98887 -396.71228 0 8700 -396.71289 -396.71289 -15.801503 -30.681132 6.6625528 -23.385928 -396.71289 0 8800 -396.71302 -396.71302 0.36376169 -5.0229601 -3.7897628 9.9040079 -396.71302 0 8900 -396.71302 -396.71302 0.049028921 -2.1099778 3.9553068 -1.6982422 -396.71302 0 9000 -396.71302 -396.71302 1.4146078 0.68351501 1.0265162 2.5337923 -396.71302 0 9100 -396.71302 -396.71302 0.20294307 0.23879079 0.010661393 0.35937703 -396.71302 0 9200 -396.71302 -396.71302 0.14815202 0.19521062 0.2934293 -0.044183855 -396.71302 0 9300 -396.71302 -396.71302 0.057224968 0.064505449 0.073216462 0.033952992 -396.71302 0 9400 -396.71302 -396.71302 -0.011557671 -0.01067625 -0.013440123 -0.010556639 -396.71302 0 9500 -396.71302 -396.71302 -1.1682339e-05 -5.4464608e-05 -8.2429105e-05 0.0001018467 -396.71302 0 9600 -396.71302 -396.71302 -1.855046e-08 -3.9916289e-09 1.8773147e-08 -7.0432899e-08 -396.71302 0 9688 -396.71302 -396.71302 3.7035357e-09 -4.5302248e-10 8.244357e-09 3.3192727e-09 -396.71302 0 Loop time of 1.30019 on 1 procs for 1005 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 = -396.712281856 -396.713023633 -396.713023633 Force two-norm initial, final = 0.54294 7.98305e-12 Force max component initial, final = 0.352379 7.19743e-12 Final line search alpha, max atom move = 1 7.19743e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1556 | 1.1556 | 1.1556 | 0.0 | 88.88 Neigh | 0.021725 | 0.021725 | 0.021725 | 0.0 | 1.67 Comm | 0.029496 | 0.029496 | 0.029496 | 0.0 | 2.27 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.02 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.08 Other | | 0.09214 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9688 -396.67376 -396.67376 19.139293 -373.48916 167.64474 263.2623 -396.67376 0 9700 -396.67403 -396.67403 -4.4280624 -4.4005328 -11.905463 3.0218085 -396.67403 0 9800 -396.67412 -396.67412 6.8902297 5.3967621 2.3773131 12.896614 -396.67412 0 9900 -396.67412 -396.67412 0.065446084 -0.13303039 0.46643913 -0.13707049 -396.67412 0 10000 -396.67412 -396.67412 0.027345366 0.11333303 0.0074824262 -0.038779362 -396.67412 0 10100 -396.67412 -396.67412 8.1253831e-05 0.0011774933 -0.0011080335 0.00017430176 -396.67412 0 10200 -396.67412 -396.67412 9.81744e-10 -2.5935988e-08 -1.9866246e-08 4.8747466e-08 -396.67412 0 10300 -396.67412 -396.67412 -1.0073981e-08 3.4209281e-09 -2.2112427e-08 -1.1530446e-08 -396.67412 0 10308 -396.67412 -396.67412 -1.404379e-10 2.795821e-09 1.3867602e-09 -4.6038949e-09 -396.67412 0 Loop time of 0.99771 on 1 procs for 620 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 = -396.673755835 -396.674119053 -396.674119053 Force two-norm initial, final = 0.427807 5.34458e-12 Force max component initial, final = 0.32611 4.01931e-12 Final line search alpha, max atom move = 1 4.01931e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83624 | 0.83624 | 0.83624 | 0.0 | 83.82 Neigh | 0.086843 | 0.086843 | 0.086843 | 0.0 | 8.70 Comm | 0.018816 | 0.018816 | 0.018816 | 0.0 | 1.89 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.06 Other | | 0.05504 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10308 -396.6507 -396.6507 -4.8784069 -223.88521 64.960274 144.28971 -396.6507 0 10400 -396.6508 -396.6508 3.7521092 3.9931762 0.43897136 6.82418 -396.6508 0 10500 -396.6508 -396.6508 2.5257623 1.8565954 4.1914724 1.5292192 -396.6508 0 10600 -396.6508 -396.6508 1.7968284 1.9605068 -3.5907822 7.0207607 -396.6508 0 10700 -396.65081 -396.65081 0.1355934 -0.023897466 0.29043261 0.14024505 -396.65081 0 10800 -396.65081 -396.65081 -0.0013000298 -0.00069260116 -0.0042439518 0.0010364635 -396.65081 0 10900 -396.65081 -396.65081 -0.0053499719 -0.030628151 0.0072425235 0.0073357115 -396.65081 0 11000 -396.65081 -396.65081 -0.0010873223 -0.001196276 -0.0019543459 -0.00011134483 -396.65081 0 11100 -396.65081 -396.65081 -4.3169673e-06 -5.0448115e-06 -3.4728649e-06 -4.4332256e-06 -396.65081 0 11200 -396.65081 -396.65081 1.8025682e-08 -1.4109346e-08 4.1021154e-08 2.7165237e-08 -396.65081 0 11277 -396.65081 -396.65081 -1.5654113e-09 -8.0331342e-10 -1.0732668e-09 -2.8196537e-09 -396.65081 0 Loop time of 1.2218 on 1 procs for 969 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.650698642 -396.650806266 -396.650806266 Force two-norm initial, final = 0.240637 4.28161e-12 Force max component initial, final = 0.195494 2.46186e-12 Final line search alpha, max atom move = 1 2.46186e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0427 | 1.0427 | 1.0427 | 0.0 | 85.34 Neigh | 0.0097101 | 0.0097101 | 0.0097101 | 0.0 | 0.79 Comm | 0.028001 | 0.028001 | 0.028001 | 0.0 | 2.29 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.08 Other | | 0.1403 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 11277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11277 -396.64667 -396.64667 -22.209803 -35.316584 -40.84068 9.5278553 -396.64667 0 11300 -396.64668 -396.64668 -2.7112058 2.0204967 -7.7397027 -2.4144113 -396.64668 0 11400 -396.64668 -396.64668 -1.1043111 1.0417674 -4.4315178 0.076817323 -396.64668 0 11500 -396.64668 -396.64668 2.096709 0.88175353 2.6583162 2.7500574 -396.64668 0 11600 -396.64668 -396.64668 -0.69634776 -0.3713755 -0.51364482 -1.204023 -396.64668 0 11700 -396.64668 -396.64668 0.00023153781 0.0005091993 5.5391774e-05 0.00013002236 -396.64668 0 11800 -396.64668 -396.64668 7.1091682e-07 -5.5920012e-07 1.7222742e-06 9.6967641e-07 -396.64668 0 11900 -396.64668 -396.64668 4.1359036e-08 -6.9517935e-09 6.5033125e-08 6.5995775e-08 -396.64668 0 11968 -396.64668 -396.64668 -1.7141338e-09 -2.0983206e-09 -1.5981661e-09 -1.4459148e-09 -396.64668 0 Loop time of 0.930556 on 1 procs for 691 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 = -396.646665443 -396.646681644 -396.646681644 Force two-norm initial, final = 0.0491436 3.05219e-12 Force max component initial, final = 0.0356622 1.83225e-12 Final line search alpha, max atom move = 1 1.83225e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81352 | 0.81352 | 0.81352 | 0.0 | 87.42 Neigh | 0.006902 | 0.006902 | 0.006902 | 0.0 | 0.74 Comm | 0.019504 | 0.019504 | 0.019504 | 0.0 | 2.10 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.07 Other | | 0.08982 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 11968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11968 -396.66159 -396.66159 -46.771084 148.61178 -148.0146 -140.91043 -396.66159 0 12000 -396.66172 -396.66172 0.9133242 13.867666 -2.8274108 -8.3002828 -396.66172 0 12100 -396.66174 -396.66174 -1.2432986 3.9436497 -8.503721 0.83017554 -396.66174 0 12200 -396.66174 -396.66174 2.918738 0.37716702 4.1057465 4.2733004 -396.66174 0 12300 -396.66174 -396.66174 -0.76185434 2.3398279 -2.100099 -2.525292 -396.66174 0 12400 -396.66174 -396.66174 0.041523707 0.0095448855 -0.038010791 0.15303702 -396.66174 0 12500 -396.66174 -396.66174 0.00075640044 0.0035189743 7.9664531e-05 -0.0013294375 -396.66174 0 12600 -396.66174 -396.66174 -2.7234255e-06 -2.0912705e-05 2.5473763e-05 -1.2731335e-05 -396.66174 0 12700 -396.66174 -396.66174 -4.3933291e-07 -4.3871633e-07 -4.5907455e-07 -4.2020785e-07 -396.66174 0 12800 -396.66174 -396.66174 3.7992572e-08 9.7421848e-08 1.1581348e-08 4.9745207e-09 -396.66174 0 12851 -396.66174 -396.66174 -5.0601177e-09 -7.8575909e-09 -1.6539629e-09 -5.6687993e-09 -396.66174 0 Loop time of 1.1122 on 1 procs for 883 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.661589033 -396.661738327 -396.661738327 Force two-norm initial, final = 0.223341 1.00991e-11 Force max component initial, final = 0.129766 6.86001e-12 Final line search alpha, max atom move = 1 6.86001e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94086 | 0.94086 | 0.94086 | 0.0 | 84.59 Neigh | 0.028737 | 0.028737 | 0.028737 | 0.0 | 2.58 Comm | 0.026931 | 0.026931 | 0.026931 | 0.0 | 2.42 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.08 Other | | 0.1146 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12851 -396.69225 -396.69225 -96.61296 270.44995 -254.97969 -305.30915 -396.69225 0 12900 -396.69274 -396.69274 14.406132 0.029710729 23.671927 19.516758 -396.69274 0 13000 -396.69277 -396.69277 -0.2695259 -0.80933695 -0.3099148 0.31067405 -396.69277 0 13100 -396.69277 -396.69277 -1.6010928 -1.9722494 -1.8722986 -0.95873037 -396.69277 0 13200 -396.69277 -396.69277 -0.15497969 -0.72782214 0.097434174 0.16544889 -396.69277 0 13300 -396.69277 -396.69277 0.012159955 0.027630149 0.047425457 -0.038575741 -396.69277 0 13400 -396.69277 -396.69277 0.015975257 0.04011396 -0.026118686 0.033930496 -396.69277 0 13500 -396.69277 -396.69277 0.000113974 0.00042080005 0.0015362968 -0.0016151748 -396.69277 0 13600 -396.69277 -396.69277 1.9949264e-07 6.0486023e-06 4.7389701e-06 -1.0189095e-05 -396.69277 0 13700 -396.69277 -396.69277 3.472192e-09 2.3685352e-09 1.8857941e-08 -1.0809901e-08 -396.69277 0 13800 -396.69277 -396.69277 -4.6282483e-10 -1.1584635e-09 -3.249659e-10 9.495488e-11 -396.69277 0 13805 -396.69277 -396.69277 9.6637641e-10 2.0620686e-09 -1.8348753e-09 2.6719359e-09 -396.69277 0 Loop time of 1.42163 on 1 procs for 954 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 = -396.692253814 -396.692773874 -396.692773874 Force two-norm initial, final = 0.424757 4.03475e-12 Force max component initial, final = 0.266576 2.33314e-12 Final line search alpha, max atom move = 1 2.33314e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.189 | 1.189 | 1.189 | 0.0 | 83.64 Neigh | 0.051353 | 0.051353 | 0.051353 | 0.0 | 3.61 Comm | 0.038673 | 0.038673 | 0.038673 | 0.0 | 2.72 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.07 Other | | 0.1414 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13805 -396.73466 -396.73466 -219.40823 204.48038 -367.77006 -494.935 -396.73466 0 13900 -396.73584 -396.73584 -4.7887606 1.0628234 -5.7693054 -9.6597999 -396.73584 0 14000 -396.73585 -396.73585 -0.95443574 -0.73416132 -0.63715659 -1.4919893 -396.73585 0 14100 -396.73586 -396.73586 -0.047862482 -0.054168446 0.18122772 -0.27064672 -396.73586 0 14200 -396.73586 -396.73586 -0.26105619 -0.17540769 -0.27854947 -0.32921143 -396.73586 0 14300 -396.73586 -396.73586 0.019852216 0.020944729 0.027962878 0.010649039 -396.73586 0 14400 -396.73586 -396.73586 -0.00010425736 -0.00051460837 -0.00011099224 0.00031282853 -396.73586 0 14500 -396.73586 -396.73586 -1.2384219e-07 -1.1859086e-06 2.8222693e-06 -2.0078874e-06 -396.73586 0 14600 -396.73586 -396.73586 6.7106486e-08 1.0643981e-07 7.2425871e-08 2.2453782e-08 -396.73586 0 14696 -396.73586 -396.73586 3.9432808e-09 6.9368114e-09 -1.5905133e-08 2.0798164e-08 -396.73586 0 Loop time of 1.17721 on 1 procs for 891 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.734664071 -396.735855708 -396.735855708 Force two-norm initial, final = 0.575939 2.38303e-11 Force max component initial, final = 0.432096 1.81586e-11 Final line search alpha, max atom move = 1 1.81586e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97924 | 0.97924 | 0.97924 | 0.0 | 83.18 Neigh | 0.050859 | 0.050859 | 0.050859 | 0.0 | 4.32 Comm | 0.026455 | 0.026455 | 0.026455 | 0.0 | 2.25 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.08 Other | | 0.1196 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14696 -396.78786 -396.78786 -399.45299 -55.072984 -486.67949 -656.60649 -396.78786 0 14700 -396.7882 -396.7882 -339.3226 -618.83745 158.9634 -558.09375 -396.7882 0 14800 -396.78971 -396.78971 -18.858403 -17.284656 -18.060189 -21.230364 -396.78971 0 14900 -396.78974 -396.78974 -3.6380624 -4.8487115 -0.35147047 -5.7140052 -396.78974 0 15000 -396.78974 -396.78974 0.59142079 0.73357046 0.9519705 0.088721401 -396.78974 0 15100 -396.78974 -396.78974 -0.066540343 -0.13117909 -0.1118148 0.043372862 -396.78974 0 15200 -396.78974 -396.78974 -2.1967477e-05 0.00010842567 -0.00015887503 -1.5453074e-05 -396.78974 0 15300 -396.78974 -396.78974 -0.00011971543 -7.1478857e-05 -0.00016014599 -0.00012752145 -396.78974 0 15400 -396.78974 -396.78974 1.9683677e-08 -3.039154e-08 5.2775472e-09 8.4165024e-08 -396.78974 0 15500 -396.78974 -396.78974 5.3886579e-10 1.8411677e-09 -1.692614e-09 1.4680438e-09 -396.78974 0 15581 -396.78974 -396.78974 -1.303585e-09 3.1002581e-09 -3.7628052e-09 -3.2482078e-09 -396.78974 0 Loop time of 0.920044 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.787862349 -396.789739275 -396.789739275 Force two-norm initial, final = 0.727679 5.77832e-12 Force max component initial, final = 0.573121 3.28372e-12 Final line search alpha, max atom move = 1 3.28372e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76608 | 0.76608 | 0.76608 | 0.0 | 83.27 Neigh | 0.045383 | 0.045383 | 0.045383 | 0.0 | 4.93 Comm | 0.027846 | 0.027846 | 0.027846 | 0.0 | 3.03 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.09 Other | | 0.0797 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15581 -396.84585 -396.84585 -327.92785 31.219768 -567.07382 -447.92949 -396.84585 0 15600 -396.84646 -396.84646 17.172874 35.587197 44.173147 -28.241723 -396.84646 0 15700 -396.84658 -396.84658 1.4091802 2.4590089 2.5300542 -0.76152243 -396.84658 0 15800 -396.84659 -396.84659 2.3286584 1.6964099 0.33538595 4.9541794 -396.84659 0 15900 -396.84659 -396.84659 1.3588431 1.862113 1.5742131 0.64020306 -396.84659 0 16000 -396.84659 -396.84659 0.37728065 0.49644189 0.20499009 0.43040997 -396.84659 0 16100 -396.84659 -396.84659 0.49121342 0.4426176 0.74205542 0.28896723 -396.84659 0 16200 -396.84659 -396.84659 0.45521019 0.48546976 0.57539338 0.30476744 -396.84659 0 16300 -396.84659 -396.84659 -0.39239454 -0.58484519 -0.14674621 -0.44559222 -396.84659 0 16400 -396.84659 -396.84659 -0.0029720864 -0.0091055798 -0.015314273 0.015503594 -396.84659 0 16500 -396.84659 -396.84659 -9.2861016e-06 2.2213865e-05 -6.7231623e-05 1.7159453e-05 -396.84659 0 16600 -396.84659 -396.84659 -7.9678967e-09 1.3437566e-07 -2.053271e-07 4.7047753e-08 -396.84659 0 16700 -396.84659 -396.84659 -3.308384e-09 -8.2072787e-08 -1.0182658e-08 8.2330293e-08 -396.84659 0 16751 -396.84659 -396.84659 2.1998309e-08 3.0688986e-08 6.6973514e-09 2.860859e-08 -396.84659 0 Loop time of 1.86591 on 1 procs for 1170 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.845851184 -396.846586931 -396.846586931 Force two-norm initial, final = 0.636697 3.91999e-11 Force max component initial, final = 0.494811 2.67676e-11 Final line search alpha, max atom move = 1 2.67676e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6474 | 1.6474 | 1.6474 | 0.0 | 88.29 Neigh | 0.02799 | 0.02799 | 0.02799 | 0.0 | 1.50 Comm | 0.061651 | 0.061651 | 0.061651 | 0.0 | 3.30 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.02 Modify | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.06 Other | | 0.1274 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16751 -396.88981 -396.88981 -160.84934 264.08 -587.78086 -158.84716 -396.88981 0 16800 -396.88998 -396.88998 -0.26739147 4.3066796 -0.46028767 -4.6485664 -396.88998 0 16900 -396.88999 -396.88999 1.6028266 1.4110809 3.1317407 0.26565818 -396.88999 0 17000 -396.88999 -396.88999 1.3350093 1.291731 -0.26333481 2.9766317 -396.88999 0 17100 -396.88999 -396.88999 0.90523924 0.59236546 2.1558457 -0.032493483 -396.88999 0 17200 -396.88999 -396.88999 -0.017247806 -0.072846551 -0.080740643 0.10184378 -396.88999 0 17300 -396.88999 -396.88999 -0.011565667 -0.012046018 -0.011993598 -0.010657384 -396.88999 0 17400 -396.88999 -396.88999 -1.6477407e-05 -0.00022075049 0.00040157472 -0.00023025645 -396.88999 0 17500 -396.88999 -396.88999 -5.095927e-09 6.5145914e-08 -3.0304132e-07 2.2260763e-07 -396.88999 0 17600 -396.88999 -396.88999 -4.1889253e-08 -4.8596173e-08 -4.7120924e-08 -2.9950663e-08 -396.88999 0 17649 -396.88999 -396.88999 9.6427551e-10 4.8278078e-09 5.6842024e-10 -2.5034015e-09 -396.88999 0 Loop time of 1.31703 on 1 procs for 898 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 = -396.88980507 -396.889986908 -396.889986908 Force two-norm initial, final = 0.579308 7.91257e-12 Force max component initial, final = 0.512762 4.20994e-12 Final line search alpha, max atom move = 1 4.20994e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.182 | 1.182 | 1.182 | 0.0 | 89.75 Neigh | 0.0040579 | 0.0040579 | 0.0040579 | 0.0 | 0.31 Comm | 0.024191 | 0.024191 | 0.024191 | 0.0 | 1.84 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.07 Other | | 0.1057 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 17649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17649 -396.91052 -396.91052 -62.832611 415.62356 -560.19249 -43.928909 -396.91052 0 17700 -396.91069 -396.91069 -1.2201542 -0.087974426 -2.1976198 -1.3748682 -396.91069 0 17800 -396.91069 -396.91069 -0.96784983 -1.2419093 -0.73844993 -0.92319025 -396.91069 0 17900 -396.91069 -396.91069 -0.36322369 -0.78566434 0.19545122 -0.49945797 -396.91069 0 18000 -396.91069 -396.91069 -0.45643963 -0.5693844 -0.33913755 -0.46079694 -396.91069 0 18100 -396.91069 -396.91069 0.0012686425 -0.010707072 0.003535396 0.010977603 -396.91069 0 18200 -396.91069 -396.91069 2.4808051e-05 0.00066381414 -0.001901507 0.001312117 -396.91069 0 18300 -396.91069 -396.91069 7.8609609e-05 0.00012249454 7.3134401e-05 4.0199883e-05 -396.91069 0 18400 -396.91069 -396.91069 1.7904131e-06 2.835139e-07 1.1337632e-06 3.9539622e-06 -396.91069 0 18500 -396.91069 -396.91069 -9.8982248e-09 -1.4348939e-08 -6.6740953e-09 -8.6716402e-09 -396.91069 0 18600 -396.91069 -396.91069 -1.901757e-08 -1.0037823e-09 9.9699406e-09 -6.6018868e-08 -396.91069 0 18700 -396.91069 -396.91069 -1.1188413e-09 -4.1256108e-09 -3.2076529e-10 1.0898523e-09 -396.91069 0 18766 -396.91069 -396.91069 2.7151173e-09 -5.202813e-09 6.8741669e-10 1.2660748e-08 -396.91069 0 Loop time of 1.73271 on 1 procs for 1117 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 = -396.910516645 -396.910693693 -396.910693693 Force two-norm initial, final = 0.609811 1.27775e-11 Force max component initial, final = 0.488642 1.10432e-11 Final line search alpha, max atom move = 1 1.10432e-11 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5629 | 1.5629 | 1.5629 | 0.0 | 90.20 Neigh | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.05 Comm | 0.044906 | 0.044906 | 0.044906 | 0.0 | 2.59 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.06 Other | | 0.1228 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18766 -396.90553 -396.90553 13.820881 535.23061 -506.91979 13.151823 -396.90553 0 18800 -396.90572 -396.90572 2.1464643 2.9658568 2.5867917 0.88674461 -396.90572 0 18900 -396.90572 -396.90572 -1.1629581 0.61431949 -1.3841922 -2.7190016 -396.90572 0 19000 -396.90572 -396.90572 0.48545083 0.0082431019 -0.043832542 1.4919419 -396.90572 0 19100 -396.90572 -396.90572 -0.40480993 -1.039072 -0.37634061 0.20098286 -396.90572 0 19200 -396.90572 -396.90572 0.0027290921 0.001703158 0.0022987243 0.004185394 -396.90572 0 19300 -396.90572 -396.90572 -0.00013849098 -0.00013511112 -0.00013275825 -0.00014760356 -396.90572 0 19400 -396.90572 -396.90572 -6.2311299e-07 -6.5270994e-07 -7.511487e-07 -4.6548033e-07 -396.90572 0 19500 -396.90572 -396.90572 5.0367082e-09 5.7463026e-09 8.0504745e-09 1.3133476e-09 -396.90572 0 19550 -396.90572 -396.90572 -2.3889301e-10 1.9220398e-09 5.8942135e-09 -8.5329324e-09 -396.90572 0 Loop time of 1.45414 on 1 procs for 784 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.905526122 -396.905717557 -396.905717557 Force two-norm initial, final = 0.643131 9.31823e-12 Force max component initial, final = 0.466848 7.44279e-12 Final line search alpha, max atom move = 1 7.44279e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2922 | 1.2922 | 1.2922 | 0.0 | 88.86 Neigh | 0.0024674 | 0.0024674 | 0.0024674 | 0.0 | 0.17 Comm | 0.035992 | 0.035992 | 0.035992 | 0.0 | 2.48 Output | 0.016242 | 0.016242 | 0.016242 | 0.0 | 1.12 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.05 Other | | 0.1064 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 19550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19550 -396.87317 -396.87317 86.826325 612.48319 -448.28501 96.280796 -396.87317 0 19600 -396.87339 -396.87339 0.12261528 -0.99939407 1.6743389 -0.30709898 -396.87339 0 19700 -396.87339 -396.87339 -0.92939831 -2.522879 -0.30088659 0.035570636 -396.87339 0 19800 -396.87339 -396.87339 0.1873929 -0.21404222 0.34527914 0.4309418 -396.87339 0 19900 -396.87339 -396.87339 -0.0010382903 -0.022299943 0.082684116 -0.063499044 -396.87339 0 20000 -396.87339 -396.87339 -0.056650981 -0.071014703 -0.043349546 -0.055588695 -396.87339 0 20100 -396.87339 -396.87339 -0.0014981624 -0.0056953887 0.0096970091 -0.0084961077 -396.87339 0 20200 -396.87339 -396.87339 -0.0042477309 -0.0049294602 -0.0051030493 -0.0027106832 -396.87339 0 20300 -396.87339 -396.87339 -0.00010402281 -0.00011243925 -9.6916233e-05 -0.00010271295 -396.87339 0 20400 -396.87339 -396.87339 5.6369854e-09 3.9772884e-09 8.8744709e-09 4.0591969e-09 -396.87339 0 20500 -396.87339 -396.87339 8.1693704e-10 2.8183322e-09 -4.0855669e-11 -3.2666544e-10 -396.87339 0 20512 -396.87339 -396.87339 -4.7731356e-09 -5.9762113e-09 1.0800734e-09 -9.423269e-09 -396.87339 0 Loop time of 1.20258 on 1 procs for 962 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 = -396.873173828 -396.873389975 -396.873389975 Force two-norm initial, final = 0.667478 9.84581e-12 Force max component initial, final = 0.534235 8.21971e-12 Final line search alpha, max atom move = 1 8.21971e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0832 | 1.0832 | 1.0832 | 0.0 | 90.07 Neigh | 0.0034621 | 0.0034621 | 0.0034621 | 0.0 | 0.29 Comm | 0.037509 | 0.037509 | 0.037509 | 0.0 | 3.12 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.07 Other | | 0.07732 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 20512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20512 -396.81073 -396.81073 139.82255 595.05992 -395.35147 219.75919 -396.81073 0 20600 -396.81099 -396.81099 -6.1311223 -11.923876 -4.2949703 -2.1745208 -396.81099 0 20700 -396.81099 -396.81099 -0.74270574 -1.0505688 -2.8916244 1.714076 -396.81099 0 20800 -396.81099 -396.81099 -0.27526226 -0.56539147 0.23637363 -0.49676894 -396.81099 0 20900 -396.81099 -396.81099 -0.0054106685 -0.032951859 0.014235715 0.0024841383 -396.81099 0 21000 -396.81099 -396.81099 -0.0001293021 -0.00014028827 -0.00011392435 -0.00013369367 -396.81099 0 21100 -396.81099 -396.81099 -1.9266648e-08 1.3997734e-06 -7.2089199e-07 -7.3668137e-07 -396.81099 0 21161 -396.81099 -396.81099 1.1997697e-09 1.3701969e-09 1.6767574e-09 5.5235486e-10 -396.81099 0 Loop time of 1.07433 on 1 procs for 649 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.810730534 -396.810987472 -396.810987472 Force two-norm initial, final = 0.652484 3.9226e-12 Force max component initial, final = 0.519069 1.46332e-12 Final line search alpha, max atom move = 1 1.46332e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90242 | 0.90242 | 0.90242 | 0.0 | 84.00 Neigh | 0.031749 | 0.031749 | 0.031749 | 0.0 | 2.96 Comm | 0.019185 | 0.019185 | 0.019185 | 0.0 | 1.79 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.06 Other | | 0.1201 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21161 -396.7156 -396.7156 163.43247 468.25666 -342.66975 364.7105 -396.7156 0 21200 -396.71604 -396.71604 -1.1086719 -13.051994 2.8797726 6.8462053 -396.71604 0 21300 -396.71606 -396.71606 -2.1137727 -2.9536432 -0.86492091 -2.5227539 -396.71606 0 21400 -396.71606 -396.71606 0.00024836073 0.16706808 -0.28022625 0.11390325 -396.71606 0 21500 -396.71606 -396.71606 0.002720985 0.0030582872 0.0027488181 0.0023558496 -396.71606 0 21600 -396.71606 -396.71606 3.2527127e-06 2.3896937e-06 3.9382212e-06 3.4302232e-06 -396.71606 0 21700 -396.71606 -396.71606 4.0221192e-09 3.3044372e-09 8.9836964e-09 -2.2177606e-10 -396.71606 0 21761 -396.71606 -396.71606 -1.7601016e-09 -2.1799563e-09 -2.0667441e-09 -1.0336043e-09 -396.71606 0 Loop time of 1.21288 on 1 procs for 600 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.715598286 -396.716064446 -396.716064446 Force two-norm initial, final = 0.601295 3.29933e-12 Force max component initial, final = 0.408497 1.9014e-12 Final line search alpha, max atom move = 1 1.9014e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0483 | 1.0483 | 1.0483 | 0.0 | 86.43 Neigh | 0.015842 | 0.015842 | 0.015842 | 0.0 | 1.31 Comm | 0.025958 | 0.025958 | 0.025958 | 0.0 | 2.14 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.05 Other | | 0.1221 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 21761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21761 -396.58902 -396.58902 186.65461 259.75037 -270.94421 571.15767 -396.58902 0 21800 -396.59041 -396.59041 -45.042664 -67.272671 -51.030133 -16.825188 -396.59041 0 21900 -396.59047 -396.59047 3.4571099 0.95947595 6.5932205 2.8186332 -396.59047 0 22000 -396.59048 -396.59048 -2.72372 0.15799449 -0.52931955 -7.7998349 -396.59048 0 22100 -396.59048 -396.59048 -0.16201624 -0.42872711 -0.1889035 0.13158188 -396.59048 0 22200 -396.59048 -396.59048 -0.0029334459 -0.0026356467 -0.0039116976 -0.0022529932 -396.59048 0 22300 -396.59048 -396.59048 -2.1710818e-05 -1.5066222e-05 -2.2199811e-05 -2.7866419e-05 -396.59048 0 22400 -396.59048 -396.59048 -1.6460557e-08 8.6245423e-08 -1.5307477e-07 1.7447669e-08 -396.59048 0 22425 -396.59048 -396.59048 -3.1264432e-11 -3.6114553e-08 -6.8842743e-08 1.048635e-07 -396.59048 0 Loop time of 1.33669 on 1 procs for 664 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 = -396.589021004 -396.590476124 -396.590476124 Force two-norm initial, final = 0.610998 1.18585e-10 Force max component initial, final = 0.498322 9.14803e-11 Final line search alpha, max atom move = 1 9.14803e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0986 | 1.0986 | 1.0986 | 0.0 | 82.19 Neigh | 0.064163 | 0.064163 | 0.064163 | 0.0 | 4.80 Comm | 0.034069 | 0.034069 | 0.034069 | 0.0 | 2.55 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.05 Other | | 0.139 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 22425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22425 -396.43993 -396.43993 224.09299 -4.9764233 -184.99887 862.25427 -396.43993 0 22500 -396.44437 -396.44437 -16.183091 -72.91679 -3.1778848 27.545402 -396.44437 0 22600 -396.44447 -396.44447 -0.76249373 -0.95778585 -0.65079845 -0.67889689 -396.44447 0 22700 -396.44447 -396.44447 0.15042414 0.48017946 0.13036159 -0.15926864 -396.44447 0 22800 -396.44447 -396.44447 0.17182453 -0.34696008 1.4025232 -0.54008954 -396.44447 0 22900 -396.44447 -396.44447 0.006582402 0.0097108093 0.0036150831 0.0064213135 -396.44447 0 23000 -396.44447 -396.44447 8.2412891e-06 1.046545e-05 6.5076891e-06 7.7507282e-06 -396.44447 0 23100 -396.44447 -396.44447 1.6277067e-08 3.8353274e-08 5.1458225e-09 5.3321047e-09 -396.44447 0 23200 -396.44447 -396.44447 -7.9741661e-10 5.1366909e-09 -1.2566192e-08 5.0372515e-09 -396.44447 0 23232 -396.44447 -396.44447 1.6959177e-09 1.4133273e-09 5.8004541e-10 3.0943804e-09 -396.44447 0 Loop time of 0.882259 on 1 procs for 807 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 = -396.439928331 -396.444473604 -396.444473604 Force two-norm initial, final = 0.801806 3.30256e-12 Force max component initial, final = 0.75242 2.69961e-12 Final line search alpha, max atom move = 1 2.69961e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74429 | 0.74429 | 0.74429 | 0.0 | 84.36 Neigh | 0.032893 | 0.032893 | 0.032893 | 0.0 | 3.73 Comm | 0.025817 | 0.025817 | 0.025817 | 0.0 | 2.93 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.09 Other | | 0.07829 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23232 -396.28406 -396.28406 195.92009 -247.85928 -132.2074 967.82696 -396.28406 0 23300 -396.29028 -396.29028 -51.746709 8.8911421 -136.26218 -27.869087 -396.29028 0 23400 -396.29043 -396.29043 -1.8878052 -1.9903346 -3.8130605 0.13997948 -396.29043 0 23500 -396.29043 -396.29043 -1.099041 -0.90600063 -0.8834166 -1.5077058 -396.29043 0 23600 -396.29043 -396.29043 0.092131081 -0.0011019891 0.18860574 0.088889492 -396.29043 0 23700 -396.29043 -396.29043 0.017472175 0.015338057 0.01737361 0.01970486 -396.29043 0 23800 -396.29043 -396.29043 0.00035694306 0.00063357143 0.00070874324 -0.00027148548 -396.29043 0 23900 -396.29043 -396.29043 6.84872e-06 6.4824939e-06 2.8133574e-05 -1.4069908e-05 -396.29043 0 24000 -396.29043 -396.29043 -3.2195742e-10 -1.8431746e-08 -1.1351527e-08 2.8817401e-08 -396.29043 0 24027 -396.29043 -396.29043 1.6864441e-08 1.9307381e-08 -6.4386439e-08 9.567238e-08 -396.29043 0 Loop time of 1.0545 on 1 procs for 795 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 = -396.284063262 -396.290428935 -396.290428935 Force two-norm initial, final = 0.917423 1.03741e-10 Force max component initial, final = 0.844799 8.34871e-11 Final line search alpha, max atom move = 1 8.34871e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88394 | 0.88394 | 0.88394 | 0.0 | 83.83 Neigh | 0.030531 | 0.030531 | 0.030531 | 0.0 | 2.90 Comm | 0.026652 | 0.026652 | 0.026652 | 0.0 | 2.53 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.08 Other | | 0.1123 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24027 -396.12829 -396.12829 162.34282 -345.3011 -70.01396 902.34353 -396.12829 0 24100 -396.1343 -396.1343 -14.982184 -53.758357 3.9405855 4.8712195 -396.1343 0 24200 -396.13434 -396.13434 -11.492143 -3.9003839 -20.221327 -10.354718 -396.13434 0 24300 -396.13435 -396.13435 4.730624 6.2470154 4.6987677 3.246089 -396.13435 0 24400 -396.13435 -396.13435 -0.12368442 -0.15454866 -0.097352021 -0.11915259 -396.13435 0 24500 -396.13435 -396.13435 -0.018239161 -0.025371103 -0.010628736 -0.018717644 -396.13435 0 24600 -396.13435 -396.13435 -4.0260774e-05 -4.1506296e-05 -2.3925842e-05 -5.5350185e-05 -396.13435 0 24700 -396.13435 -396.13435 -2.7997628e-07 2.2728002e-06 -6.2323488e-09 -3.1064967e-06 -396.13435 0 24730 -396.13435 -396.13435 -3.8517846e-07 -1.7499968e-07 -4.7046288e-07 -5.1007281e-07 -396.13435 0 Loop time of 0.9548 on 1 procs for 703 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 = -396.128292584 -396.134349295 -396.134349295 Force two-norm initial, final = 0.882708 7.66917e-10 Force max component initial, final = 0.787915 4.45279e-10 Final line search alpha, max atom move = 1 4.45279e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77779 | 0.77779 | 0.77779 | 0.0 | 81.46 Neigh | 0.051365 | 0.051365 | 0.051365 | 0.0 | 5.38 Comm | 0.025061 | 0.025061 | 0.025061 | 0.0 | 2.62 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.08 Other | | 0.09963 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24730 -395.97635 -395.97635 157.86394 -337.7809 -8.0560037 819.42873 -395.97635 0 24800 -395.98174 -395.98174 43.814294 8.7356678 -21.633642 144.34085 -395.98174 0 24900 -395.98184 -395.98184 -1.4535562 8.3170512 -3.0132211 -9.6644988 -395.98184 0 25000 -395.98184 -395.98184 0.12853628 0.8899698 -0.15244481 -0.35191616 -395.98184 0 25100 -395.98184 -395.98184 -0.01790771 -0.017426455 0.026880472 -0.063177148 -395.98184 0 25180 -395.98184 -395.98184 0.0005375443 0.0024537794 -0.0017281411 0.00088699456 -395.98184 0 Loop time of 0.528804 on 1 procs for 450 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.976350188 -395.981842359 -395.981842359 Force two-norm initial, final = 0.810863 3.64444e-06 Force max component initial, final = 0.715767 2.14488e-06 Final line search alpha, max atom move = 1 2.14488e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42266 | 0.42266 | 0.42266 | 0.0 | 79.93 Neigh | 0.044762 | 0.044762 | 0.044762 | 0.0 | 8.46 Comm | 0.01665 | 0.01665 | 0.01665 | 0.0 | 3.15 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.09 Other | | 0.04417 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 79 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25180 -395.83375 -395.83375 147.85041 -296.20745 10.237396 729.52128 -395.83375 0 25200 -395.83776 -395.83776 125.26349 -109.28591 418.99051 66.085873 -395.83776 0 25300 -395.83842 -395.83842 23.554343 -2.2171584 29.684065 43.196122 -395.83842 0 25400 -395.83844 -395.83844 1.0910535 2.2794664 -0.59303006 1.5867241 -395.83844 0 25500 -395.83845 -395.83845 0.79175169 0.8988354 0.78125817 0.69516149 -395.83845 0 25600 -395.83845 -395.83845 -0.00083502357 -0.016195192 -0.0083499818 0.022040103 -395.83845 0 25700 -395.83845 -395.83845 0.00040780245 0.00024555861 0.00059744523 0.00038040353 -395.83845 0 25781 -395.83845 -395.83845 1.8089355e-08 -3.4085926e-09 5.7819745e-08 -1.4308626e-10 -395.83845 0 Loop time of 0.71655 on 1 procs for 601 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.833754426 -395.838445353 -395.838445353 Force two-norm initial, final = 0.723164 4.67232e-10 Force max component initial, final = 0.637465 9.53973e-11 Final line search alpha, max atom move = 1 9.53973e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57157 | 0.57157 | 0.57157 | 0.0 | 79.77 Neigh | 0.057642 | 0.057642 | 0.057642 | 0.0 | 8.04 Comm | 0.022717 | 0.022717 | 0.022717 | 0.0 | 3.17 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.09 Other | | 0.06387 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25781 -395.70521 -395.70521 114.38251 -259.92651 -35.409527 638.48357 -395.70521 0 25800 -395.7085 -395.7085 -119.99367 -158.43655 -260.56751 59.023061 -395.7085 0 25900 -395.70891 -395.70891 2.7628667 6.8472617 -8.8087526 10.250091 -395.70891 0 26000 -395.70891 -395.70891 0.06640279 0.32668982 0.018999209 -0.14648065 -395.70891 0 26100 -395.70891 -395.70891 0.018445514 -0.0050284081 0.021671369 0.038693581 -395.70891 0 26200 -395.70891 -395.70891 3.8704047e-06 -3.9350029e-05 4.9154832e-05 1.806411e-06 -395.70891 0 26271 -395.70891 -395.70891 -7.9447844e-08 -6.688277e-07 3.405102e-07 8.9973968e-08 -395.70891 0 Loop time of 0.71445 on 1 procs for 490 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 = -395.705209956 -395.70891346 -395.70891346 Force two-norm initial, final = 0.634217 6.64673e-10 Force max component initial, final = 0.558115 5.84953e-10 Final line search alpha, max atom move = 1 5.84953e-10 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56348 | 0.56348 | 0.56348 | 0.0 | 78.87 Neigh | 0.038031 | 0.038031 | 0.038031 | 0.0 | 5.32 Comm | 0.017096 | 0.017096 | 0.017096 | 0.0 | 2.39 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.017106 | 0.017106 | 0.017106 | 0.0 | 2.39 Other | | 0.07862 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26271 -395.59432 -395.59432 57.815138 -251.67401 -122.934 548.05342 -395.59432 0 26300 -395.59676 -395.59676 -69.322562 -99.806279 24.556 -132.71741 -395.59676 0 26400 -395.59699 -395.59699 -6.4010838 -17.022031 -5.4742004 3.2929799 -395.59699 0 26500 -395.59699 -395.59699 2.8282791 4.0619286 3.2125472 1.2103615 -395.59699 0 26600 -395.597 -395.597 -0.38064505 0.36318878 -0.85935319 -0.64577075 -395.597 0 26700 -395.597 -395.597 -0.078891306 -0.067998454 -0.11704943 -0.051626035 -395.597 0 26800 -395.597 -395.597 -0.00063044178 -0.00083916759 0.00016112627 -0.001213284 -395.597 0 26900 -395.597 -395.597 -2.2429496e-05 -0.0001207857 0.000238955 -0.00018545779 -395.597 0 26913 -395.597 -395.597 4.1692627e-06 6.2873287e-06 5.6611604e-06 5.5929889e-07 -395.597 0 Loop time of 1.37354 on 1 procs for 642 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.594319784 -395.596995122 -395.596995122 Force two-norm initial, final = 0.561559 1.4009e-08 Force max component initial, final = 0.479221 5.50002e-09 Final line search alpha, max atom move = 1 5.50002e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1668 | 1.1668 | 1.1668 | 0.0 | 84.95 Neigh | 0.067355 | 0.067355 | 0.067355 | 0.0 | 4.90 Comm | 0.020603 | 0.020603 | 0.020603 | 0.0 | 1.50 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.05 Other | | 0.1179 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26913 -395.50385 -395.50385 -3.944112 -293.21958 -177.73788 459.12513 -395.50385 0 27000 -395.50559 -395.50559 5.409562 2.2375876 6.8751509 7.1159477 -395.50559 0 27100 -395.50561 -395.50561 -1.9750119 1.9504889 -4.0155125 -3.860012 -395.50561 0 27200 -395.50561 -395.50561 -1.8874218 -0.45546334 -1.6948873 -3.5119149 -395.50561 0 27300 -395.50561 -395.50561 -0.066329839 8.8730974e-05 -0.19140982 -0.0076684241 -395.50561 0 27400 -395.50561 -395.50561 0.048285791 -0.082198514 0.14804698 0.079008903 -395.50561 0 27500 -395.50561 -395.50561 0.00066626674 -7.6916748e-05 0.00077332212 0.0013023949 -395.50561 0 27600 -395.50561 -395.50561 0.0082397134 0.0010497479 0.021017013 0.0026523788 -395.50561 0 27686 -395.50561 -395.50561 -5.0418707e-05 -3.335515e-05 -1.9267574e-05 -9.8633396e-05 -395.50561 0 Loop time of 1.43899 on 1 procs for 773 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 = -395.503854632 -395.505611622 -395.505611622 Force two-norm initial, final = 0.515807 9.51043e-08 Force max component initial, final = 0.401567 8.62519e-08 Final line search alpha, max atom move = 1 8.62519e-08 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2138 | 1.2138 | 1.2138 | 0.0 | 84.35 Neigh | 0.048376 | 0.048376 | 0.048376 | 0.0 | 3.36 Comm | 0.043815 | 0.043815 | 0.043815 | 0.0 | 3.04 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.07 Other | | 0.1319 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27686 -395.43502 -395.43502 -90.509698 -423.32491 -187.72194 339.51776 -395.43502 0 27700 -395.43566 -395.43566 -14.71328 7.1276493 -41.073288 -10.1942 -395.43566 0 27800 -395.4359 -395.4359 3.3269202 6.9844012 -1.2101697 4.206529 -395.4359 0 27900 -395.4359 -395.4359 -0.40428699 -0.4421791 -0.96713922 0.19645734 -395.4359 0 28000 -395.4359 -395.4359 -0.48611476 -0.24692793 0.050360818 -1.2617772 -395.4359 0 28100 -395.4359 -395.4359 0.011451399 0.020903863 0.014452358 -0.0010020231 -395.4359 0 28106 -395.4359 -395.4359 0.022188767 0.033286443 0.030451205 0.0028286545 -395.4359 0 Loop time of 0.73592 on 1 procs for 420 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.435023474 -395.435898589 -395.435898589 Force two-norm initial, final = 0.508301 5.73334e-05 Force max component initial, final = 0.370327 2.91281e-05 Final line search alpha, max atom move = 1 2.91281e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59061 | 0.59061 | 0.59061 | 0.0 | 80.25 Neigh | 0.049468 | 0.049468 | 0.049468 | 0.0 | 6.72 Comm | 0.014168 | 0.014168 | 0.014168 | 0.0 | 1.93 Output | 0.0069194 | 0.0069194 | 0.0069194 | 0.0 | 0.94 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.07 Other | | 0.07427 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28106 -395.38684 -395.38684 -145.89002 -491.96173 -157.5093 211.80096 -395.38684 0 28200 -395.38716 -395.38716 -5.4139646 2.7734194 -11.602425 -7.4128886 -395.38716 0 28300 -395.38717 -395.38717 -0.051047568 1.2336477 -0.0065513914 -1.380239 -395.38717 0 28400 -395.38717 -395.38717 -0.037411798 0.37613873 -0.17516388 -0.31321024 -395.38717 0 28500 -395.38717 -395.38717 -0.019651701 -0.094588766 0.045624872 -0.0099912089 -395.38717 0 28600 -395.38717 -395.38717 0.0052263479 0.0067736602 0.0038050733 0.0051003103 -395.38717 0 28700 -395.38717 -395.38717 -2.6318905e-06 -4.4307491e-06 -7.179249e-06 3.7143264e-06 -395.38717 0 28800 -395.38717 -395.38717 3.9442712e-07 4.8350971e-07 4.3444499e-07 2.6532667e-07 -395.38717 0 28813 -395.38717 -395.38717 -3.9642862e-07 7.4684057e-07 -1.3015089e-06 -6.3461757e-07 -395.38717 0 Loop time of 1.45106 on 1 procs for 707 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.38684489 -395.387166039 -395.387166039 Force two-norm initial, final = 0.48996 1.42947e-09 Force max component initial, final = 0.430405 1.13863e-09 Final line search alpha, max atom move = 1 1.13863e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.233 | 1.233 | 1.233 | 0.0 | 84.97 Neigh | 0.024251 | 0.024251 | 0.024251 | 0.0 | 1.67 Comm | 0.037195 | 0.037195 | 0.037195 | 0.0 | 2.56 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.05 Other | | 0.1557 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28813 -395.36013 -395.36013 -103.62603 -328.57825 -96.085485 113.78563 -395.36013 0 28900 -395.36023 -395.36023 1.2821992 1.0961399 1.2265666 1.523891 -395.36023 0 29000 -395.36023 -395.36023 0.0073697607 0.15093325 -0.22706653 0.098242567 -395.36023 0 29100 -395.36023 -395.36023 -0.0066079416 -0.096546979 -0.020746437 0.097469591 -395.36023 0 29200 -395.36023 -395.36023 0.0040886989 -0.088931534 0.030757371 0.07044026 -395.36023 0 29300 -395.36023 -395.36023 -7.6957104e-05 -2.9995474e-05 0.00016234062 -0.00036321646 -395.36023 0 29400 -395.36023 -395.36023 -6.6904111e-06 -8.0816649e-06 -5.7019805e-06 -6.287588e-06 -395.36023 0 29500 -395.36023 -395.36023 -7.7047952e-08 -7.1758899e-08 -1.0954626e-07 -4.9838693e-08 -395.36023 0 29600 -395.36023 -395.36023 -4.124227e-10 -8.1171253e-10 -2.8069456e-09 2.3813901e-09 -395.36023 0 29662 -395.36023 -395.36023 -6.4986138e-10 -1.1030842e-11 -9.8081319e-10 -9.577401e-10 -395.36023 0 Loop time of 1.60376 on 1 procs for 849 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.360133551 -395.360227541 -395.360227541 Force two-norm initial, final = 0.31608 1.64462e-12 Force max component initial, final = 0.28746 8.5804e-13 Final line search alpha, max atom move = 1 8.5804e-13 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3799 | 1.3799 | 1.3799 | 0.0 | 86.04 Neigh | 0.029693 | 0.029693 | 0.029693 | 0.0 | 1.85 Comm | 0.050854 | 0.050854 | 0.050854 | 0.0 | 3.17 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.06 Other | | 0.1422 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 29662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29662 -395.35665 -395.35665 -15.632174 -43.189229 -16.691798 12.984506 -395.35665 0 29700 -395.35666 -395.35666 -0.63423064 1.0156688 -0.81792327 -2.1004374 -395.35666 0 29800 -395.35667 -395.35667 2.4902895 2.5778907 2.2443568 2.648621 -395.35667 0 29900 -395.35667 -395.35667 -0.047862488 -0.55812168 -0.39038417 0.80491838 -395.35667 0 30000 -395.35667 -395.35667 -0.027917526 -0.72908494 -1.6619294 2.3072617 -395.35667 0 30100 -395.35667 -395.35667 -0.16208149 -0.65285592 -0.080979253 0.2475907 -395.35667 0 30200 -395.35667 -395.35667 -0.14524658 0.21151184 -0.3953064 -0.25194519 -395.35667 0 30300 -395.35667 -395.35667 -0.22157736 -0.3539461 -0.17276397 -0.13802201 -395.35667 0 30400 -395.35667 -395.35667 0.013198307 0.014443368 0.016583352 0.0085682004 -395.35667 0 30500 -395.35667 -395.35667 0.00056400412 7.8751157e-05 0.00084438721 0.00076887398 -395.35667 0 30600 -395.35667 -395.35667 4.4993991e-06 8.1838313e-06 1.0936511e-05 -5.6221452e-06 -395.35667 0 30700 -395.35667 -395.35667 1.8131831e-08 2.5610383e-09 8.4636098e-08 -3.2801642e-08 -395.35667 0 30716 -395.35667 -395.35667 -2.8350887e-08 -4.6860656e-08 -8.6812273e-09 -2.951078e-08 -395.35667 0 Loop time of 1.71767 on 1 procs for 1054 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 = -395.356653837 -395.356666329 -395.356666329 Force two-norm initial, final = 0.0425542 5.10089e-11 Force max component initial, final = 0.0377834 4.0996e-11 Final line search alpha, max atom move = 1 4.0996e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5173 | 1.5173 | 1.5173 | 0.0 | 88.34 Neigh | 0.0031972 | 0.0031972 | 0.0031972 | 0.0 | 0.19 Comm | 0.048242 | 0.048242 | 0.048242 | 0.0 | 2.81 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.07 Other | | 0.1475 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 30716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30716 -395.37697 -395.37697 70.406534 252.60554 65.012377 -106.39831 -395.37697 0 30800 -395.37704 -395.37704 0.84670914 -2.0770417 1.2982402 3.3189289 -395.37704 0 30900 -395.37704 -395.37704 -0.32987288 -0.032221875 -1.083695 0.12629825 -395.37704 0 31000 -395.37704 -395.37704 -0.0053513019 -0.0066734094 0.013321564 -0.022702061 -395.37704 0 31100 -395.37704 -395.37704 -0.00072416228 -0.00072207928 -0.00074817339 -0.00070223416 -395.37704 0 31200 -395.37704 -395.37704 5.2441837e-09 1.5577906e-07 -2.2008339e-07 8.0036882e-08 -395.37704 0 31300 -395.37704 -395.37704 1.0736325e-08 2.0963638e-08 -2.081638e-08 3.2061716e-08 -395.37704 0 31330 -395.37704 -395.37704 2.1787328e-08 1.1998572e-08 1.4424697e-08 3.8938717e-08 -395.37704 0 Loop time of 1.0639 on 1 procs for 614 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.37696684 -395.377043808 -395.377043808 Force two-norm initial, final = 0.24692 4.29492e-11 Force max component initial, final = 0.220987 3.40691e-11 Final line search alpha, max atom move = 1 3.40691e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9283 | 0.9283 | 0.9283 | 0.0 | 87.25 Neigh | 0.010393 | 0.010393 | 0.010393 | 0.0 | 0.98 Comm | 0.029781 | 0.029781 | 0.029781 | 0.0 | 2.80 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.06 Other | | 0.0947 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 31330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31330 -395.42041 -395.42041 110.03918 452.11388 133.94299 -255.93934 -395.42041 0 31400 -395.42074 -395.42074 -43.038469 -37.257598 -14.422333 -77.435477 -395.42074 0 31500 -395.42077 -395.42077 1.7037637 0.18355815 3.9443068 0.98342623 -395.42077 0 31600 -395.42077 -395.42077 0.27482572 0.25531215 -0.010028736 0.57919374 -395.42077 0 31700 -395.42077 -395.42077 0.038965806 -0.18655277 0.024978581 0.27847161 -395.42077 0 31800 -395.42077 -395.42077 0.016863923 0.011113432 0.014376964 0.025101373 -395.42077 0 31900 -395.42077 -395.42077 -0.0021738324 0.0074275563 -0.0034858928 -0.010463161 -395.42077 0 32000 -395.42077 -395.42077 -0.0019185007 -0.0016971851 -0.0033006995 -0.00075761741 -395.42077 0 32100 -395.42077 -395.42077 4.2947232e-06 1.382043e-07 -3.6254483e-06 1.6371414e-05 -395.42077 0 32200 -395.42077 -395.42077 -1.8726764e-08 -2.3378377e-08 -3.7415833e-08 4.613919e-09 -395.42077 0 32224 -395.42077 -395.42077 -4.0266309e-09 -9.3591606e-09 -1.0808543e-08 8.0878113e-09 -395.42077 0 Loop time of 2.02496 on 1 procs for 894 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.420414558 -395.420770016 -395.420770016 Force two-norm initial, final = 0.470837 1.51164e-11 Force max component initial, final = 0.395528 9.45577e-12 Final line search alpha, max atom move = 1 9.45577e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7306 | 1.7306 | 1.7306 | 0.0 | 85.47 Neigh | 0.059866 | 0.059866 | 0.059866 | 0.0 | 2.96 Comm | 0.051362 | 0.051362 | 0.051362 | 0.0 | 2.54 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.05 Other | | 0.1818 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 70 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 : 32224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32224 -395.48652 -395.48652 53.150172 435.3169 177.30309 -453.16947 -395.48652 0 32300 -395.48758 -395.48758 -7.4330359 -9.9719888 -5.0782418 -7.248877 -395.48758 0 32400 -395.48758 -395.48758 2.0586139 4.1553591 1.8334204 0.18706232 -395.48758 0 32500 -395.48758 -395.48758 -0.49869886 -1.8345406 1.0476739 -0.70922992 -395.48758 0 32600 -395.48758 -395.48758 -0.12442137 -0.065116707 -0.03134641 -0.27680099 -395.48758 0 32700 -395.48758 -395.48758 -0.0013466168 0.015747716 -0.0029960542 -0.016791512 -395.48758 0 32800 -395.48758 -395.48758 -0.0078516248 -0.018025188 -0.0063817083 0.00085202173 -395.48758 0 32900 -395.48758 -395.48758 -2.3775776e-05 -0.00090538332 0.00026235431 0.00057170168 -395.48758 0 33000 -395.48758 -395.48758 -1.0858464e-08 -2.6990521e-07 -2.5443857e-07 4.9176838e-07 -395.48758 0 33100 -395.48758 -395.48758 1.6584511e-08 2.6198913e-08 1.3108878e-08 1.0445742e-08 -395.48758 0 33113 -395.48758 -395.48758 -1.6427417e-08 -3.5211001e-09 -2.3533178e-08 -2.2227973e-08 -395.48758 0 Loop time of 1.13034 on 1 procs for 889 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 = -395.486522618 -395.487583522 -395.487583522 Force two-norm initial, final = 0.576119 2.96758e-11 Force max component initial, final = 0.39645 2.05849e-11 Final line search alpha, max atom move = 1 2.05849e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97382 | 0.97382 | 0.97382 | 0.0 | 86.15 Neigh | 0.017911 | 0.017911 | 0.017911 | 0.0 | 1.58 Comm | 0.029585 | 0.029585 | 0.029585 | 0.0 | 2.62 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.09 Other | | 0.1079 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 33113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33113 -395.57696 -395.57696 -68.770021 264.17587 187.30734 -657.79327 -395.57696 0 33200 -395.57916 -395.57916 -9.6794525 -18.279469 1.1304013 -11.88929 -395.57916 0 33300 -395.5792 -395.5792 5.8610345 9.8038473 -0.75758672 8.5368429 -395.5792 0 33400 -395.57921 -395.57921 5.0423502 13.778326 9.682752 -8.3340277 -395.57921 0 33500 -395.57922 -395.57922 0.094806552 1.6044756 -3.13755 1.817494 -395.57922 0 33600 -395.57922 -395.57922 0.12445318 -0.1442356 -0.23818819 0.75578335 -395.57922 0 33700 -395.57922 -395.57922 0.17170632 -0.0051889616 0.35262205 0.16768588 -395.57922 0 33800 -395.57922 -395.57922 0.016588887 0.0092058322 0.074666234 -0.034105405 -395.57922 0 33900 -395.57922 -395.57922 -2.0147905e-06 3.9982817e-05 -3.6207207e-05 -9.8199817e-06 -395.57922 0 34000 -395.57922 -395.57922 -1.4402874e-07 -1.0052627e-06 4.9051974e-07 8.265677e-08 -395.57922 0 34100 -395.57922 -395.57922 -3.6207773e-08 -9.2723066e-08 -4.9929312e-08 3.4029059e-08 -395.57922 0 34117 -395.57922 -395.57922 3.1016249e-09 3.3957608e-09 4.1693308e-09 1.7397833e-09 -395.57922 0 Loop time of 1.25468 on 1 procs for 1004 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.576957149 -395.579219373 -395.579219373 Force two-norm initial, final = 0.653176 6.54624e-12 Force max component initial, final = 0.575404 3.64597e-12 Final line search alpha, max atom move = 1 3.64597e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0473 | 1.0473 | 1.0473 | 0.0 | 83.47 Neigh | 0.062191 | 0.062191 | 0.062191 | 0.0 | 4.96 Comm | 0.036254 | 0.036254 | 0.036254 | 0.0 | 2.89 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.10 Other | | 0.1075 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34117 -395.69258 -395.69258 -147.10967 183.15672 159.30002 -783.78574 -395.69258 0 34200 -395.69584 -395.69584 -3.8580358 15.299042 -12.09603 -14.777119 -395.69584 0 34300 -395.69588 -395.69588 -0.6348123 -2.1539475 1.6679221 -1.4184115 -395.69588 0 34400 -395.69588 -395.69588 0.47959078 0.89583339 1.3607646 -0.81782563 -395.69588 0 34500 -395.69588 -395.69588 0.12283517 0.4678429 -0.17171332 0.072375928 -395.69588 0 34600 -395.69588 -395.69588 0.00015908516 0.00016455439 0.00017196782 0.00014073326 -395.69588 0 34700 -395.69588 -395.69588 2.1583759e-06 1.4626268e-06 2.594275e-06 2.418226e-06 -395.69588 0 34800 -395.69588 -395.69588 4.2576692e-09 -4.6822548e-09 7.0595826e-09 1.039568e-08 -395.69588 0 34803 -395.69588 -395.69588 -3.0184641e-09 1.2462862e-09 -5.0568e-09 -5.2448787e-09 -395.69588 0 Loop time of 1.21373 on 1 procs for 686 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.692582124 -395.69588117 -395.69588117 Force two-norm initial, final = 0.736225 6.89679e-12 Force max component initial, final = 0.685457 4.58776e-12 Final line search alpha, max atom move = 1 4.58776e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97728 | 0.97728 | 0.97728 | 0.0 | 80.52 Neigh | 0.095397 | 0.095397 | 0.095397 | 0.0 | 7.86 Comm | 0.038618 | 0.038618 | 0.038618 | 0.0 | 3.18 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.06 Other | | 0.1015 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 87 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34803 -395.83021 -395.83021 -189.19148 190.51668 88.04858 -846.1397 -395.83021 0 34900 -395.83407 -395.83407 51.202152 26.277298 112.2228 15.106355 -395.83407 0 35000 -395.83419 -395.83419 -17.466142 -18.343953 -25.540873 -8.5135987 -395.83419 0 35100 -395.83423 -395.83423 -0.54529175 -0.036199922 -2.8773791 1.2777038 -395.83423 0 35200 -395.83423 -395.83423 0.0054466984 0.012095284 0.014506787 -0.010261975 -395.83423 0 35300 -395.83423 -395.83423 0.0058455912 0.0052620547 0.0046903037 0.0075844151 -395.83423 0 35400 -395.83423 -395.83423 4.4313516e-07 7.0523237e-07 1.2315518e-06 -6.0737865e-07 -395.83423 0 35415 -395.83423 -395.83423 -7.2430324e-08 3.1411116e-07 -2.7299694e-07 -2.5840519e-07 -395.83423 0 Loop time of 1.23027 on 1 procs for 612 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.830207325 -395.83423239 -395.83423239 Force two-norm initial, final = 0.78747 1.44602e-09 Force max component initial, final = 0.739777 3.53278e-10 Final line search alpha, max atom move = 1 3.53278e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95065 | 0.95065 | 0.95065 | 0.0 | 77.27 Neigh | 0.11389 | 0.11389 | 0.11389 | 0.0 | 9.26 Comm | 0.0399 | 0.0399 | 0.0399 | 0.0 | 3.24 Output | 0.0041814 | 0.0041814 | 0.0041814 | 0.0 | 0.34 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.06 Other | | 0.1209 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 150 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35415 -395.98404 -395.98404 -204.1474 243.36963 15.081759 -870.8936 -395.98404 0 35500 -395.9885 -395.9885 6.115357 14.446849 1.6281523 2.2710696 -395.9885 0 35600 -395.98854 -395.98854 -1.4446756 -0.83598478 -1.5432321 -1.95481 -395.98854 0 35700 -395.98854 -395.98854 0.38080982 0.89968995 -0.75077818 0.9935177 -395.98854 0 35800 -395.98854 -395.98854 -0.062925173 -0.073488112 -0.068498722 -0.046788686 -395.98854 0 35900 -395.98854 -395.98854 -1.5438991e-07 2.8928849e-06 -5.7865827e-06 2.4305281e-06 -395.98854 0 36000 -395.98854 -395.98854 -8.5402228e-08 -1.0350176e-07 -4.4053395e-08 -1.0865153e-07 -395.98854 0 36054 -395.98854 -395.98854 -1.051432e-08 1.2063417e-08 -3.1750659e-08 -1.1855719e-08 -395.98854 0 Loop time of 0.842004 on 1 procs for 639 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.984041076 -395.988538781 -395.988538781 Force two-norm initial, final = 0.821369 3.17288e-11 Force max component initial, final = 0.761197 2.77462e-11 Final line search alpha, max atom move = 1 2.77462e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68475 | 0.68475 | 0.68475 | 0.0 | 81.32 Neigh | 0.048028 | 0.048028 | 0.048028 | 0.0 | 5.70 Comm | 0.022816 | 0.022816 | 0.022816 | 0.0 | 2.71 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.08 Other | | 0.08558 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 93 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36054 -396.14655 -396.14655 -194.116 309.33881 -6.1765181 -885.5103 -396.14655 0 36100 -396.15105 -396.15105 -0.24574278 -53.977726 50.511187 2.729311 -396.15105 0 36200 -396.15132 -396.15132 -4.9634838 -2.0850466 10.040627 -22.846031 -396.15132 0 36300 -396.15134 -396.15134 1.7458192 1.3853084 2.6298767 1.2222724 -396.15134 0 36400 -396.15134 -396.15134 0.76969053 -0.072331277 0.71848039 1.6629225 -396.15134 0 36500 -396.15134 -396.15134 -0.17409167 -0.18382521 -0.15940562 -0.17904417 -396.15134 0 36600 -396.15134 -396.15134 -0.00076526539 -0.00098393847 -0.00061639827 -0.00069545942 -396.15134 0 36700 -396.15134 -396.15134 -1.1836028e-06 -1.9444005e-06 -5.0015064e-07 -1.1062572e-06 -396.15134 0 36800 -396.15134 -396.15134 -7.5520367e-09 -2.2513915e-08 2.2683921e-09 -2.410587e-09 -396.15134 0 36852 -396.15134 -396.15134 4.6679201e-09 1.1650059e-08 7.8496047e-10 1.5687407e-09 -396.15134 0 Loop time of 1.04053 on 1 procs for 798 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 = -396.146546943 -396.151341491 -396.151341491 Force two-norm initial, final = 0.853753 1.17028e-11 Force max component initial, final = 0.773765 1.01744e-11 Final line search alpha, max atom move = 1 1.01744e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86062 | 0.86062 | 0.86062 | 0.0 | 82.71 Neigh | 0.058029 | 0.058029 | 0.058029 | 0.0 | 5.58 Comm | 0.043155 | 0.043155 | 0.043155 | 0.0 | 4.15 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.08 Other | | 0.07772 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36852 -396.30971 -396.30971 -197.76807 340.14934 15.703395 -949.15694 -396.30971 0 36900 -396.31474 -396.31474 22.376417 57.945392 21.959506 -12.775645 -396.31474 0 37000 -396.31503 -396.31503 10.676011 21.629424 22.372469 -11.973859 -396.31503 0 37100 -396.31503 -396.31503 0.47220022 -7.3621949 2.9728824 5.8059131 -396.31503 0 37200 -396.31503 -396.31503 0.66398068 1.7277126 -0.26986501 0.53409441 -396.31503 0 37300 -396.31503 -396.31503 -0.00077316733 -0.00075882723 -0.00076794898 -0.00079272579 -396.31503 0 37400 -396.31503 -396.31503 -2.1954428e-06 -3.2032212e-06 -2.6135956e-07 -3.1217477e-06 -396.31503 0 37500 -396.31503 -396.31503 -3.0708319e-08 -3.0989986e-08 -4.5993669e-08 -1.5141301e-08 -396.31503 0 37507 -396.31503 -396.31503 -1.0891826e-09 -2.3466075e-08 1.6380659e-08 3.8178684e-09 -396.31503 0 Loop time of 0.99863 on 1 procs for 655 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 = -396.3097145 -396.315033953 -396.315033953 Force two-norm initial, final = 0.915767 3.27252e-11 Force max component initial, final = 0.82919 2.04883e-11 Final line search alpha, max atom move = 1 2.04883e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8252 | 0.8252 | 0.8252 | 0.0 | 82.63 Neigh | 0.06468 | 0.06468 | 0.06468 | 0.0 | 6.48 Comm | 0.021712 | 0.021712 | 0.021712 | 0.0 | 2.17 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.07 Other | | 0.08619 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37507 -396.46759 -396.46759 -252.97803 279.65915 53.433879 -1092.0271 -396.46759 0 37600 -396.47388 -396.47388 20.575881 20.043151 36.559579 5.1249137 -396.47388 0 37700 -396.4739 -396.4739 -1.3227723 -0.95982849 -0.91556802 -2.0929203 -396.4739 0 37800 -396.4739 -396.4739 -1.0909738 -1.6761039 -1.9918497 0.39503226 -396.4739 0 37900 -396.4739 -396.4739 -0.74227432 -0.6740645 -0.54463402 -1.0081244 -396.4739 0 38000 -396.4739 -396.4739 0.028830547 -0.0075846409 0.051400518 0.042675765 -396.4739 0 38100 -396.4739 -396.4739 0.0119588 0.014719011 0.018495503 0.002661886 -396.4739 0 38200 -396.4739 -396.4739 0.00014693085 0.00038189811 3.3821348e-05 2.5073081e-05 -396.4739 0 38300 -396.4739 -396.4739 9.8057674e-08 7.1677857e-08 1.0138439e-07 1.2111077e-07 -396.4739 0 38400 -396.4739 -396.4739 -5.3256959e-09 -2.0582406e-09 -7.291821e-09 -6.6270261e-09 -396.4739 0 38500 -396.4739 -396.4739 5.5586233e-09 1.4665534e-09 3.0554787e-09 1.2153838e-08 -396.4739 0 38503 -396.4739 -396.4739 -6.6945993e-10 -1.0356129e-09 -2.1053055e-09 1.1325386e-09 -396.4739 0 Loop time of 1.46747 on 1 procs for 996 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.467586548 -396.473899366 -396.473899366 Force two-norm initial, final = 1.02002 2.96203e-12 Force max component initial, final = 0.953793 1.8384e-12 Final line search alpha, max atom move = 1 1.8384e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2032 | 1.2032 | 1.2032 | 0.0 | 81.99 Neigh | 0.077711 | 0.077711 | 0.077711 | 0.0 | 5.30 Comm | 0.069591 | 0.069591 | 0.069591 | 0.0 | 4.74 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.08 Other | | 0.1156 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38503 -396.61723 -396.61723 -361.74077 68.453125 59.528832 -1213.2043 -396.61723 0 38600 -396.6239 -396.6239 -28.893619 -12.385599 -13.916834 -60.378423 -396.6239 0 38700 -396.62392 -396.62392 6.9117233 3.6059897 6.0220044 11.107176 -396.62392 0 38800 -396.62392 -396.62392 -0.19700891 -0.67861201 -0.037817901 0.1254032 -396.62392 0 38900 -396.62392 -396.62392 -2.6230036 -1.6916401 -4.6599448 -1.5174258 -396.62392 0 39000 -396.62392 -396.62392 0.0039013119 0.0026771123 0.0031557898 0.0058710336 -396.62392 0 39064 -396.62392 -396.62392 2.261397e-05 -0.00033281998 -0.00036964606 0.00077030795 -396.62392 0 Loop time of 0.717703 on 1 procs for 561 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 = -396.617231494 -396.623919056 -396.623919056 Force two-norm initial, final = 1.09635 8.32539e-07 Force max component initial, final = 1.05936 6.72818e-07 Final line search alpha, max atom move = 1 6.72818e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57927 | 0.57927 | 0.57927 | 0.0 | 80.71 Neigh | 0.042994 | 0.042994 | 0.042994 | 0.0 | 5.99 Comm | 0.038989 | 0.038989 | 0.038989 | 0.0 | 5.43 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.08 Other | | 0.05574 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39064 -396.7525 -396.7525 -365.58657 -213.99834 106.39873 -989.1601 -396.7525 0 39100 -396.75573 -396.75573 -4.1267574 7.6211953 -4.4812897 -15.520178 -396.75573 0 39200 -396.75586 -396.75586 -0.500763 2.6868893 -3.8982291 -0.29094924 -396.75586 0 39300 -396.75586 -396.75586 2.2541449 2.4078727 3.1208153 1.2337466 -396.75586 0 39400 -396.75586 -396.75586 -0.83944424 -1.2416916 -0.27083846 -1.0058026 -396.75586 0 39500 -396.75586 -396.75586 0.59072134 0.23773192 0.23709183 1.2973403 -396.75586 0 39600 -396.75586 -396.75586 0.068937948 0.18914614 -0.053439243 0.071106949 -396.75586 0 39700 -396.75586 -396.75586 0.0070643476 0.011217326 0.00042182439 0.0095538926 -396.75586 0 39800 -396.75586 -396.75586 -0.0015916347 -0.0088094217 0.0061095206 -0.002075003 -396.75586 0 39900 -396.75586 -396.75586 3.3833213e-05 2.9054902e-05 3.9467027e-05 3.2977711e-05 -396.75586 0 40000 -396.75586 -396.75586 -2.6738988e-09 4.1236025e-09 1.161777e-08 -2.3763069e-08 -396.75586 0 40100 -396.75586 -396.75586 3.9211951e-09 9.2420582e-09 -6.5828334e-09 9.1043604e-09 -396.75586 0 40127 -396.75586 -396.75586 1.1345198e-09 2.6356687e-09 5.3416927e-10 2.3372151e-10 -396.75586 0 Loop time of 1.40764 on 1 procs for 1063 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.75249799 -396.755864812 -396.755864812 Force two-norm initial, final = 0.911235 3.06825e-12 Force max component initial, final = 0.863457 2.30016e-12 Final line search alpha, max atom move = 1 2.30016e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2158 | 1.2158 | 1.2158 | 0.0 | 86.37 Neigh | 0.033131 | 0.033131 | 0.033131 | 0.0 | 2.35 Comm | 0.037055 | 0.037055 | 0.037055 | 0.0 | 2.63 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.08 Other | | 0.1203 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 54 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 : 40127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40127 -396.85648 -396.85648 -273.35013 -421.72793 207.79032 -606.11277 -396.85648 0 40200 -396.85743 -396.85743 -7.1270883 -66.548185 30.074688 15.092232 -396.85743 0 40300 -396.85748 -396.85748 -1.2992632 -5.9487037 3.632826 -1.5819118 -396.85748 0 40400 -396.85748 -396.85748 0.040308212 0.08287523 0.089199515 -0.05115011 -396.85748 0 40500 -396.85748 -396.85748 -2.3460999e-05 0.0039063983 -0.0027135634 -0.001263218 -396.85748 0 40600 -396.85748 -396.85748 -1.4113349e-09 -8.5915126e-09 1.0959648e-08 -6.60214e-09 -396.85748 0 40700 -396.85748 -396.85748 8.1022875e-09 6.352562e-09 1.7097509e-08 8.5679168e-10 -396.85748 0 40717 -396.85748 -396.85748 7.5511111e-10 1.3501686e-11 1.0548007e-09 1.1970309e-09 -396.85748 0 Loop time of 0.763233 on 1 procs for 590 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.856483783 -396.857476333 -396.857476333 Force two-norm initial, final = 0.676842 1.9807e-12 Force max component initial, final = 0.528962 1.04473e-12 Final line search alpha, max atom move = 1 1.04473e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59811 | 0.59811 | 0.59811 | 0.0 | 78.37 Neigh | 0.038728 | 0.038728 | 0.038728 | 0.0 | 5.07 Comm | 0.020863 | 0.020863 | 0.020863 | 0.0 | 2.73 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.09 Other | | 0.1047 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40717 -396.92526 -396.92526 -208.28369 -556.89549 274.10282 -342.05839 -396.92526 0 40800 -396.92562 -396.92562 -4.6064461 -7.1744611 -2.7718886 -3.8729886 -396.92562 0 40900 -396.92562 -396.92562 -1.3635928 -1.9115807 -1.0477003 -1.1314974 -396.92562 0 41000 -396.92562 -396.92562 -0.92600547 0.63039368 -1.29864 -2.1097701 -396.92562 0 41100 -396.92562 -396.92562 -0.019490401 0.088468712 -0.26596581 0.11902589 -396.92562 0 41200 -396.92562 -396.92562 -0.00072087255 -0.00016490363 -0.00084249387 -0.0011552201 -396.92562 0 41300 -396.92562 -396.92562 -5.5499412e-07 -7.3792904e-07 7.783258e-07 -1.7053791e-06 -396.92562 0 41400 -396.92562 -396.92562 -1.7015672e-07 -2.1833188e-07 -1.9083492e-07 -1.0130335e-07 -396.92562 0 41423 -396.92562 -396.92562 2.269376e-09 5.418076e-09 -1.5129408e-09 2.9029927e-09 -396.92562 0 Loop time of 0.737819 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 = energy tolerance Energy initial, next-to-last, final = -396.925259378 -396.925621706 -396.925621706 Force two-norm initial, final = 0.619787 1.47415e-11 Force max component initial, final = 0.485925 4.72852e-12 Final line search alpha, max atom move = 1 4.72852e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62497 | 0.62497 | 0.62497 | 0.0 | 84.70 Neigh | 0.016183 | 0.016183 | 0.016183 | 0.0 | 2.19 Comm | 0.022959 | 0.022959 | 0.022959 | 0.0 | 3.11 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.10 Other | | 0.07275 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41423 -396.96338 -396.96338 -136.58013 -582.42372 328.87964 -156.19632 -396.96338 0 41500 -396.96357 -396.96357 -0.80567444 1.7970313 -11.677364 7.4633092 -396.96357 0 41600 -396.96357 -396.96357 -0.33894783 -0.35909288 -0.22363846 -0.43411214 -396.96357 0 41700 -396.96357 -396.96357 -0.00024542624 -0.00031415687 0.0015074251 -0.001929547 -396.96357 0 41800 -396.96357 -396.96357 -7.6832778e-05 -5.958626e-05 -9.1152549e-05 -7.9759526e-05 -396.96357 0 41844 -396.96357 -396.96357 -5.8399095e-09 -6.9411735e-09 3.1562715e-10 -1.0894182e-08 -396.96357 0 Loop time of 0.576841 on 1 procs for 421 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -396.963376648 -396.963574992 -396.963574992 Force two-norm initial, final = 0.59949 3.63967e-11 Force max component initial, final = 0.508129 9.50399e-12 Final line search alpha, max atom move = 0.5 4.75199e-12 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45647 | 0.45647 | 0.45647 | 0.0 | 79.13 Neigh | 0.028955 | 0.028955 | 0.028955 | 0.0 | 5.02 Comm | 0.013862 | 0.013862 | 0.013862 | 0.0 | 2.40 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.08 Other | | 0.077 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 41844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41844 -396.97527 -396.97527 -46.110576 -491.76342 391.55909 -38.127399 -396.97527 0 41900 -396.97542 -396.97542 1.4543841 0.83069752 2.6817944 0.85066034 -396.97542 0 42000 -396.97542 -396.97542 -0.98519766 0.56657108 -2.668589 -0.85357504 -396.97542 0 42100 -396.97542 -396.97542 0.040594316 -0.12101023 0.40208915 -0.15929598 -396.97542 0 42200 -396.97542 -396.97542 0.0014171344 0.00019103141 0.0059692621 -0.0019088904 -396.97542 0 42300 -396.97542 -396.97542 4.7763593e-07 -2.746738e-06 2.6722517e-07 3.9124206e-06 -396.97542 0 42400 -396.97542 -396.97542 1.8775793e-08 -4.5328025e-09 8.5246241e-09 5.2335557e-08 -396.97542 0 42472 -396.97542 -396.97542 -1.8910442e-09 -4.9202414e-09 5.9563599e-09 -6.7092512e-09 -396.97542 0 Loop time of 0.586266 on 1 procs for 628 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 = -396.975274882 -396.975418951 -396.975418951 Force two-norm initial, final = 0.549444 9.2886e-12 Force max component initial, final = 0.428992 5.85269e-12 Final line search alpha, max atom move = 1 5.85269e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50653 | 0.50653 | 0.50653 | 0.0 | 86.40 Neigh | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.19 Comm | 0.017895 | 0.017895 | 0.017895 | 0.0 | 3.05 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.12 Other | | 0.0599 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 42472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42472 -396.97138 -396.97138 14.84022 11.262447 24.488047 8.7701667 -396.97138 0 42500 -396.97138 -396.97138 0.30723009 0.44814883 0.064808652 0.40873279 -396.97138 0 42600 -396.97138 -396.97138 0.0025794534 0.0054717867 0.00058491456 0.001681659 -396.97138 0 42700 -396.97138 -396.97138 2.1793834e-06 -1.7825507e-05 1.1482893e-05 1.2880764e-05 -396.97138 0 42800 -396.97138 -396.97138 -1.5482752e-08 -1.6185801e-07 7.7395402e-08 3.8014354e-08 -396.97138 0 42824 -396.97138 -396.97138 -3.9298086e-09 5.3072782e-09 1.4323627e-08 -3.1420331e-08 -396.97138 0 Loop time of 0.35915 on 1 procs for 352 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 = -396.971376682 -396.971377205 -396.971377205 Force two-norm initial, final = 0.0248882 4.91107e-11 Force max component initial, final = 0.0213616 2.74091e-11 Final line search alpha, max atom move = 1 2.74091e-11 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31318 | 0.31318 | 0.31318 | 0.0 | 87.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010541 | 0.010541 | 0.010541 | 0.0 | 2.94 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.10 Other | | 0.03498 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42824 -396.95881 -396.95881 44.169414 -351.71524 456.01285 28.210631 -396.95881 0 42900 -396.95892 -396.95892 -0.6444086 1.0055167 -1.9350649 -1.0036777 -396.95892 0 43000 -396.95893 -396.95893 0.3591793 1.1415242 0.81597328 -0.87995962 -396.95893 0 43100 -396.95893 -396.95893 0.064225361 -0.086664177 0.12727285 0.15206741 -396.95893 0 43200 -396.95893 -396.95893 0.0017144006 -0.0022835365 0.01468871 -0.0072619718 -396.95893 0 43300 -396.95893 -396.95893 0.00020002315 0.00041517615 0.00034104349 -0.00015615018 -396.95893 0 43400 -396.95893 -396.95893 8.3232041e-08 -1.7637456e-06 1.0956129e-06 9.178289e-07 -396.95893 0 43500 -396.95893 -396.95893 5.4911494e-09 -4.2091374e-08 3.3252141e-08 2.5312681e-08 -396.95893 0 43504 -396.95893 -396.95893 -1.4946486e-07 -1.4408388e-07 -1.5155632e-07 -1.5275438e-07 -396.95893 0 Loop time of 0.818105 on 1 procs for 680 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 = -396.958806599 -396.958925521 -396.958925521 Force two-norm initial, final = 0.503047 2.26988e-10 Force max component initial, final = 0.397796 1.33257e-10 Final line search alpha, max atom move = 1 1.33257e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69095 | 0.69095 | 0.69095 | 0.0 | 84.46 Neigh | 0.002166 | 0.002166 | 0.002166 | 0.0 | 0.26 Comm | 0.019704 | 0.019704 | 0.019704 | 0.0 | 2.41 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.08 Other | | 0.1045 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 43504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43504 -396.92323 -396.92323 133.93827 -206.95732 505.67359 103.09853 -396.92323 0 43600 -396.92335 -396.92335 3.0069025 5.0103877 4.3848947 -0.37457492 -396.92335 0 43700 -396.92335 -396.92335 2.5002818 3.7616008 3.768748 -0.02950332 -396.92335 0 43800 -396.92335 -396.92335 1.4797417 0.81483507 3.350715 0.2736749 -396.92335 0 43900 -396.92335 -396.92335 -0.15532694 -0.24674244 -0.25112041 0.031882009 -396.92335 0 44000 -396.92335 -396.92335 0.0037215236 0.0062293077 0.0027082296 0.0022270335 -396.92335 0 44100 -396.92335 -396.92335 0.0013421231 0.00062806483 0.0011059192 0.0022923852 -396.92335 0 44200 -396.92335 -396.92335 5.3802076e-06 7.2977767e-06 6.043017e-06 2.799829e-06 -396.92335 0 44300 -396.92335 -396.92335 1.1161691e-08 3.7538366e-09 4.2367331e-09 2.5494504e-08 -396.92335 0 44400 -396.92335 -396.92335 -6.168972e-09 -1.0426515e-08 -6.572424e-09 -1.5079775e-09 -396.92335 0 44437 -396.92335 -396.92335 -1.0397442e-10 -2.0410569e-09 2.063868e-09 -3.3473432e-10 -396.92335 0 Loop time of 1.52514 on 1 procs for 933 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 = -396.923230758 -396.923348994 -396.923348994 Force two-norm initial, final = 0.485283 3.14366e-12 Force max component initial, final = 0.441131 1.80003e-12 Final line search alpha, max atom move = 1 1.80003e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3002 | 1.3002 | 1.3002 | 0.0 | 85.25 Neigh | 0.005857 | 0.005857 | 0.005857 | 0.0 | 0.38 Comm | 0.064146 | 0.064146 | 0.064146 | 0.0 | 4.21 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.07 Other | | 0.1538 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 44437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44437 -396.86913 -396.86913 258.62763 -45.251446 518.70034 302.43399 -396.86913 0 44500 -396.86948 -396.86948 -1.2279165 -1.9990652 0.40811416 -2.0927985 -396.86948 0 44600 -396.86949 -396.86949 1.5271005 4.6332432 -1.5961672 1.5442255 -396.86949 0 44700 -396.86949 -396.86949 0.050717145 0.01675497 0.13017935 0.0052171175 -396.86949 0 44715 -396.86949 -396.86949 -0.090566566 -0.061232835 -0.15502472 -0.055442143 -396.86949 0 Loop time of 0.544302 on 1 procs for 278 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.869133272 -396.869491414 -396.869491414 Force two-norm initial, final = 0.527728 0.000186313 Force max component initial, final = 0.452538 0.000135242 Final line search alpha, max atom move = 1 0.000135242 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47082 | 0.47082 | 0.47082 | 0.0 | 86.50 Neigh | 0.02567 | 0.02567 | 0.02567 | 0.0 | 4.72 Comm | 0.010048 | 0.010048 | 0.010048 | 0.0 | 1.85 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.06 Other | | 0.03736 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44715 -396.80874 -396.80874 371.66211 69.526705 475.76215 569.69746 -396.80874 0 44800 -396.81021 -396.81021 51.162554 64.724596 11.403235 77.359833 -396.81021 0 44900 -396.81023 -396.81023 0.37641772 1.4337727 -0.2109479 -0.093571608 -396.81023 0 45000 -396.81024 -396.81024 0.86446124 -0.090145628 2.2230303 0.46049904 -396.81024 0 45100 -396.81024 -396.81024 0.35135826 0.32658568 0.24383508 0.48365401 -396.81024 0 45200 -396.81024 -396.81024 0.053158383 0.2083881 -0.02559088 -0.023322075 -396.81024 0 45300 -396.81024 -396.81024 0.028484177 0.083921696 -0.025560503 0.027091339 -396.81024 0 45400 -396.81024 -396.81024 0.0034269129 0.0064297641 -0.0020243727 0.0058753471 -396.81024 0 45500 -396.81024 -396.81024 -3.9611912e-06 3.4822337e-06 -1.2935332e-05 -2.4304754e-06 -396.81024 0 45600 -396.81024 -396.81024 -8.4745205e-09 2.9451055e-09 -1.0703452e-08 -1.7665215e-08 -396.81024 0 45675 -396.81024 -396.81024 -1.2895833e-09 -3.7878318e-09 -4.0569406e-09 3.9760226e-09 -396.81024 0 Loop time of 1.40299 on 1 procs for 960 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 = -396.808736108 -396.810236102 -396.810236102 Force two-norm initial, final = 0.661685 6.03727e-12 Force max component initial, final = 0.497124 3.54072e-12 Final line search alpha, max atom move = 1 3.54072e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1461 | 1.1461 | 1.1461 | 0.0 | 81.69 Neigh | 0.071259 | 0.071259 | 0.071259 | 0.0 | 5.08 Comm | 0.073834 | 0.073834 | 0.073834 | 0.0 | 5.26 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.07 Other | | 0.1107 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45675 -396.75433 -396.75433 246.084 -172.66776 373.41943 537.50034 -396.75433 0 45700 -396.75563 -396.75563 85.297359 11.578119 160.87398 83.439976 -396.75563 0 45800 -396.75574 -396.75574 -0.16100789 2.5306262 -0.087121072 -2.9265288 -396.75574 0 45900 -396.75574 -396.75574 0.95951736 1.3677734 0.61987965 0.89089901 -396.75574 0 46000 -396.75574 -396.75574 0.36633477 0.50203503 0.28364314 0.31332613 -396.75574 0 46100 -396.75574 -396.75574 0.033298932 0.085266861 -0.03349569 0.048125625 -396.75574 0 46200 -396.75574 -396.75574 0.0016509008 -0.0080516447 0.0058118153 0.0071925319 -396.75574 0 46300 -396.75574 -396.75574 0.00017976335 0.00027090943 -0.00068562935 0.00095400998 -396.75574 0 46400 -396.75574 -396.75574 -5.3949819e-07 -1.0315179e-06 -1.2531989e-06 6.6622231e-07 -396.75574 0 46500 -396.75574 -396.75574 4.1662399e-08 1.2233011e-07 1.8181533e-07 -1.7915824e-07 -396.75574 0 46594 -396.75574 -396.75574 -5.0401374e-09 1.3376013e-09 -9.6830728e-09 -6.7749408e-09 -396.75574 0 Loop time of 1.54424 on 1 procs for 919 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.754329054 -396.755741276 -396.755741276 Force two-norm initial, final = 0.602042 1.05582e-11 Force max component initial, final = 0.469171 8.45287e-12 Final line search alpha, max atom move = 1 8.45287e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3087 | 1.3087 | 1.3087 | 0.0 | 84.75 Neigh | 0.028841 | 0.028841 | 0.028841 | 0.0 | 1.87 Comm | 0.042718 | 0.042718 | 0.042718 | 0.0 | 2.77 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.06 Other | | 0.1628 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46594 -396.7063 -396.7063 82.620867 -401.08785 263.71506 385.23539 -396.7063 0 46600 -396.70679 -396.70679 26.754475 44.002055 7.2066577 29.054711 -396.70679 0 46700 -396.70705 -396.70705 4.5319819 8.4242353 2.0396089 3.1321015 -396.70705 0 46800 -396.70705 -396.70705 1.261259 0.030886286 1.9684162 1.7844746 -396.70705 0 46900 -396.70705 -396.70705 1.2657786 1.9719293 -0.58288888 2.4082955 -396.70705 0 47000 -396.70705 -396.70705 0.086420145 0.28113521 -0.19735248 0.17547771 -396.70705 0 47100 -396.70705 -396.70705 -0.078431778 -0.094838507 -0.013858027 -0.1265988 -396.70705 0 47200 -396.70705 -396.70705 0.050571449 0.071273821 0.035654739 0.044785787 -396.70705 0 47300 -396.70705 -396.70705 0.0012159393 0.00090927671 0.00021460057 0.0025239408 -396.70705 0 47400 -396.70705 -396.70705 -9.1267299e-08 1.0282331e-07 -2.8190476e-07 -9.4720452e-08 -396.70705 0 47500 -396.70705 -396.70705 -3.571652e-09 -1.0519143e-08 2.0632496e-09 -2.2590622e-09 -396.70705 0 47551 -396.70705 -396.70705 -4.4974737e-09 -5.9248576e-09 -5.742309e-09 -1.8252544e-09 -396.70705 0 Loop time of 0.961811 on 1 procs for 957 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.706303487 -396.707051311 -396.707051311 Force two-norm initial, final = 0.542885 8.25787e-12 Force max component initial, final = 0.350176 5.17479e-12 Final line search alpha, max atom move = 1 5.17479e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83187 | 0.83187 | 0.83187 | 0.0 | 86.49 Neigh | 0.013916 | 0.013916 | 0.013916 | 0.0 | 1.45 Comm | 0.027448 | 0.027448 | 0.027448 | 0.0 | 2.85 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.09 Other | | 0.08749 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 47551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47551 -396.66798 -396.66798 20.503512 -369.28338 164.93281 265.86111 -396.66798 0 47600 -396.66832 -396.66832 5.8958434 9.7597665 -1.1511019 9.0788655 -396.66832 0 47700 -396.66833 -396.66833 1.9197875 1.7717764 -0.63203475 4.6196209 -396.66833 0 47800 -396.66834 -396.66834 1.756338 0.79981587 4.1848907 0.2843074 -396.66834 0 47900 -396.66834 -396.66834 1.0536384 2.4209674 -0.71050844 1.4504563 -396.66834 0 48000 -396.66834 -396.66834 -0.013982803 -0.053481055 -0.033707162 0.045239808 -396.66834 0 48100 -396.66834 -396.66834 0.13257796 0.086280916 0.1321127 0.17934026 -396.66834 0 48200 -396.66834 -396.66834 0.0017050836 0.020983384 -0.0043224588 -0.011545675 -396.66834 0 48300 -396.66834 -396.66834 -0.0010621116 -0.0010052869 -0.0010237358 -0.0011573121 -396.66834 0 48400 -396.66834 -396.66834 -9.9254745e-08 -1.7694319e-07 -8.8300889e-08 -3.2520149e-08 -396.66834 0 48500 -396.66834 -396.66834 -6.5375046e-09 2.1064901e-09 -9.4185836e-09 -1.230042e-08 -396.66834 0 48600 -396.66834 -396.66834 9.7262284e-10 -1.9139101e-08 7.5819111e-10 2.1298779e-08 -396.66834 0 48620 -396.66834 -396.66834 5.8648289e-10 -1.1536733e-09 1.5597256e-09 1.3533964e-09 -396.66834 0 Loop time of 1.90253 on 1 procs for 1069 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.667975331 -396.668338054 -396.668338054 Force two-norm initial, final = 0.425537 2.41499e-12 Force max component initial, final = 0.322441 1.3618e-12 Final line search alpha, max atom move = 1 1.3618e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6614 | 1.6614 | 1.6614 | 0.0 | 87.33 Neigh | 0.020376 | 0.020376 | 0.020376 | 0.0 | 1.07 Comm | 0.046983 | 0.046983 | 0.046983 | 0.0 | 2.47 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.06 Other | | 0.1725 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48620 -396.64519 -396.64519 -4.1570296 -219.68417 63.380744 143.83234 -396.64519 0 48700 -396.64529 -396.64529 -10.712618 -14.362683 -11.510526 -6.2646458 -396.64529 0 48800 -396.6453 -396.6453 0.013552764 0.93712041 -1.4844706 0.58800849 -396.6453 0 48900 -396.6453 -396.6453 0.96936286 0.20251364 1.6275019 1.0780731 -396.6453 0 49000 -396.6453 -396.6453 0.042694646 0.047736956 0.034669112 0.04567787 -396.6453 0 49100 -396.6453 -396.6453 0.0026732562 0.017833073 0.0060773492 -0.015890653 -396.6453 0 49178 -396.6453 -396.6453 1.1113535e-05 3.8702104e-05 1.2389534e-05 -1.7751033e-05 -396.6453 0 Loop time of 0.837324 on 1 procs for 558 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 = -396.645191447 -396.645296559 -396.645296559 Force two-norm initial, final = 0.237144 5.60033e-08 Force max component initial, final = 0.191827 3.37997e-08 Final line search alpha, max atom move = 1 3.37997e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7109 | 0.7109 | 0.7109 | 0.0 | 84.90 Neigh | 0.0076029 | 0.0076029 | 0.0076029 | 0.0 | 0.91 Comm | 0.037152 | 0.037152 | 0.037152 | 0.0 | 4.44 Output | 0.016256 | 0.016256 | 0.016256 | 0.0 | 1.94 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.07 Other | | 0.06485 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 49178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49178 -396.64144 -396.64144 -23.306785 -32.286594 -43.050914 5.4171532 -396.64144 0 49200 -396.64145 -396.64145 -5.8500993 -1.2450014 -3.9774578 -12.327839 -396.64145 0 49300 -396.64145 -396.64145 -2.7443043 -1.7850303 -4.9721416 -1.475741 -396.64145 0 49400 -396.64145 -396.64145 -0.95119769 -0.28086167 -2.0519354 -0.52079599 -396.64145 0 49500 -396.64145 -396.64145 -1.0806471 -0.31855157 -1.196813 -1.7265766 -396.64145 0 49600 -396.64145 -396.64145 0.50740527 0.27010823 0.73288849 0.51921909 -396.64145 0 49700 -396.64145 -396.64145 -0.0297669 -0.036053009 -0.022603837 -0.030643852 -396.64145 0 49800 -396.64145 -396.64145 1.3646468e-05 -2.0130836e-06 9.0486977e-06 3.3903789e-05 -396.64145 0 49900 -396.64145 -396.64145 7.0621135e-07 6.8519994e-07 9.0625998e-07 5.2717411e-07 -396.64145 0 49989 -396.64145 -396.64145 2.9492517e-09 -1.4701894e-09 1.6622997e-09 8.6556448e-09 -396.64145 0 Loop time of 1.0694 on 1 procs for 811 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.641435223 -396.641452125 -396.641452125 Force two-norm initial, final = 0.048643 9.32003e-12 Force max component initial, final = 0.0375925 7.55798e-12 Final line search alpha, max atom move = 1 7.55798e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93848 | 0.93848 | 0.93848 | 0.0 | 87.76 Neigh | 0.0045424 | 0.0045424 | 0.0045424 | 0.0 | 0.42 Comm | 0.031821 | 0.031821 | 0.031821 | 0.0 | 2.98 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.08 Other | | 0.09351 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49989 -396.65659 -396.65659 -49.666258 149.79195 -149.76584 -149.02489 -396.65659 0 50000 -396.65669 -396.65669 45.324461 -5.0317743 66.830071 74.175085 -396.65669 0 50100 -396.65674 -396.65674 -3.7953765 -5.7133829 -2.2714996 -3.4012471 -396.65674 0 50200 -396.65675 -396.65675 0.10279932 0.17126239 0.28732857 -0.15019298 -396.65675 0 50300 -396.65675 -396.65675 0.043155513 -0.086949062 0.088676442 0.12773916 -396.65675 0 50400 -396.65675 -396.65675 0.001134899 0.0023929347 0.0015699756 -0.00055821339 -396.65675 0 50500 -396.65675 -396.65675 0.00019558371 0.00022999877 0.00014853262 0.00020821974 -396.65675 0 50600 -396.65675 -396.65675 -4.3207837e-09 5.7811225e-08 -4.5620011e-08 -2.5153565e-08 -396.65675 0 50653 -396.65675 -396.65675 1.8646774e-09 -3.334236e-10 8.1826471e-10 5.1091911e-09 -396.65675 0 Loop time of 1.03122 on 1 procs for 664 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 = -396.656586373 -396.656745235 -396.656745235 Force two-norm initial, final = 0.229028 5.39769e-12 Force max component initial, final = 0.130797 4.46147e-12 Final line search alpha, max atom move = 1 4.46147e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90072 | 0.90072 | 0.90072 | 0.0 | 87.34 Neigh | 0.020556 | 0.020556 | 0.020556 | 0.0 | 1.99 Comm | 0.021787 | 0.021787 | 0.021787 | 0.0 | 2.11 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.07 Other | | 0.08727 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 50653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50653 -396.68742 -396.68742 -101.74764 268.1843 -255.31703 -318.11019 -396.68742 0 50700 -396.68793 -396.68793 -0.35097628 3.3183496 -10.917244 6.5459659 -396.68793 0 50800 -396.68796 -396.68796 3.3745159 0.70597091 9.314444 0.10313277 -396.68796 0 50900 -396.68797 -396.68797 0.060389728 1.1163865 -2.3075993 1.372382 -396.68797 0 51000 -396.68797 -396.68797 0.22940062 0.16792447 0.31338473 0.20689266 -396.68797 0 51100 -396.68797 -396.68797 3.1766176e-05 -2.0724677e-05 -4.8661482e-05 0.00016468469 -396.68797 0 51107 -396.68797 -396.68797 -0.00034645081 -0.00049021581 -0.00022654341 -0.0003225932 -396.68797 0 Loop time of 0.723961 on 1 procs for 454 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.687420462 -396.687965576 -396.687965576 Force two-norm initial, final = 0.431308 5.66232e-07 Force max component initial, final = 0.277755 4.27894e-07 Final line search alpha, max atom move = 1 4.27894e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57754 | 0.57754 | 0.57754 | 0.0 | 79.77 Neigh | 0.064931 | 0.064931 | 0.064931 | 0.0 | 8.97 Comm | 0.015567 | 0.015567 | 0.015567 | 0.0 | 2.15 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.07 Other | | 0.06529 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51107 -396.73003 -396.73003 -225.64599 198.473 -366.94213 -508.46882 -396.73003 0 51200 -396.73124 -396.73124 0.91271654 -6.0151901 7.298062 1.4552777 -396.73124 0 51300 -396.73126 -396.73126 5.9022904 4.2048097 10.482191 3.0198702 -396.73126 0 51400 -396.73126 -396.73126 0.081006447 0.040269515 0.23543951 -0.03268968 -396.73126 0 51500 -396.73126 -396.73126 0.10116069 -0.05768209 0.47373779 -0.11257362 -396.73126 0 51600 -396.73126 -396.73126 0.0029607024 -0.047868708 0.042217497 0.014533318 -396.73126 0 51700 -396.73126 -396.73126 0.00090919197 0.0066857885 -0.0024359657 -0.0015222469 -396.73126 0 51800 -396.73126 -396.73126 0.00052559261 -0.0001488173 0.00059031084 0.0011352843 -396.73126 0 51900 -396.73126 -396.73126 -3.9124701e-07 -1.2774353e-07 2.6590375e-07 -1.3119012e-06 -396.73126 0 51995 -396.73126 -396.73126 5.8499242e-09 -2.5144824e-09 9.580908e-09 1.0483347e-08 -396.73126 0 Loop time of 1.29645 on 1 procs for 888 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 = -396.730026277 -396.731257569 -396.731257569 Force two-norm initial, final = 0.583412 1.37165e-11 Force max component initial, final = 0.443914 9.15289e-12 Final line search alpha, max atom move = 1 9.15289e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0805 | 1.0805 | 1.0805 | 0.0 | 83.34 Neigh | 0.067183 | 0.067183 | 0.067183 | 0.0 | 5.18 Comm | 0.038729 | 0.038729 | 0.038729 | 0.0 | 2.99 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.08 Other | | 0.1089 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 85 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51995 -396.78346 -396.78346 -400.77642 -52.599516 -484.45597 -665.27376 -396.78346 0 52000 -396.78443 -396.78443 71.78207 -21.962866 703.86497 -466.5559 -396.78443 0 52100 -396.78535 -396.78535 -16.255701 -40.876763 -15.172462 7.2821222 -396.78535 0 52200 -396.78537 -396.78537 -1.7955381 -1.9763501 -1.0692136 -2.3410505 -396.78537 0 52300 -396.78537 -396.78537 -2.3513491 -1.5715487 -2.4811696 -3.0013291 -396.78537 0 52400 -396.78537 -396.78537 -0.16493584 -0.30689587 0.0367147 -0.22462635 -396.78537 0 52500 -396.78537 -396.78537 -0.14620289 -0.081727356 -0.018980807 -0.33790051 -396.78537 0 52600 -396.78537 -396.78537 -0.021065607 -0.069774487 0.018634488 -0.012056822 -396.78537 0 52700 -396.78537 -396.78537 -0.00020300995 -0.00022211281 -0.00023667104 -0.000150246 -396.78537 0 52800 -396.78537 -396.78537 -1.0291402e-06 -1.397186e-06 -1.2068848e-06 -4.8334969e-07 -396.78537 0 52900 -396.78537 -396.78537 4.3948598e-09 1.6421152e-08 4.7871301e-09 -8.0237025e-09 -396.78537 0 52988 -396.78537 -396.78537 -5.1910997e-09 -1.1394437e-09 -5.1726024e-09 -9.2612531e-09 -396.78537 0 Loop time of 1.58517 on 1 procs for 993 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.783459217 -396.785367934 -396.785367934 Force two-norm initial, final = 0.732889 9.60761e-12 Force max component initial, final = 0.580687 8.08335e-12 Final line search alpha, max atom move = 1 8.08335e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.337 | 1.337 | 1.337 | 0.0 | 84.34 Neigh | 0.076606 | 0.076606 | 0.076606 | 0.0 | 4.83 Comm | 0.044577 | 0.044577 | 0.044577 | 0.0 | 2.81 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.07 Other | | 0.1257 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 66 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 : 52988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52988 -396.84159 -396.84159 -326.38445 38.028892 -563.15673 -454.02552 -396.84159 0 53000 -396.84215 -396.84215 8.6545354 96.05092 8.5832831 -78.670597 -396.84215 0 53100 -396.84234 -396.84234 2.9103884 4.4524399 0.9857931 3.2929322 -396.84234 0 53200 -396.84234 -396.84234 -2.102654 -2.6444864 -0.74109225 -2.9223833 -396.84234 0 53300 -396.84234 -396.84234 0.03953756 -0.42341316 0.3288262 0.21319965 -396.84234 0 53400 -396.84234 -396.84234 -0.00068466921 -0.0072479841 -0.0030670123 0.0082609887 -396.84234 0 53500 -396.84234 -396.84234 -3.2171493e-06 -1.9571085e-06 -6.6284996e-06 -1.0658397e-06 -396.84234 0 53600 -396.84234 -396.84234 -2.179478e-08 -7.3129383e-09 -1.4481198e-07 8.6740582e-08 -396.84234 0 53672 -396.84234 -396.84234 5.5192341e-09 1.1136281e-08 4.0972214e-09 1.3241998e-09 -396.84234 0 Loop time of 1.05333 on 1 procs for 684 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.841586935 -396.842342327 -396.842342327 Force two-norm initial, final = 0.637934 1.30155e-11 Force max component initial, final = 0.491395 9.71333e-12 Final line search alpha, max atom move = 1 9.71333e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90667 | 0.90667 | 0.90667 | 0.0 | 86.08 Neigh | 0.034685 | 0.034685 | 0.034685 | 0.0 | 3.29 Comm | 0.025896 | 0.025896 | 0.025896 | 0.0 | 2.46 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.08 Other | | 0.08513 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53672 -396.88556 -396.88556 -159.13345 271.09194 -583.41594 -165.07635 -396.88556 0 53700 -396.88573 -396.88573 7.5073499 2.460958 17.07138 2.9897121 -396.88573 0 53800 -396.88574 -396.88574 -0.65686457 -0.55897009 -0.91815642 -0.49346721 -396.88574 0 53900 -396.88574 -396.88574 -0.73645833 -0.8511485 -2.1897229 0.83149636 -396.88574 0 54000 -396.88574 -396.88574 -0.10887816 -0.28536657 -0.19604118 0.15477327 -396.88574 0 54100 -396.88574 -396.88574 0.0082743267 0.04317416 -0.049279413 0.030928234 -396.88574 0 54200 -396.88574 -396.88574 -3.9004828e-05 0.00012547646 -0.0001183646 -0.00012412634 -396.88574 0 54276 -396.88574 -396.88574 -1.8247218e-06 -0.00011376677 2.8610355e-05 7.9682252e-05 -396.88574 0 Loop time of 0.936089 on 1 procs for 604 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 = -396.885555856 -396.885741019 -396.885741019 Force two-norm initial, final = 0.57975 1.24264e-07 Force max component initial, final = 0.508958 9.92073e-08 Final line search alpha, max atom move = 1 9.92073e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83606 | 0.83606 | 0.83606 | 0.0 | 89.31 Neigh | 0.005034 | 0.005034 | 0.005034 | 0.0 | 0.54 Comm | 0.019563 | 0.019563 | 0.019563 | 0.0 | 2.09 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.08 Other | | 0.07459 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54276 -396.90615 -396.90615 -61.775664 420.66681 -556.33028 -49.663522 -396.90615 0 54300 -396.90632 -396.90632 5.6297129 3.6657733 5.3519713 7.8713942 -396.90632 0 54400 -396.90632 -396.90632 -0.85584926 0.088834727 -1.9630619 -0.69332063 -396.90632 0 54500 -396.90632 -396.90632 -0.40883662 -0.66290504 0.84204834 -1.4056532 -396.90632 0 54600 -396.90632 -396.90632 0.50180387 0.36783791 0.43026374 0.70730994 -396.90632 0 54700 -396.90632 -396.90632 0.00044150256 0.08156649 -0.030250395 -0.049991588 -396.90632 0 54800 -396.90632 -396.90632 -3.5366386e-06 5.5221254e-06 7.7034557e-05 -9.3166598e-05 -396.90632 0 54900 -396.90632 -396.90632 4.8922619e-10 2.0095311e-07 -4.6370652e-07 2.6422109e-07 -396.90632 0 55000 -396.90632 -396.90632 1.8291903e-08 2.7743957e-08 8.6692601e-09 1.8462493e-08 -396.90632 0 55022 -396.90632 -396.90632 1.4887246e-09 1.2031191e-09 1.5835747e-09 1.6794801e-09 -396.90632 0 Loop time of 1.12805 on 1 procs for 746 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 = -396.906145314 -396.906321112 -396.906321112 Force two-norm initial, final = 0.610049 4.64365e-12 Force max component initial, final = 0.485277 1.46492e-12 Final line search alpha, max atom move = 1 1.46492e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9906 | 0.9906 | 0.9906 | 0.0 | 87.82 Neigh | 0.002501 | 0.002501 | 0.002501 | 0.0 | 0.22 Comm | 0.022754 | 0.022754 | 0.022754 | 0.0 | 2.02 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.07 Other | | 0.1112 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 55022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55022 -396.90097 -396.90097 14.858692 536.99372 -503.08851 10.670861 -396.90097 0 55100 -396.90116 -396.90116 4.9284511 4.1399469 4.1164444 6.5289619 -396.90116 0 55200 -396.90116 -396.90116 0.0054121083 0.013943528 -0.0068995582 0.0091923549 -396.90116 0 55300 -396.90116 -396.90116 0.0014340244 0.00069392402 0.0013779351 0.002230214 -396.90116 0 55400 -396.90116 -396.90116 -3.4315411e-05 -9.3128519e-05 -6.0765476e-05 5.094776e-05 -396.90116 0 55500 -396.90116 -396.90116 5.7786262e-08 4.4250189e-09 1.4686694e-07 2.2066829e-08 -396.90116 0 55504 -396.90116 -396.90116 -1.1690937e-08 -3.5852831e-09 -6.9673225e-09 -2.4520205e-08 -396.90116 0 Loop time of 0.719851 on 1 procs for 482 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 = -396.900966013 -396.901156989 -396.901156989 Force two-norm initial, final = 0.641932 2.92449e-11 Force max component initial, final = 0.468389 2.13878e-11 Final line search alpha, max atom move = 1 2.13878e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62407 | 0.62407 | 0.62407 | 0.0 | 86.69 Neigh | 0.0028939 | 0.0028939 | 0.0028939 | 0.0 | 0.40 Comm | 0.014179 | 0.014179 | 0.014179 | 0.0 | 1.97 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.07 Other | | 0.0781 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 55504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55504 -396.86849 -396.86849 89.379831 610.96137 -443.22013 100.39825 -396.86849 0 55600 -396.8687 -396.8687 -1.2884761 -0.6467408 -2.2395357 -0.97915177 -396.8687 0 55700 -396.8687 -396.8687 -0.88060162 -1.0258525 -0.57062425 -1.0453281 -396.8687 0 55800 -396.8687 -396.8687 -0.79538893 -0.79930847 -0.81480835 -0.77204998 -396.8687 0 55900 -396.8687 -396.8687 0.13310137 0.12640258 0.14438842 0.1285131 -396.8687 0 56000 -396.8687 -396.8687 -0.053272893 -0.099114643 0.029953731 -0.090657768 -396.8687 0 56052 -396.8687 -396.8687 -0.11339251 -0.06695401 -0.15434961 -0.11887391 -396.8687 0 Loop time of 0.891235 on 1 procs for 548 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 = -396.868485013 -396.868699965 -396.868699965 Force two-norm initial, final = 0.664299 0.000183172 Force max component initial, final = 0.532913 0.000134693 Final line search alpha, max atom move = 1 0.000134693 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76484 | 0.76484 | 0.76484 | 0.0 | 85.82 Neigh | 0.0039673 | 0.0039673 | 0.0039673 | 0.0 | 0.45 Comm | 0.01714 | 0.01714 | 0.01714 | 0.0 | 1.92 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.07 Other | | 0.1045 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 56052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56052 -396.80618 -396.80618 145.36085 591.52697 -387.57909 232.13468 -396.80618 0 56100 -396.80644 -396.80644 -1.0265128 -1.0009268 -2.8272032 0.74859162 -396.80644 0 56200 -396.80645 -396.80645 -0.32872379 0.090492358 -0.72509821 -0.35156552 -396.80645 0 56300 -396.80645 -396.80645 -0.39917037 -0.77592534 -0.34553197 -0.076053803 -396.80645 0 56400 -396.80645 -396.80645 -0.2731083 -0.84434875 0.28998053 -0.26495666 -396.80645 0 56500 -396.80645 -396.80645 0.00026421861 -0.00050522871 0.00025985446 0.0010380301 -396.80645 0 56600 -396.80645 -396.80645 5.2151511e-05 -5.1290684e-05 0.00012379513 8.3950083e-05 -396.80645 0 56700 -396.80645 -396.80645 3.0111503e-07 -3.0798105e-06 9.7434183e-07 3.0088137e-06 -396.80645 0 56800 -396.80645 -396.80645 3.1559982e-08 -2.2681168e-08 5.8563892e-08 5.8797221e-08 -396.80645 0 56860 -396.80645 -396.80645 2.8227247e-09 2.8610981e-09 1.823477e-10 5.4247283e-09 -396.80645 0 Loop time of 1.17656 on 1 procs for 808 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 = -396.806177874 -396.806447764 -396.806447764 Force two-norm initial, final = 0.649899 5.59777e-12 Force max component initial, final = 0.515993 4.73214e-12 Final line search alpha, max atom move = 1 4.73214e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0288 | 1.0288 | 1.0288 | 0.0 | 87.44 Neigh | 0.014616 | 0.014616 | 0.014616 | 0.0 | 1.24 Comm | 0.033533 | 0.033533 | 0.033533 | 0.0 | 2.85 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.08 Other | | 0.09851 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 56860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56860 -396.71177 -396.71177 174.63056 465.2957 -330.85927 389.45526 -396.71177 0 56900 -396.71229 -396.71229 -3.4505431 7.3082618 -6.7715102 -10.888381 -396.71229 0 57000 -396.71231 -396.71231 1.0445105 1.5950544 1.7556306 -0.21715356 -396.71231 0 57100 -396.71231 -396.71231 -1.3475359 -0.7699955 -1.4960299 -1.7765824 -396.71231 0 57200 -396.71231 -396.71231 0.57978236 -0.022526316 0.88462772 0.87724567 -396.71231 0 57300 -396.71231 -396.71231 -0.10296259 -0.10946795 -0.083222635 -0.11619718 -396.71231 0 57400 -396.71231 -396.71231 -0.063933498 -0.034862534 -0.082326954 -0.074611007 -396.71231 0 57500 -396.71231 -396.71231 -0.005721732 -0.0062200891 -0.0040437296 -0.0069013774 -396.71231 0 57600 -396.71231 -396.71231 -2.1814079e-06 -0.00024048544 0.00046314046 -0.00022919924 -396.71231 0 57700 -396.71231 -396.71231 -2.9966557e-09 -7.4678772e-09 -7.0065778e-10 -8.21432e-10 -396.71231 0 57718 -396.71231 -396.71231 -5.3347975e-09 -1.7274918e-08 2.8932073e-09 -1.622682e-09 -396.71231 0 Loop time of 1.09041 on 1 procs for 858 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 = -396.711770272 -396.712308785 -396.712308785 Force two-norm initial, final = 0.607135 1.58772e-11 Force max component initial, final = 0.40592 1.5068e-11 Final line search alpha, max atom move = 1 1.5068e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92854 | 0.92854 | 0.92854 | 0.0 | 85.16 Neigh | 0.040847 | 0.040847 | 0.040847 | 0.0 | 3.75 Comm | 0.030222 | 0.030222 | 0.030222 | 0.0 | 2.77 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.09 Other | | 0.08965 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 57718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57718 -396.58681 -396.58681 197.37835 254.3229 -260.07416 597.88633 -396.58681 0 57800 -396.58839 -396.58839 -30.204235 -33.213755 -23.508434 -33.890516 -396.58839 0 57900 -396.58841 -396.58841 1.9675648 2.0115732 2.1306783 1.760443 -396.58841 0 58000 -396.58841 -396.58841 0.30824531 0.25769787 0.46274546 0.2042926 -396.58841 0 58100 -396.58841 -396.58841 -0.53976995 -1.1092992 0.13249964 -0.64251032 -396.58841 0 58200 -396.58841 -396.58841 -0.0085295419 -0.0033119311 -0.034157048 0.011880354 -396.58841 0 58300 -396.58841 -396.58841 -0.045682258 -0.02856366 -0.068050163 -0.040432949 -396.58841 0 58394 -396.58841 -396.58841 -0.0093545642 -0.013944608 0.028762083 -0.042881168 -396.58841 0 Loop time of 0.995153 on 1 procs for 676 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.58681241 -396.588411704 -396.588411704 Force two-norm initial, final = 0.626404 4.8279e-05 Force max component initial, final = 0.521654 3.74093e-05 Final line search alpha, max atom move = 1 3.74093e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78017 | 0.78017 | 0.78017 | 0.0 | 78.40 Neigh | 0.086284 | 0.086284 | 0.086284 | 0.0 | 8.67 Comm | 0.023487 | 0.023487 | 0.023487 | 0.0 | 2.36 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.07 Other | | 0.1044 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58394 -396.43982 -396.43982 216.15866 -13.433305 -186.84855 848.75785 -396.43982 0 58400 -396.44259 -396.44259 46.511827 45.660567 167.23813 -73.363212 -396.44259 0 58500 -396.44407 -396.44407 2.2773982 8.8624518 5.3632498 -7.3935071 -396.44407 0 58600 -396.44408 -396.44408 -1.7724282 -1.7526611 -3.6823118 0.11768822 -396.44408 0 58700 -396.44408 -396.44408 0.018059307 0.72036523 -0.20530583 -0.46088147 -396.44408 0 58800 -396.44408 -396.44408 1.4968947 -1.1906016 3.2192447 2.4620411 -396.44408 0 58900 -396.44408 -396.44408 -0.033132598 -0.24334369 -0.17632971 0.32027561 -396.44408 0 59000 -396.44408 -396.44408 0.05504365 -0.15642901 0.035545045 0.28601491 -396.44408 0 59100 -396.44408 -396.44408 -0.30415036 -0.30978642 -0.26456095 -0.33810371 -396.44408 0 59200 -396.44408 -396.44408 0.00031800995 0.0015104685 -9.1631309e-06 -0.00054727553 -396.44408 0 59300 -396.44408 -396.44408 6.9932945e-05 0.00046688934 -0.00049258531 0.00023549481 -396.44408 0 59400 -396.44408 -396.44408 -1.3967593e-06 -1.5471276e-06 -1.3636655e-06 -1.2794846e-06 -396.44408 0 59500 -396.44408 -396.44408 1.4974687e-07 4.0043014e-07 7.093793e-08 -2.2127469e-08 -396.44408 0 59596 -396.44408 -396.44408 -9.1850422e-09 -1.2533551e-10 -5.1724146e-09 -2.2257376e-08 -396.44408 0 Loop time of 1.48268 on 1 procs for 1202 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 = -396.439817973 -396.444080653 -396.444080653 Force two-norm initial, final = 0.78951 2.02337e-11 Force max component initial, final = 0.740669 1.94186e-11 Final line search alpha, max atom move = 1 1.94186e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2754 | 1.2754 | 1.2754 | 0.0 | 86.02 Neigh | 0.043988 | 0.043988 | 0.043988 | 0.0 | 2.97 Comm | 0.03865 | 0.03865 | 0.03865 | 0.0 | 2.61 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.02 Modify | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.09 Other | | 0.1231 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59596 -396.28477 -396.28477 193.37823 -244.37806 -132.9462 957.45895 -396.28477 0 59600 -396.2873 -396.2873 -1484.0114 -1596.7439 -2160.5545 -694.73567 -396.2873 0 59700 -396.29092 -396.29092 2.5862517 -7.5071107 11.965528 3.3003383 -396.29092 0 59800 -396.29094 -396.29094 -2.9527958 -12.773931 1.3931719 2.5223719 -396.29094 0 59900 -396.29094 -396.29094 -0.34933194 0.25604626 1.081531 -2.3855731 -396.29094 0 60000 -396.29094 -396.29094 -0.0019636098 0.1030539 -0.15659055 0.047645828 -396.29094 0 60100 -396.29094 -396.29094 -0.0052782632 0.14458874 -0.17042724 0.010003707 -396.29094 0 60200 -396.29094 -396.29094 0.017301303 0.0077689853 -0.012524622 0.056659547 -396.29094 0 60300 -396.29094 -396.29094 -0.00086686904 0.011464348 -0.0036012935 -0.010463662 -396.29094 0 60400 -396.29094 -396.29094 1.9546551e-05 5.0670162e-05 -2.5344346e-05 3.3313838e-05 -396.29094 0 60500 -396.29094 -396.29094 2.1371261e-10 -2.701778e-09 -7.9294559e-10 4.1358614e-09 -396.29094 0 60561 -396.29094 -396.29094 1.705753e-08 -1.8042218e-08 3.4213745e-08 3.5001063e-08 -396.29094 0 Loop time of 1.31308 on 1 procs for 965 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 = -396.284766601 -396.290943773 -396.290943773 Force two-norm initial, final = 0.907434 4.72214e-11 Force max component initial, final = 0.835765 3.05439e-11 Final line search alpha, max atom move = 1 3.05439e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0266 | 1.0266 | 1.0266 | 0.0 | 78.18 Neigh | 0.074534 | 0.074534 | 0.074534 | 0.0 | 5.68 Comm | 0.04968 | 0.04968 | 0.04968 | 0.0 | 3.78 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.08 Other | | 0.161 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60561 -396.12973 -396.12973 160.34302 -344.2643 -73.531027 898.82438 -396.12973 0 60600 -396.13531 -396.13531 -50.668292 -85.657493 -8.7042582 -57.643124 -396.13531 0 60700 -396.13569 -396.13569 2.9472009 1.9765155 -1.7208859 8.585973 -396.13569 0 60800 -396.13569 -396.13569 0.49692162 1.0484563 0.61462199 -0.17231348 -396.13569 0 60900 -396.13569 -396.13569 0.14847479 0.0042819256 0.20456638 0.23657606 -396.13569 0 61000 -396.13569 -396.13569 0.0035699396 0.0072459198 -0.0010257961 0.0044896953 -396.13569 0 61100 -396.13569 -396.13569 3.4497492e-05 4.314804e-05 5.8077149e-05 2.2672867e-06 -396.13569 0 61200 -396.13569 -396.13569 1.3937763e-06 -4.023517e-06 -6.923737e-06 1.5128583e-05 -396.13569 0 61300 -396.13569 -396.13569 9.9643867e-08 1.2468435e-07 3.2929652e-08 1.413176e-07 -396.13569 0 61344 -396.13569 -396.13569 -2.0980763e-10 -3.8895393e-09 1.4361084e-09 1.824008e-09 -396.13569 0 Loop time of 1.02066 on 1 procs for 783 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 = -396.129726849 -396.135694806 -396.135694806 Force two-norm initial, final = 0.879532 5.50577e-12 Force max component initial, final = 0.784852 3.39874e-12 Final line search alpha, max atom move = 1 3.39874e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82982 | 0.82982 | 0.82982 | 0.0 | 81.30 Neigh | 0.041399 | 0.041399 | 0.041399 | 0.0 | 4.06 Comm | 0.041273 | 0.041273 | 0.041273 | 0.0 | 4.04 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.08 Other | | 0.1072 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 73 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61344 -395.97841 -395.97841 151.99015 -340.39497 -17.340941 813.70638 -395.97841 0 61400 -395.98367 -395.98367 -27.38901 27.546815 -37.305527 -72.408318 -395.98367 0 61500 -395.98379 -395.98379 3.1866754 4.9852285 3.6091517 0.96564604 -395.98379 0 61600 -395.98379 -395.98379 -1.5178755 -2.0445197 -0.36323559 -2.1458712 -395.98379 0 61700 -395.98379 -395.98379 0.22618983 1.1962773 0.58190273 -1.0996105 -395.98379 0 61800 -395.98379 -395.98379 -0.12684743 -0.2041636 -0.065068089 -0.11131059 -395.98379 0 61900 -395.98379 -395.98379 0.00032413964 0.0003081126 0.00041267033 0.00025163598 -395.98379 0 62000 -395.98379 -395.98379 3.1230946e-05 2.1603054e-05 4.7308142e-05 2.4781642e-05 -395.98379 0 62100 -395.98379 -395.98379 -1.0642777e-08 -1.2188394e-07 1.2203273e-07 -3.207712e-08 -395.98379 0 62200 -395.98379 -395.98379 4.4330893e-09 -1.4888939e-08 -2.4687814e-08 5.287602e-08 -395.98379 0 62281 -395.98379 -395.98379 1.9022736e-09 2.4133127e-09 1.5258847e-09 1.7676234e-09 -395.98379 0 Loop time of 0.99553 on 1 procs for 937 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 = -395.978411047 -395.983789492 -395.983789492 Force two-norm initial, final = 0.806887 3.80792e-12 Force max component initial, final = 0.710772 2.10949e-12 Final line search alpha, max atom move = 1 2.10949e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84633 | 0.84633 | 0.84633 | 0.0 | 85.01 Neigh | 0.030227 | 0.030227 | 0.030227 | 0.0 | 3.04 Comm | 0.02886 | 0.02886 | 0.02886 | 0.0 | 2.90 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.11 Other | | 0.08885 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 61 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 : 62281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62281 -395.83608 -395.83608 138.90477 -301.01442 -4.5154068 722.24413 -395.83608 0 62300 -395.83994 -395.83994 -112.221 -223.93667 25.96492 -138.69124 -395.83994 0 62400 -395.84063 -395.84063 2.8154438 3.7245217 7.7586622 -3.0368524 -395.84063 0 62500 -395.84065 -395.84065 -1.444276 -1.2887371 1.1669584 -4.2110494 -395.84065 0 62600 -395.84065 -395.84065 -1.7756702 -2.897449 0.11941748 -2.5489791 -395.84065 0 62700 -395.84065 -395.84065 0.012451948 -0.01672646 -0.019766684 0.073848987 -395.84065 0 62800 -395.84065 -395.84065 -0.0035493285 -0.0039975534 -0.0049977679 -0.0016526644 -395.84065 0 62900 -395.84065 -395.84065 -9.1891006e-05 -7.3558467e-05 -4.9527418e-05 -0.00015258713 -395.84065 0 63000 -395.84065 -395.84065 7.7803957e-08 -1.4079558e-06 -1.5656523e-06 3.2070199e-06 -395.84065 0 63100 -395.84065 -395.84065 -3.8200407e-08 -5.5611189e-09 -2.0547325e-08 -8.8492776e-08 -395.84065 0 63142 -395.84065 -395.84065 -6.745488e-09 -1.5422529e-08 -8.1809551e-09 3.3670204e-09 -395.84065 0 Loop time of 1.19402 on 1 procs for 861 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.836078951 -395.840646845 -395.840646845 Force two-norm initial, final = 0.718401 1.69758e-11 Force max component initial, final = 0.631102 1.34847e-11 Final line search alpha, max atom move = 1 1.34847e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0255 | 1.0255 | 1.0255 | 0.0 | 85.89 Neigh | 0.029847 | 0.029847 | 0.029847 | 0.0 | 2.50 Comm | 0.027655 | 0.027655 | 0.027655 | 0.0 | 2.32 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.07 Other | | 0.1099 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63142 -395.70742 -395.70742 108.65406 -264.00431 -43.665166 633.63166 -395.70742 0 63200 -395.71087 -395.71087 -0.32574013 34.91662 4.561674 -40.455515 -395.71087 0 63300 -395.71106 -395.71106 3.5839683 5.7376955 1.6473055 3.366904 -395.71106 0 63400 -395.71106 -395.71106 -4.802693 -5.3650832 -7.7616995 -1.2812964 -395.71106 0 63500 -395.71106 -395.71106 -0.42286974 1.9585458 -4.6695115 1.4423564 -395.71106 0 63600 -395.71106 -395.71106 0.0020120362 0.0054180979 0.0092653295 -0.0086473186 -395.71106 0 63700 -395.71106 -395.71106 -0.002274935 -0.0031968031 -0.0028247472 -0.00080325488 -395.71106 0 63800 -395.71106 -395.71106 7.2868934e-07 -1.8623108e-06 -1.6992644e-06 5.7476433e-06 -395.71106 0 63900 -395.71106 -395.71106 2.6029381e-08 2.7101834e-08 7.9881776e-09 4.2998132e-08 -395.71106 0 63979 -395.71106 -395.71106 1.1286059e-09 -1.1244106e-09 4.4836162e-09 2.6612261e-11 -395.71106 0 Loop time of 1.25585 on 1 procs for 837 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.707423839 -395.711064849 -395.711064849 Force two-norm initial, final = 0.631771 5.58984e-12 Force max component initial, final = 0.553862 3.92005e-12 Final line search alpha, max atom move = 1 3.92005e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0384 | 1.0384 | 1.0384 | 0.0 | 82.69 Neigh | 0.085779 | 0.085779 | 0.085779 | 0.0 | 6.83 Comm | 0.0306 | 0.0306 | 0.0306 | 0.0 | 2.44 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.07 Other | | 0.09996 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63979 -395.59648 -395.59648 66.698928 -249.5886 -103.28971 552.97509 -395.59648 0 64000 -395.59881 -395.59881 219.38456 238.13418 212.74617 207.27334 -395.59881 0 64100 -395.5992 -395.5992 -3.7377842 5.2233947 -10.158467 -6.2782805 -395.5992 0 64200 -395.59921 -395.59921 -2.4052911 -0.96819612 -4.9704041 -1.2772732 -395.59921 0 64300 -395.59921 -395.59921 0.52054371 0.55147109 -1.2832991 2.2934592 -395.59921 0 64400 -395.59921 -395.59921 0.0030689678 -0.00089386355 0.017004808 -0.0069040411 -395.59921 0 64500 -395.59921 -395.59921 0.0019722815 -0.0025374358 -0.0010569251 0.0095112055 -395.59921 0 64600 -395.59921 -395.59921 -0.00055395408 -0.00049610141 -0.00045514346 -0.00071061736 -395.59921 0 64700 -395.59921 -395.59921 -3.7115486e-08 -9.5467916e-08 8.1408494e-08 -9.7287037e-08 -395.59921 0 64800 -395.59921 -395.59921 -2.6142922e-08 -1.3919372e-07 -9.4775556e-08 1.5554051e-07 -395.59921 0 64841 -395.59921 -395.59921 -3.4015597e-09 -5.984163e-09 -1.5231528e-08 1.1011012e-08 -395.59921 0 Loop time of 1.42149 on 1 procs for 862 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.596483228 -395.599207011 -395.599207011 Force two-norm initial, final = 0.561924 2.49261e-11 Force max component initial, final = 0.483511 1.33215e-11 Final line search alpha, max atom move = 1 1.33215e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1948 | 1.1948 | 1.1948 | 0.0 | 84.05 Neigh | 0.077956 | 0.077956 | 0.077956 | 0.0 | 5.48 Comm | 0.034311 | 0.034311 | 0.034311 | 0.0 | 2.41 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.07 Other | | 0.1133 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64841 -395.50636 -395.50636 5.3011703 -289.23444 -158.82801 463.96596 -395.50636 0 64900 -395.50811 -395.50811 0.75841121 -6.0944233 1.8061733 6.5634837 -395.50811 0 65000 -395.50815 -395.50815 -0.68494628 -0.048177421 2.0010777 -4.0077391 -395.50815 0 65100 -395.50815 -395.50815 -0.87059484 1.2483633 -0.67755121 -3.1825966 -395.50815 0 65200 -395.50815 -395.50815 0.023637412 0.18730937 -0.16608255 0.049685422 -395.50815 0 65300 -395.50815 -395.50815 -0.077194872 -0.065621284 -0.1013418 -0.064621534 -395.50815 0 65400 -395.50815 -395.50815 -0.0010917151 -0.0023305875 7.7557727e-07 -0.00094533332 -395.50815 0 65460 -395.50815 -395.50815 -5.549469e-05 -0.00041206659 8.1240805e-05 0.00016434171 -395.50815 0 Loop time of 1.4009 on 1 procs for 619 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 = -395.506358751 -395.508149611 -395.508149611 Force two-norm initial, final = 0.512994 3.96313e-07 Force max component initial, final = 0.405793 3.60532e-07 Final line search alpha, max atom move = 1 3.60532e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2067 | 1.2067 | 1.2067 | 0.0 | 86.14 Neigh | 0.047363 | 0.047363 | 0.047363 | 0.0 | 3.38 Comm | 0.036945 | 0.036945 | 0.036945 | 0.0 | 2.64 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.05 Other | | 0.1091 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65460 -395.43798 -395.43798 -83.664168 -419.04329 -174.38712 342.43791 -395.43798 0 65500 -395.43879 -395.43879 37.846045 16.669812 74.249644 22.618679 -395.43879 0 65600 -395.43887 -395.43887 0.70715835 1.0570718 0.72188848 0.34251478 -395.43887 0 65700 -395.43887 -395.43887 0.031931579 0.021429485 0.1604671 -0.086101848 -395.43887 0 65800 -395.43887 -395.43887 -0.23874995 -0.15005772 -0.077365107 -0.48882703 -395.43887 0 65900 -395.43887 -395.43887 -0.0031741153 -0.010211262 0.010638568 -0.0099496514 -395.43887 0 66000 -395.43887 -395.43887 -3.9873337e-05 -2.9190142e-05 -1.3691117e-05 -7.673875e-05 -395.43887 0 66100 -395.43887 -395.43887 -2.9715001e-08 -2.4017151e-07 4.0777259e-08 1.1024925e-07 -395.43887 0 66200 -395.43887 -395.43887 -1.1542912e-08 -2.4938307e-08 -1.0282392e-08 5.9196419e-10 -395.43887 0 66260 -395.43887 -395.43887 3.3734879e-09 1.6108257e-08 2.6443943e-09 -8.6321875e-09 -395.43887 0 Loop time of 1.7139 on 1 procs for 800 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 = -395.43797931 -395.438866411 -395.438866411 Force two-norm initial, final = 0.503543 1.63694e-11 Force max component initial, final = 0.366577 1.40958e-11 Final line search alpha, max atom move = 1 1.40958e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4237 | 1.4237 | 1.4237 | 0.0 | 83.07 Neigh | 0.056632 | 0.056632 | 0.056632 | 0.0 | 3.30 Comm | 0.053865 | 0.053865 | 0.053865 | 0.0 | 3.14 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.06 Other | | 0.1785 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 65 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 : 66260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66260 -395.39023 -395.39023 -140.03523 -485.68391 -148.47558 214.05379 -395.39023 0 66300 -395.39051 -395.39051 -27.499697 -13.58113 -42.830851 -26.08711 -395.39051 0 66400 -395.39056 -395.39056 3.770061 3.8105221 4.6070875 2.8925733 -395.39056 0 66500 -395.39056 -395.39056 -2.6591654 -3.097401 -1.867199 -3.0128962 -395.39056 0 66600 -395.39056 -395.39056 -0.67885319 -0.67157091 -0.76421937 -0.60076928 -395.39056 0 66700 -395.39056 -395.39056 0.0097511471 0.062049586 0.18542562 -0.21822176 -395.39056 0 66800 -395.39056 -395.39056 -0.031020468 -0.034213213 -0.031251565 -0.027596626 -395.39056 0 66900 -395.39056 -395.39056 -5.4497981e-05 0.00022023792 -0.00058330207 0.0001995702 -395.39056 0 67000 -395.39056 -395.39056 -2.8618176e-06 1.0223931e-05 -1.5839915e-05 -2.9694687e-06 -395.39056 0 67100 -395.39056 -395.39056 1.4200745e-08 -5.8571344e-08 7.3591822e-08 2.7581757e-08 -395.39056 0 67154 -395.39056 -395.39056 -1.228864e-08 -2.5837418e-08 -1.5148251e-08 4.1197503e-09 -395.39056 0 Loop time of 1.90386 on 1 procs for 894 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.390232424 -395.390557727 -395.390557727 Force two-norm initial, final = 0.483757 3.49319e-11 Force max component initial, final = 0.424911 2.261e-11 Final line search alpha, max atom move = 1 2.261e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6195 | 1.6195 | 1.6195 | 0.0 | 85.06 Neigh | 0.05025 | 0.05025 | 0.05025 | 0.0 | 2.64 Comm | 0.058777 | 0.058777 | 0.058777 | 0.0 | 3.09 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.05 Other | | 0.1742 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67154 -395.36391 -395.36391 -99.086192 -321.81596 -90.694573 115.25196 -395.36391 0 67200 -395.36399 -395.36399 5.9503897 12.548997 0.35338162 4.9487908 -395.36399 0 67300 -395.364 -395.364 2.663383 5.204105 4.4990479 -1.7130039 -395.364 0 67400 -395.364 -395.364 2.8874342 1.8410604 5.059007 1.7622351 -395.364 0 67500 -395.364 -395.364 1.7152064 0.80960572 1.7118784 2.624135 -395.364 0 67600 -395.36401 -395.36401 -0.062871486 -0.32872123 0.085101692 0.055005081 -395.36401 0 67700 -395.36401 -395.36401 -0.057313494 -0.079722966 0.18241654 -0.27463405 -395.36401 0 67800 -395.36401 -395.36401 -0.15844189 -0.15857839 -0.076747677 -0.2399996 -395.36401 0 67900 -395.36401 -395.36401 0.00011755191 0.00030920776 0.00063831487 -0.0005948669 -395.36401 0 68000 -395.36401 -395.36401 4.3158491e-06 1.3812211e-05 3.1450073e-05 -3.2314737e-05 -395.36401 0 68100 -395.36401 -395.36401 2.5481058e-07 2.2868317e-06 1.5594492e-06 -3.0818491e-06 -395.36401 0 68132 -395.36401 -395.36401 1.0857401e-08 6.6128539e-09 2.5181897e-08 7.7745117e-10 -395.36401 0 Loop time of 2.08175 on 1 procs for 978 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.363911536 -395.364006449 -395.364006449 Force two-norm initial, final = 0.3099 7.03331e-11 Force max component initial, final = 0.281544 2.20298e-11 Final line search alpha, max atom move = 1 2.20298e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7883 | 1.7883 | 1.7883 | 0.0 | 85.90 Neigh | 0.029016 | 0.029016 | 0.029016 | 0.0 | 1.39 Comm | 0.045617 | 0.045617 | 0.045617 | 0.0 | 2.19 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.05 Other | | 0.2176 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 68132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68132 -395.36076 -395.36076 -12.975059 -38.199281 -14.671066 13.945169 -395.36076 0 68200 -395.36076 -395.36076 -1.2928849 -3.2944492 3.045417 -3.6296225 -395.36076 0 68300 -395.36077 -395.36077 -2.0352269 -3.2849918 -1.9253149 -0.89537408 -395.36077 0 68400 -395.36077 -395.36077 -0.89950191 0.24432235 -1.5101123 -1.4327158 -395.36077 0 68500 -395.36077 -395.36077 1.8865581 1.7604263 1.8483612 2.0508869 -395.36077 0 68600 -395.36077 -395.36077 0.016880508 0.099106444 -0.25716229 0.20869737 -395.36077 0 68700 -395.36077 -395.36077 5.4683221e-05 0.0026125805 -0.0026675004 0.00021896961 -395.36077 0 68800 -395.36077 -395.36077 7.4246219e-06 -6.2781876e-06 2.1580424e-05 6.9716293e-06 -395.36077 0 68900 -395.36077 -395.36077 -1.8106594e-07 8.8011021e-07 -1.2294234e-06 -1.9388461e-07 -395.36077 0 69000 -395.36077 -395.36077 -1.2389275e-09 -1.7667084e-09 -2.3613767e-09 4.1130272e-10 -395.36077 0 69006 -395.36077 -395.36077 -4.9838231e-09 -5.2790737e-09 -3.2877375e-09 -6.3846583e-09 -395.36077 0 Loop time of 1.91316 on 1 procs for 874 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.360756021 -395.360768366 -395.360768366 Force two-norm initial, final = 0.0383622 8.36792e-12 Force max component initial, final = 0.0334181 5.58542e-12 Final line search alpha, max atom move = 1 5.58542e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6406 | 1.6406 | 1.6406 | 0.0 | 85.75 Neigh | 0.029555 | 0.029555 | 0.029555 | 0.0 | 1.54 Comm | 0.067201 | 0.067201 | 0.067201 | 0.0 | 3.51 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.05 Other | | 0.1746 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69006 -395.3813 -395.3813 70.67895 254.20691 63.63815 -105.80821 -395.3813 0 69100 -395.38137 -395.38137 5.5539424 4.365902 6.9148858 5.3810395 -395.38137 0 69200 -395.38138 -395.38138 1.401584 2.461573 1.347818 0.39536092 -395.38138 0 69300 -395.38138 -395.38138 0.016673911 -0.078674004 0.068570328 0.06012541 -395.38138 0 69400 -395.38138 -395.38138 -0.0030577732 -0.012195612 -0.049685203 0.052707495 -395.38138 0 69500 -395.38138 -395.38138 7.6891658e-06 6.377178e-05 2.787387e-05 -6.8578153e-05 -395.38138 0 69600 -395.38138 -395.38138 2.9559272e-05 1.6835369e-05 2.7281645e-05 4.4560804e-05 -395.38138 0 69700 -395.38138 -395.38138 3.419227e-08 -4.9972825e-07 1.1444583e-06 -5.4215319e-07 -395.38138 0 69800 -395.38138 -395.38138 1.7090654e-08 1.3747374e-08 -1.9886785e-08 5.7411374e-08 -395.38138 0 69900 -395.38138 -395.38138 -4.0569754e-10 -1.1962663e-09 -3.3305613e-09 3.309735e-09 -395.38138 0 69904 -395.38138 -395.38138 -2.756208e-09 -6.820595e-09 -5.4134486e-10 -9.0668418e-10 -395.38138 0 Loop time of 1.53023 on 1 procs for 898 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 = -395.381300678 -395.381378156 -395.381378156 Force two-norm initial, final = 0.247725 6.27166e-12 Force max component initial, final = 0.222389 5.96614e-12 Final line search alpha, max atom move = 1 5.96614e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3563 | 1.3563 | 1.3563 | 0.0 | 88.63 Neigh | 0.018492 | 0.018492 | 0.018492 | 0.0 | 1.21 Comm | 0.02749 | 0.02749 | 0.02749 | 0.0 | 1.80 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.06 Other | | 0.1268 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 69904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69904 -395.42488 -395.42488 106.93754 448.84684 128.61062 -256.64485 -395.42488 0 70000 -395.42523 -395.42523 2.9140628 1.2302445 3.5721991 3.9397447 -395.42523 0 70100 -395.42524 -395.42524 -0.23728749 -0.82028576 0.35257198 -0.2441487 -395.42524 0 70200 -395.42524 -395.42524 -0.13142892 0.095588283 0.012413503 -0.50228854 -395.42524 0 70300 -395.42524 -395.42524 -0.023830289 -0.099848826 -0.038392612 0.066750571 -395.42524 0 70400 -395.42524 -395.42524 -0.0027542541 0.002048251 -0.0044080295 -0.0059029839 -395.42524 0 70500 -395.42524 -395.42524 -0.00023487159 -0.00058487009 0.0005000165 -0.00061976118 -395.42524 0 70600 -395.42524 -395.42524 -6.8195972e-06 1.2475439e-05 -1.8032861e-05 -1.4901369e-05 -395.42524 0 70700 -395.42524 -395.42524 -5.4206507e-09 2.4330749e-08 -1.1804749e-08 -2.8787953e-08 -395.42524 0 70705 -395.42524 -395.42524 2.8101708e-08 4.1097743e-08 1.1918958e-07 -7.5982201e-08 -395.42524 0 Loop time of 1.73993 on 1 procs for 801 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.424880637 -395.425241262 -395.425241262 Force two-norm initial, final = 0.467653 1.31767e-10 Force max component initial, final = 0.392672 1.04273e-10 Final line search alpha, max atom move = 1 1.04273e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5289 | 1.5289 | 1.5289 | 0.0 | 87.87 Neigh | 0.060755 | 0.060755 | 0.060755 | 0.0 | 3.49 Comm | 0.042123 | 0.042123 | 0.042123 | 0.0 | 2.42 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.05 Other | | 0.107 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70705 -395.49108 -395.49108 46.007173 426.84552 167.18586 -456.00987 -395.49108 0 70800 -395.49216 -395.49216 0.5364589 -11.609742 5.1100413 8.1090777 -395.49216 0 70900 -395.49216 -395.49216 -0.28440177 -2.7671307 1.7020637 0.21186176 -395.49216 0 71000 -395.49216 -395.49216 -1.0972047 0.64127598 -2.8926052 -1.0402849 -395.49216 0 71100 -395.49216 -395.49216 0.051176881 -0.53482195 0.50670278 0.18164981 -395.49216 0 71200 -395.49216 -395.49216 0.0012801997 0.0014945996 0.0014011394 0.0009448602 -395.49216 0 71300 -395.49216 -395.49216 -5.3589391e-05 0.00017995296 -0.00044050659 9.9785455e-05 -395.49216 0 71400 -395.49216 -395.49216 1.6038074e-08 1.5477139e-07 1.0349085e-07 -2.1014801e-07 -395.49216 0 71500 -395.49216 -395.49216 -2.2826352e-09 4.19697e-09 9.1731572e-09 -2.0218033e-08 -395.49216 0 71600 -395.49216 -395.49216 -3.7964094e-09 -5.6033157e-09 -6.9666937e-09 1.1807813e-09 -395.49216 0 71604 -395.49216 -395.49216 -1.5379737e-09 1.1139899e-10 -4.6998285e-10 -4.2553374e-09 -395.49216 0 Loop time of 1.99048 on 1 procs for 899 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.491078719 -395.492162375 -395.492162375 Force two-norm initial, final = 0.570839 5.15579e-12 Force max component initial, final = 0.398936 3.72372e-12 Final line search alpha, max atom move = 1 3.72372e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6293 | 1.6293 | 1.6293 | 0.0 | 81.85 Neigh | 0.076573 | 0.076573 | 0.076573 | 0.0 | 3.85 Comm | 0.0574 | 0.0574 | 0.0574 | 0.0 | 2.88 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.05 Other | | 0.226 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71604 -395.58168 -395.58168 -78.20564 256.14522 171.25238 -662.01452 -395.58168 0 71700 -395.58399 -395.58399 -0.76492578 -3.4581214 -1.0615702 2.2249143 -395.58399 0 71800 -395.58399 -395.58399 0.39252699 0.3455765 -0.11519915 0.94720362 -395.58399 0 71900 -395.58399 -395.58399 0.33029372 0.76777499 0.96373911 -0.74063293 -395.58399 0 72000 -395.58399 -395.58399 0.29983685 0.31764304 0.24008525 0.34178225 -395.58399 0 72100 -395.58399 -395.58399 -0.007500314 -0.024876705 -0.017381044 0.019756807 -395.58399 0 72200 -395.58399 -395.58399 0.00088666442 -0.0019689094 0.0022433912 0.0023855115 -395.58399 0 72300 -395.58399 -395.58399 -1.4083442e-06 -9.0111453e-06 3.7898684e-06 9.9624434e-07 -395.58399 0 72400 -395.58399 -395.58399 -1.3873011e-08 -2.387514e-08 2.0505141e-08 -3.8249034e-08 -395.58399 0 72417 -395.58399 -395.58399 2.8032947e-08 5.1802998e-08 1.5033279e-09 3.0792515e-08 -395.58399 0 Loop time of 1.74758 on 1 procs for 813 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.581681631 -395.583993428 -395.583993428 Force two-norm initial, final = 0.650991 5.29874e-11 Force max component initial, final = 0.579095 4.52972e-11 Final line search alpha, max atom move = 1 4.52972e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4687 | 1.4687 | 1.4687 | 0.0 | 84.04 Neigh | 0.079895 | 0.079895 | 0.079895 | 0.0 | 4.57 Comm | 0.026369 | 0.026369 | 0.026369 | 0.0 | 1.51 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.05 Other | | 0.1716 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72417 -395.69766 -395.69766 -158.1233 178.63151 136.34802 -789.34944 -395.69766 0 72500 -395.70101 -395.70101 -16.03867 24.256115 -57.437513 -14.934614 -395.70101 0 72600 -395.70103 -395.70103 0.23677994 -2.139661 1.2105925 1.6394083 -395.70103 0 72700 -395.70104 -395.70104 -0.051387132 -0.021423127 -0.0084791337 -0.12425914 -395.70104 0 72800 -395.70104 -395.70104 0.011913402 0.013924131 0.013449669 0.0083664049 -395.70104 0 72900 -395.70104 -395.70104 2.4234886e-08 6.6578785e-08 4.0726635e-08 -3.4600762e-08 -395.70104 0 72930 -395.70104 -395.70104 -5.6453067e-07 -4.1460905e-07 -7.3565747e-07 -5.433255e-07 -395.70104 0 Loop time of 1.11252 on 1 procs for 513 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 = -395.697660654 -395.701035092 -395.701035092 Force two-norm initial, final = 0.736936 8.81614e-10 Force max component initial, final = 0.690313 6.4313e-10 Final line search alpha, max atom move = 1 6.4313e-10 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88697 | 0.88697 | 0.88697 | 0.0 | 79.73 Neigh | 0.11682 | 0.11682 | 0.11682 | 0.0 | 10.50 Comm | 0.032654 | 0.032654 | 0.032654 | 0.0 | 2.94 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.012734 | 0.012734 | 0.012734 | 0.0 | 1.14 Other | | 0.06324 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72930 -395.83581 -395.83581 -191.19546 192.67539 79.572184 -845.83395 -395.83581 0 73000 -395.83967 -395.83967 -0.64815058 47.127874 -42.128145 -6.9441803 -395.83967 0 73100 -395.83983 -395.83983 1.6627742 3.3859233 -3.0840874 4.6864868 -395.83983 0 73200 -395.83984 -395.83984 1.8024996 1.0815203 -0.052592256 4.3785708 -395.83984 0 73300 -395.83984 -395.83984 2.0900602 -0.40888237 2.6353476 4.0437153 -395.83984 0 73400 -395.83984 -395.83984 0.00803308 -0.078101959 0.049262566 0.052938633 -395.83984 0 73500 -395.83984 -395.83984 0.00014399451 -7.5058057e-05 0.00031590546 0.00019113614 -395.83984 0 73600 -395.83984 -395.83984 1.9451252e-06 8.7780213e-06 1.2899967e-06 -4.2326426e-06 -395.83984 0 73700 -395.83984 -395.83984 4.7399131e-09 -1.2624385e-07 1.1242679e-07 2.8036801e-08 -395.83984 0 73718 -395.83984 -395.83984 4.1203484e-08 1.3761467e-08 4.356936e-08 6.6279626e-08 -395.83984 0 Loop time of 0.918358 on 1 procs for 788 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 = -395.835807701 -395.839836302 -395.839836302 Force two-norm initial, final = 0.787128 7.06632e-11 Force max component initial, final = 0.739491 5.7956e-11 Final line search alpha, max atom move = 1 5.7956e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72618 | 0.72618 | 0.72618 | 0.0 | 79.07 Neigh | 0.083955 | 0.083955 | 0.083955 | 0.0 | 9.14 Comm | 0.02492 | 0.02492 | 0.02492 | 0.0 | 2.71 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.08 Other | | 0.08235 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73718 -395.98981 -395.98981 -194.26841 251.23079 28.823579 -862.85958 -395.98981 0 73800 -395.99417 -395.99417 -10.530145 -14.654198 -2.5904993 -14.345738 -395.99417 0 73900 -395.99422 -395.99422 -0.91825956 -0.26618589 -1.2434629 -1.2451299 -395.99422 0 74000 -395.99422 -395.99422 -0.22209812 -0.34386021 -0.064784948 -0.25764921 -395.99422 0 74100 -395.99422 -395.99422 -0.084219894 -0.08067239 -0.10158366 -0.070403631 -395.99422 0 74200 -395.99422 -395.99422 -0.0013298934 -0.00058783751 2.4373132e-05 -0.0034262157 -395.99422 0 74300 -395.99422 -395.99422 -3.670626e-05 4.0817671e-05 7.1082344e-06 -0.00015804468 -395.99422 0 74400 -395.99422 -395.99422 -1.8855046e-07 2.7491931e-07 -1.3279764e-07 -7.0777304e-07 -395.99422 0 74500 -395.99422 -395.99422 1.1145467e-07 -1.3411509e-07 2.3968302e-07 2.2879607e-07 -395.99422 0 74593 -395.99422 -395.99422 7.9900743e-09 1.6757379e-08 -3.7560152e-10 7.5884451e-09 -395.99422 0 Loop time of 1.02568 on 1 procs for 875 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.989809914 -395.994221204 -395.994221204 Force two-norm initial, final = 0.816546 1.75746e-11 Force max component initial, final = 0.754157 1.46391e-11 Final line search alpha, max atom move = 1 1.46391e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86165 | 0.86165 | 0.86165 | 0.0 | 84.01 Neigh | 0.036236 | 0.036236 | 0.036236 | 0.0 | 3.53 Comm | 0.038704 | 0.038704 | 0.038704 | 0.0 | 3.77 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.09 Other | | 0.08803 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74593 -396.15192 -396.15192 -185.64318 315.8006 6.0579703 -878.7881 -396.15192 0 74600 -396.15547 -396.15547 44.323012 44.962772 -34.853483 122.85975 -396.15547 0 74700 -396.15655 -396.15655 31.626958 48.094712 42.887019 3.8991447 -396.15655 0 74800 -396.15664 -396.15664 -0.21321973 -0.17480843 -0.53053178 0.065681015 -396.15664 0 74900 -396.15664 -396.15664 -0.77349774 -0.098150265 1.6864347 -3.9087776 -396.15664 0 75000 -396.15664 -396.15664 -0.0035028121 0.016989669 -0.011002204 -0.016495901 -396.15664 0 75044 -396.15664 -396.15664 -0.023279591 -0.025743338 -0.026358028 -0.017737408 -396.15664 0 Loop time of 1.20042 on 1 procs for 451 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 = -396.151919747 -396.156637843 -396.156637843 Force two-norm initial, final = 0.84978 3.92604e-05 Force max component initial, final = 0.767882 2.30289e-05 Final line search alpha, max atom move = 1 2.30289e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95573 | 0.95573 | 0.95573 | 0.0 | 79.62 Neigh | 0.12429 | 0.12429 | 0.12429 | 0.0 | 10.35 Comm | 0.051975 | 0.051975 | 0.051975 | 0.0 | 4.33 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.05 Other | | 0.06773 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75044 -396.31434 -396.31434 -192.766 342.42738 24.071282 -944.79665 -396.31434 0 75100 -396.31935 -396.31935 5.8243671 -1.6516039 1.1608261 17.963879 -396.31935 0 75200 -396.31955 -396.31955 4.6410344 5.2285353 8.6474787 0.047089179 -396.31955 0 75300 -396.31957 -396.31957 5.5861797 5.8064974 1.3935339 9.5585077 -396.31957 0 75400 -396.31959 -396.31959 3.2049468 2.1308597 4.13153 3.3524508 -396.31959 0 75500 -396.3196 -396.3196 0.34316354 1.7990396 1.0521671 -1.8217161 -396.3196 0 75600 -396.3196 -396.3196 0.30722246 0.037408108 -0.51284238 1.3971016 -396.3196 0 75700 -396.3196 -396.3196 0.029611187 0.11396956 0.48535717 -0.51049317 -396.3196 0 75800 -396.3196 -396.3196 -0.0236546 -0.27902883 0.12742353 0.080641499 -396.3196 0 75900 -396.3196 -396.3196 -0.00098189711 -0.0018781499 -0.00047381946 -0.00059372197 -396.3196 0 76000 -396.3196 -396.3196 -1.1765575e-06 7.5077318e-06 -4.5125669e-06 -6.5248374e-06 -396.3196 0 76100 -396.3196 -396.3196 2.8277135e-08 2.7418412e-09 4.8108682e-08 3.3980881e-08 -396.3196 0 76200 -396.3196 -396.3196 6.8427757e-09 8.2934268e-08 1.7951101e-08 -8.0357042e-08 -396.3196 0 76293 -396.3196 -396.3196 1.9512491e-09 -4.4513217e-10 3.7063195e-09 2.5925602e-09 -396.3196 0 Loop time of 2.81217 on 1 procs for 1249 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 = -396.314341313 -396.319604686 -396.319604686 Force two-norm initial, final = 0.912714 5.10208e-12 Force max component initial, final = 0.825377 3.23746e-12 Final line search alpha, max atom move = 1 3.23746e-12 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3303 | 2.3303 | 2.3303 | 0.0 | 82.87 Neigh | 0.13172 | 0.13172 | 0.13172 | 0.0 | 4.68 Comm | 0.072606 | 0.072606 | 0.072606 | 0.0 | 2.58 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.013707 | 0.013707 | 0.013707 | 0.0 | 0.49 Other | | 0.2635 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76293 -396.47133 -396.47133 -252.81915 274.21473 56.654807 -1089.327 -396.47133 0 76300 -396.47577 -396.47577 -156.88977 -101.98724 -204.02254 -164.65955 -396.47577 0 76400 -396.47755 -396.47755 -6.3065241 -29.953787 18.866778 -7.8325634 -396.47755 0 76500 -396.47761 -396.47761 6.2834399 11.816737 -3.0768814 10.110464 -396.47761 0 76600 -396.47761 -396.47761 2.2699861 0.33959095 0.42706461 6.0433028 -396.47761 0 76700 -396.47761 -396.47761 0.0029529357 -0.017405908 0.011181946 0.015082769 -396.47761 0 76800 -396.47761 -396.47761 6.36145e-05 0.00043251449 0.00028956208 -0.00053123307 -396.47761 0 76900 -396.47761 -396.47761 1.4686491e-07 -4.4339048e-06 -3.6887434e-08 4.911387e-06 -396.47761 0 77000 -396.47761 -396.47761 -1.8308702e-08 -6.670604e-08 -6.3095892e-08 7.4875827e-08 -396.47761 0 77100 -396.47761 -396.47761 1.2996665e-09 -5.7209423e-12 3.441103e-09 4.6361753e-10 -396.47761 0 77103 -396.47761 -396.47761 1.8948401e-09 2.9503657e-09 -1.5226907e-09 4.2568454e-09 -396.47761 0 Loop time of 1.77196 on 1 procs for 810 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.471334991 -396.477609843 -396.477609843 Force two-norm initial, final = 1.01656 6.22442e-12 Force max component initial, final = 0.951435 3.71916e-12 Final line search alpha, max atom move = 1 3.71916e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.406 | 1.406 | 1.406 | 0.0 | 79.35 Neigh | 0.13999 | 0.13999 | 0.13999 | 0.0 | 7.90 Comm | 0.028354 | 0.028354 | 0.028354 | 0.0 | 1.60 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.05 Other | | 0.1965 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77103 -396.61997 -396.61997 -350.30002 64.886171 67.19782 -1182.9841 -396.61997 0 77200 -396.62616 -396.62616 13.815765 28.804309 1.1252964 11.51769 -396.62616 0 77300 -396.62619 -396.62619 -1.8474987 -2.2083924 -2.3209882 -1.0131154 -396.62619 0 77400 -396.62619 -396.62619 1.0191382 0.75624584 0.009350965 2.2918178 -396.62619 0 77500 -396.62619 -396.62619 -0.24011525 0.010807144 -0.34776461 -0.3833883 -396.62619 0 77600 -396.62619 -396.62619 0.00035944245 0.00041138351 0.00050506472 0.00016187912 -396.62619 0 77700 -396.62619 -396.62619 4.4253081e-05 3.0340891e-05 7.6638263e-05 2.5780089e-05 -396.62619 0 77800 -396.62619 -396.62619 4.0305955e-07 -5.6035529e-07 2.8981875e-06 -1.1286535e-06 -396.62619 0 77841 -396.62619 -396.62619 -3.9801454e-08 -5.7775311e-08 -3.3440977e-08 -2.8188074e-08 -396.62619 0 Loop time of 0.978842 on 1 procs for 738 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 = -396.619967762 -396.626186881 -396.626186881 Force two-norm initial, final = 1.06899 7.59144e-11 Force max component initial, final = 1.03297 5.04222e-11 Final line search alpha, max atom move = 1 5.04222e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82808 | 0.82808 | 0.82808 | 0.0 | 84.60 Neigh | 0.047914 | 0.047914 | 0.047914 | 0.0 | 4.89 Comm | 0.026092 | 0.026092 | 0.026092 | 0.0 | 2.67 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.09 Other | | 0.07571 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77841 -396.75251 -396.75251 -355.21135 -206.98968 110.65928 -969.30366 -396.75251 0 77900 -396.75566 -396.75566 -30.536417 -5.5379151 -37.763012 -48.308323 -396.75566 0 78000 -396.75574 -396.75574 0.0066274801 -8.5147725 12.100584 -3.5659292 -396.75574 0 78100 -396.75574 -396.75574 0.56057565 1.8461428 -0.98156678 0.81715092 -396.75574 0 78200 -396.75575 -396.75575 -0.58157999 -0.59951011 -0.65526243 -0.48996743 -396.75575 0 78300 -396.75575 -396.75575 -0.01934173 -0.08527754 0.023243667 0.0040086826 -396.75575 0 78400 -396.75575 -396.75575 -0.00094860245 -0.002477516 0.0036369033 -0.0040051947 -396.75575 0 78500 -396.75575 -396.75575 -0.00015673814 4.9373188e-06 -0.00037037013 -0.00010478161 -396.75575 0 78600 -396.75575 -396.75575 1.3635323e-06 -3.6689231e-06 1.0995787e-06 6.6599413e-06 -396.75575 0 78700 -396.75575 -396.75575 -7.9625321e-09 -1.1349832e-08 -1.0334985e-08 -2.2027801e-09 -396.75575 0 78760 -396.75575 -396.75575 -4.3188664e-09 -2.732553e-09 5.2913162e-09 -1.5515362e-08 -396.75575 0 Loop time of 1.4098 on 1 procs for 919 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.752507252 -396.755745344 -396.755745344 Force two-norm initial, final = 0.892712 1.5056e-11 Force max component initial, final = 0.846138 1.35462e-11 Final line search alpha, max atom move = 1 1.35462e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1258 | 1.1258 | 1.1258 | 0.0 | 79.85 Neigh | 0.078322 | 0.078322 | 0.078322 | 0.0 | 5.56 Comm | 0.043308 | 0.043308 | 0.043308 | 0.0 | 3.07 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.07 Other | | 0.1612 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78760 -396.8545 -396.8545 -280.35832 -421.96271 199.55383 -618.66609 -396.8545 0 78800 -396.85548 -396.85548 59.439502 149.1935 19.477814 9.6471944 -396.85548 0 78900 -396.85557 -396.85557 -0.6188283 -3.1577996 0.50806755 0.79324715 -396.85557 0 79000 -396.85557 -396.85557 -1.0303328 -1.1078234 -1.2770339 -0.706141 -396.85557 0 79100 -396.85557 -396.85557 0.070186306 0.063760679 0.072888748 0.073909491 -396.85557 0 79200 -396.85557 -396.85557 -4.7706027e-09 -1.9944995e-06 9.4168566e-06 -7.4366688e-06 -396.85557 0 79300 -396.85557 -396.85557 4.6953755e-08 8.2365776e-09 -2.000966e-08 1.5263435e-07 -396.85557 0 79400 -396.85557 -396.85557 -2.5944726e-09 -3.4580799e-09 -2.9504626e-09 -1.3748754e-09 -396.85557 0 79438 -396.85557 -396.85557 -2.066046e-09 -1.5275768e-09 -1.0883828e-10 -4.5617228e-09 -396.85557 0 Loop time of 1.01568 on 1 procs for 678 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 = -396.854496016 -396.855566338 -396.855566338 Force two-norm initial, final = 0.68437 4.56871e-12 Force max component initial, final = 0.539927 3.98138e-12 Final line search alpha, max atom move = 1 3.98138e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85777 | 0.85777 | 0.85777 | 0.0 | 84.45 Neigh | 0.037214 | 0.037214 | 0.037214 | 0.0 | 3.66 Comm | 0.036793 | 0.036793 | 0.036793 | 0.0 | 3.62 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.07 Other | | 0.08303 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79438 -396.92229 -396.92229 -212.84222 -555.30909 268.50085 -351.71843 -396.92229 0 79500 -396.92267 -396.92267 36.192355 35.891301 42.683766 30.001999 -396.92267 0 79600 -396.92267 -396.92267 -0.68255648 -1.7441468 -0.36994743 0.066424826 -396.92267 0 79700 -396.92267 -396.92267 -0.72801724 -1.049779 -0.44579942 -0.6884733 -396.92267 0 79800 -396.92267 -396.92267 0.07108764 0.048747855 0.026515384 0.13799968 -396.92267 0 79900 -396.92267 -396.92267 0.00058313361 0.0018806922 0.0014379219 -0.0015692133 -396.92267 0 80000 -396.92267 -396.92267 -1.832443e-05 -7.8925555e-06 -2.1939561e-05 -2.5141172e-05 -396.92267 0 80100 -396.92267 -396.92267 -2.7156948e-08 -8.1888449e-08 -1.5554635e-09 1.9730696e-09 -396.92267 0 80145 -396.92267 -396.92267 8.024303e-10 -3.7240763e-09 4.3401307e-09 1.7912366e-09 -396.92267 0 Loop time of 1.3669 on 1 procs for 707 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.922285247 -396.922672094 -396.922672094 Force two-norm initial, final = 0.621195 6.49662e-12 Force max component initial, final = 0.484547 3.78535e-12 Final line search alpha, max atom move = 1 3.78535e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1662 | 1.1662 | 1.1662 | 0.0 | 85.32 Neigh | 0.04256 | 0.04256 | 0.04256 | 0.0 | 3.11 Comm | 0.048212 | 0.048212 | 0.048212 | 0.0 | 3.53 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.05 Other | | 0.1091 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 80145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80145 -396.95981 -396.95981 -136.23361 -578.68137 327.05136 -157.07082 -396.95981 0 80200 -396.96 -396.96 -4.0952183 -13.229773 5.5874467 -4.6433285 -396.96 0 80300 -396.96001 -396.96001 -2.7716258 -3.1547826 -0.6635155 -4.4965794 -396.96001 0 80400 -396.96001 -396.96001 -1.0480674 0.33101855 -0.6210591 -2.8541615 -396.96001 0 80500 -396.96001 -396.96001 -0.20083528 0.14622431 -0.56998975 -0.17874041 -396.96001 0 80600 -396.96001 -396.96001 -0.012277651 0.044706657 -0.053765053 -0.027774557 -396.96001 0 80700 -396.96001 -396.96001 8.6726026e-06 0.00026523301 9.0929629e-07 -0.0002401245 -396.96001 0 80800 -396.96001 -396.96001 6.1119301e-07 7.5744918e-07 4.5467087e-07 6.2145898e-07 -396.96001 0 80803 -396.96001 -396.96001 4.5955238e-07 -7.8747518e-07 -9.733663e-08 2.2634689e-06 -396.96001 0 Loop time of 1.27932 on 1 procs for 658 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.959813323 -396.960011941 -396.960011941 Force two-norm initial, final = 0.596146 2.14925e-09 Force max component initial, final = 0.504868 1.97465e-09 Final line search alpha, max atom move = 1 1.97465e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0709 | 1.0709 | 1.0709 | 0.0 | 83.71 Neigh | 0.039002 | 0.039002 | 0.039002 | 0.0 | 3.05 Comm | 0.049615 | 0.049615 | 0.049615 | 0.0 | 3.88 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.05 Other | | 0.1189 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 80803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80803 -396.97122 -396.97122 -42.956502 -488.65324 391.43331 -31.649582 -396.97122 0 80900 -396.97137 -396.97137 1.5464947 3.7502853 -0.94683153 1.8360302 -396.97137 0 81000 -396.97137 -396.97137 0.8047376 -0.28415769 1.5697933 1.1285772 -396.97137 0 81100 -396.97137 -396.97137 0.64060864 1.054786 -0.10765178 0.97469172 -396.97137 0 81200 -396.97137 -396.97137 0.13565791 0.27693139 -0.041955325 0.17199768 -396.97137 0 81300 -396.97137 -396.97137 0.036888987 -0.013038142 0.10287678 0.020828323 -396.97137 0 81400 -396.97137 -396.97137 0.0026046802 -0.018981965 0.013275556 0.013520449 -396.97137 0 81500 -396.97137 -396.97137 0.00025417101 0.00053110839 0.00048412927 -0.00025272464 -396.97137 0 81600 -396.97137 -396.97137 2.7574199e-07 -3.993225e-07 -2.7256603e-07 1.4991145e-06 -396.97137 0 81700 -396.97137 -396.97137 -1.4985234e-08 2.4775881e-08 -6.5682857e-08 -4.0487267e-09 -396.97137 0 81800 -396.97137 -396.97137 -2.3098347e-09 -1.3773194e-09 2.737984e-09 -8.2901686e-09 -396.97137 0 81827 -396.97137 -396.97137 -5.1725385e-09 -6.8518543e-10 5.8091694e-10 -1.5413347e-08 -396.97137 0 Loop time of 1.76905 on 1 procs for 1024 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.971223859 -396.971366793 -396.971366793 Force two-norm initial, final = 0.546952 1.76618e-11 Force max component initial, final = 0.426282 1.34456e-11 Final line search alpha, max atom move = 1 1.34456e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4861 | 1.4861 | 1.4861 | 0.0 | 84.01 Neigh | 0.0035071 | 0.0035071 | 0.0035071 | 0.0 | 0.20 Comm | 0.097781 | 0.097781 | 0.097781 | 0.0 | 5.53 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.02 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.06 Other | | 0.1803 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81827 -396.95915 -396.95915 44.977967 33.690898 69.65066 31.592344 -396.95915 0 81900 -396.95915 -396.95915 -0.23688062 -0.36811283 -0.15595132 -0.18657769 -396.95915 0 82000 -396.95915 -396.95915 -0.15999428 -0.32809776 0.010086012 -0.1619711 -396.95915 0 82100 -396.95915 -396.95915 -0.10473531 -0.012244489 -0.21849417 -0.083467253 -396.95915 0 82200 -396.95915 -396.95915 0.045924487 0.069076617 0.021124538 0.047572306 -396.95915 0 82300 -396.95915 -396.95915 2.5610668e-05 2.6432995e-05 2.5024112e-05 2.5374897e-05 -396.95915 0 82398 -396.95915 -396.95915 -2.2987289e-07 -2.7877481e-07 -2.108287e-07 -2.0001515e-07 -396.95915 0 Loop time of 0.924196 on 1 procs for 571 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 = -396.959147339 -396.959151319 -396.959151319 Force two-norm initial, final = 0.0732429 3.53663e-10 Force max component initial, final = 0.0607587 2.43193e-10 Final line search alpha, max atom move = 1 2.43193e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83544 | 0.83544 | 0.83544 | 0.0 | 90.40 Neigh | 0.003489 | 0.003489 | 0.003489 | 0.0 | 0.38 Comm | 0.016266 | 0.016266 | 0.016266 | 0.0 | 1.76 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.06 Other | | 0.06832 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 82398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82398 -396.94555 -396.94555 50.522166 -356.08775 450.78178 56.872467 -396.94555 0 82400 -396.94567 -396.94567 -6.5704726 -1.0159301 -10.653594 -8.0418938 -396.94567 0 82500 -396.94567 -396.94567 -1.4547451 -0.92148027 -2.0658118 -1.3769433 -396.94567 0 82600 -396.94568 -396.94568 -0.77511525 -1.0898375 -0.44848542 -0.78702284 -396.94568 0 82700 -396.94568 -396.94568 -0.31076589 -0.41360083 -0.24765875 -0.2710381 -396.94568 0 82800 -396.94568 -396.94568 0.18702938 0.21688537 0.18896836 0.15523441 -396.94568 0 82900 -396.94568 -396.94568 0.017034073 0.025388658 0.014620296 0.011093266 -396.94568 0 83000 -396.94568 -396.94568 2.9738359e-05 -0.00066197991 1.4929683e-05 0.0007362653 -396.94568 0 83100 -396.94568 -396.94568 -1.5333597e-05 -9.6645627e-06 -2.4261671e-05 -1.2074559e-05 -396.94568 0 83200 -396.94568 -396.94568 4.101053e-08 -2.6470552e-09 1.5795232e-08 1.0988341e-07 -396.94568 0 83300 -396.94568 -396.94568 -6.9237649e-09 -1.0325503e-08 -1.2815721e-08 2.3699292e-09 -396.94568 0 Loop time of 1.34333 on 1 procs for 902 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.94555454 -396.945675517 -396.945675517 Force two-norm initial, final = 0.503636 1.5607e-11 Force max component initial, final = 0.393245 1.11767e-11 Final line search alpha, max atom move = 1 1.11767e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1721 | 1.1721 | 1.1721 | 0.0 | 87.25 Neigh | 0.0034628 | 0.0034628 | 0.0034628 | 0.0 | 0.26 Comm | 0.055345 | 0.055345 | 0.055345 | 0.0 | 4.12 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.08 Other | | 0.1112 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83300 -396.90865 -396.90865 139.27665 -218.57343 495.84597 140.5574 -396.90865 0 83400 -396.90878 -396.90878 0.049578813 -0.012202909 0.10198666 0.058952691 -396.90878 0 83500 -396.90878 -396.90878 -0.022119336 -0.044378813 -0.24042291 0.21844372 -396.90878 0 83600 -396.90878 -396.90878 -0.010128622 -0.01429747 -0.0083300604 -0.0077583351 -396.90878 0 83700 -396.90878 -396.90878 -0.00027213148 -0.00061101987 -0.00048344813 0.00027807357 -396.90878 0 83800 -396.90878 -396.90878 -1.9945688e-07 4.8166133e-08 -4.1722312e-07 -2.2931367e-07 -396.90878 0 83864 -396.90878 -396.90878 -3.1423874e-10 -8.7286934e-11 4.9847181e-10 -1.3539011e-09 -396.90878 0 Loop time of 0.720486 on 1 procs for 564 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 = -396.908648974 -396.908780478 -396.908780478 Force two-norm initial, final = 0.488625 6.6884e-12 Force max component initial, final = 0.432573 1.63063e-12 Final line search alpha, max atom move = 1 1.63063e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61304 | 0.61304 | 0.61304 | 0.0 | 85.09 Neigh | 0.011043 | 0.011043 | 0.011043 | 0.0 | 1.53 Comm | 0.018027 | 0.018027 | 0.018027 | 0.0 | 2.50 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.09 Other | | 0.07765 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83864 -396.85327 -396.85327 265.87416 -55.722631 504.51343 348.83167 -396.85327 0 83900 -396.8537 -396.8537 -6.8121608 -4.3436772 -2.716664 -13.376141 -396.8537 0 84000 -396.85373 -396.85373 0.95467063 0.27122178 0.28945203 2.3033381 -396.85373 0 84100 -396.85373 -396.85373 0.9265084 1.8354553 -0.46090767 1.4049776 -396.85373 0 84200 -396.85373 -396.85373 0.24839768 0.026009083 0.19935623 0.51982773 -396.85373 0 84300 -396.85373 -396.85373 -0.029051647 0.085588613 -0.1844933 0.011749742 -396.85373 0 84390 -396.85373 -396.85373 -0.00036003233 -0.0010104503 -1.0618517e-05 -5.9028202e-05 -396.85373 0 Loop time of 0.61474 on 1 procs for 526 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.853269617 -396.853731621 -396.853731621 Force two-norm initial, final = 0.540932 1.19814e-06 Force max component initial, final = 0.440177 8.81911e-07 Final line search alpha, max atom move = 1 8.81911e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51394 | 0.51394 | 0.51394 | 0.0 | 83.60 Neigh | 0.017531 | 0.017531 | 0.017531 | 0.0 | 2.85 Comm | 0.02665 | 0.02665 | 0.02665 | 0.0 | 4.34 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.09 Other | | 0.05597 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 84390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84390 -396.79228 -396.79228 373.99053 53.680669 460.0051 608.28583 -396.79228 0 84400 -396.79349 -396.79349 187.17559 230.54968 -104.16756 435.14465 -396.79349 0 84500 -396.79392 -396.79392 5.7255937 12.17661 1.1255223 3.8746489 -396.79392 0 84600 -396.79392 -396.79392 1.8480836 -1.0387431 3.1508486 3.4321454 -396.79392 0 84700 -396.79392 -396.79392 0.46671361 0.12148072 0.3172503 0.96140982 -396.79392 0 84800 -396.79393 -396.79393 -0.31821862 -0.11036478 -1.1762895 0.33199843 -396.79393 0 84900 -396.79393 -396.79393 -0.30180145 -0.57633081 -0.39726833 0.068194806 -396.79393 0 85000 -396.79393 -396.79393 -0.083925275 0.079669676 -0.22535722 -0.10608828 -396.79393 0 85100 -396.79393 -396.79393 -1.8643935e-05 0.0030624458 0.0053755235 -0.008493901 -396.79393 0 85200 -396.79393 -396.79393 5.0125116e-05 4.8769352e-05 5.0705143e-05 5.0900852e-05 -396.79393 0 85300 -396.79393 -396.79393 -5.2461828e-08 -7.5578986e-07 -5.4912837e-07 1.1475327e-06 -396.79393 0 85400 -396.79393 -396.79393 4.0243676e-08 5.5316759e-08 4.2978589e-08 2.243568e-08 -396.79393 0 85410 -396.79393 -396.79393 2.695807e-09 5.1188212e-09 2.2544123e-09 7.1418752e-10 -396.79393 0 Loop time of 1.66722 on 1 procs for 1020 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.792275703 -396.793925325 -396.793925325 Force two-norm initial, final = 0.680015 5.9332e-12 Force max component initial, final = 0.530819 4.46861e-12 Final line search alpha, max atom move = 1 4.46861e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3848 | 1.3848 | 1.3848 | 0.0 | 83.06 Neigh | 0.022291 | 0.022291 | 0.022291 | 0.0 | 1.34 Comm | 0.074046 | 0.074046 | 0.074046 | 0.0 | 4.44 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.06 Other | | 0.1847 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 85410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85410 -396.73761 -396.73761 246.82536 -178.80954 359.99318 559.29245 -396.73761 0 85500 -396.73907 -396.73907 -1.5971617 -0.73418882 -2.7638781 -1.293418 -396.73907 0 85600 -396.73907 -396.73907 0.12616534 0.034100916 -0.021679567 0.36607467 -396.73907 0 85700 -396.73907 -396.73907 -0.028014829 0.018866305 0.0038828422 -0.10679364 -396.73907 0 85750 -396.73907 -396.73907 -0.058100006 -0.081965341 -0.20039486 0.10806018 -396.73907 0 Loop time of 0.397231 on 1 procs for 340 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.73761455 -396.739072694 -396.739072694 Force two-norm initial, final = 0.613362 0.000215689 Force max component initial, final = 0.48821 0.000174942 Final line search alpha, max atom move = 1 0.000174942 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32578 | 0.32578 | 0.32578 | 0.0 | 82.01 Neigh | 0.025982 | 0.025982 | 0.025982 | 0.0 | 6.54 Comm | 0.011633 | 0.011633 | 0.011633 | 0.0 | 2.93 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.09 Other | | 0.03341 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 85750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85750 -396.68957 -396.68957 88.546512 -392.00392 254.70351 402.93994 -396.68957 0 85800 -396.69032 -396.69032 -26.951374 14.967176 -64.413033 -31.408265 -396.69032 0 85900 -396.69035 -396.69035 -2.7551978 -4.4203256 -2.6543932 -1.1908746 -396.69035 0 86000 -396.69035 -396.69035 -0.15067962 -0.089938666 -0.22153429 -0.1405659 -396.69035 0 86100 -396.69035 -396.69035 -0.048079318 0.075539747 0.10288567 -0.32266337 -396.69035 0 86142 -396.69035 -396.69035 0.028196065 0.041021554 0.015635062 0.02793158 -396.69035 0 Loop time of 0.525172 on 1 procs for 392 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.689573164 -396.690348572 -396.690348572 Force two-norm initial, final = 0.545064 4.68403e-05 Force max component initial, final = 0.351803 3.5829e-05 Final line search alpha, max atom move = 1 3.5829e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44302 | 0.44302 | 0.44302 | 0.0 | 84.36 Neigh | 0.020276 | 0.020276 | 0.020276 | 0.0 | 3.86 Comm | 0.024667 | 0.024667 | 0.024667 | 0.0 | 4.70 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.08 Other | | 0.03673 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 86142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86142 -396.65147 -396.65147 24.472254 -361.00883 159.15008 275.27551 -396.65147 0 86200 -396.65182 -396.65182 -0.047995953 0.23901231 -11.974941 11.591941 -396.65182 0 86300 -396.65184 -396.65184 0.23806351 -1.548494 2.0934568 0.16922771 -396.65184 0 86400 -396.65184 -396.65184 -0.15717666 -0.20705161 0.16817167 -0.43265004 -396.65184 0 86500 -396.65184 -396.65184 -0.011819317 -0.028079662 0.0016359438 -0.0090142339 -396.65184 0 86596 -396.65184 -396.65184 -0.0028354124 0.0010371459 -0.0046195491 -0.0049238338 -396.65184 0 Loop time of 0.954493 on 1 procs for 454 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.651470775 -396.651838538 -396.651838538 Force two-norm initial, final = 0.423343 1.02198e-05 Force max component initial, final = 0.315224 4.29879e-06 Final line search alpha, max atom move = 1 4.29879e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79751 | 0.79751 | 0.79751 | 0.0 | 83.55 Neigh | 0.042 | 0.042 | 0.042 | 0.0 | 4.40 Comm | 0.031006 | 0.031006 | 0.031006 | 0.0 | 3.25 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.05 Other | | 0.08342 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86596 -396.62898 -396.62898 -3.0038925 -213.51335 59.690841 144.81083 -396.62898 0 86600 -396.62902 -396.62902 -75.219199 29.510004 -43.607569 -211.56003 -396.62902 0 86700 -396.62908 -396.62908 -4.392882 -4.0679945 -2.6309448 -6.4797067 -396.62908 0 86800 -396.62908 -396.62908 0.15190722 0.2201731 0.15033256 0.08521598 -396.62908 0 86900 -396.62908 -396.62908 -0.022021423 -0.061849173 0.12894139 -0.13315649 -396.62908 0 87000 -396.62908 -396.62908 -0.058313673 -0.193896 -0.060459512 0.07941449 -396.62908 0 87031 -396.62908 -396.62908 0.035657331 0.022234979 0.05252306 0.032213953 -396.62908 0 Loop time of 0.767091 on 1 procs for 435 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.628977331 -396.629079235 -396.629079235 Force two-norm initial, final = 0.232614 5.9115e-05 Force max component initial, final = 0.186443 4.58626e-05 Final line search alpha, max atom move = 1 4.58626e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66753 | 0.66753 | 0.66753 | 0.0 | 87.02 Neigh | 0.0060441 | 0.0060441 | 0.0060441 | 0.0 | 0.79 Comm | 0.040654 | 0.040654 | 0.040654 | 0.0 | 5.30 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.06 Other | | 0.05228 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 87031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87031 -396.62546 -396.62546 -25.541738 -28.917104 -44.682338 -3.0257721 -396.62546 0 87100 -396.62548 -396.62548 -0.17534337 -3.2579724 0.96142276 1.7705195 -396.62548 0 87200 -396.62548 -396.62548 1.5467719 1.5137553 2.4815504 0.64500989 -396.62548 0 87300 -396.62548 -396.62548 0.71570284 1.1677734 -0.16694179 1.1462769 -396.62548 0 87400 -396.62548 -396.62548 0.065557363 -0.090060722 0.23586309 0.050869715 -396.62548 0 87500 -396.62548 -396.62548 -0.0023598678 -0.0045441506 -0.0018696672 -0.00066578567 -396.62548 0 87600 -396.62548 -396.62548 -2.2264365e-06 -3.1736727e-05 5.9790611e-06 1.9078357e-05 -396.62548 0 87700 -396.62548 -396.62548 2.8467961e-07 -3.486704e-08 3.6486339e-07 5.2404248e-07 -396.62548 0 87702 -396.62548 -396.62548 -1.3074973e-05 -1.1626916e-05 -1.5551631e-05 -1.2046371e-05 -396.62548 0 Loop time of 0.853168 on 1 procs for 671 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.625462195 -396.625480926 -396.625480926 Force two-norm initial, final = 0.0483043 1.997e-08 Force max component initial, final = 0.0390178 1.358e-08 Final line search alpha, max atom move = 1 1.358e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75483 | 0.75483 | 0.75483 | 0.0 | 88.47 Neigh | 0.0038738 | 0.0038738 | 0.0038738 | 0.0 | 0.45 Comm | 0.019891 | 0.019891 | 0.019891 | 0.0 | 2.33 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.08 Other | | 0.0737 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 87702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87702 -396.64075 -396.64075 -56.76149 148.76895 -150.15647 -168.89695 -396.64075 0 87800 -396.64093 -396.64093 -4.724399 -1.6793564 -7.1451808 -5.3486599 -396.64093 0 87900 -396.64093 -396.64093 0.38012681 0.78194967 -0.35191963 0.71035038 -396.64093 0 88000 -396.64093 -396.64093 0.0091203148 0.38372348 -0.5267182 0.17035567 -396.64093 0 88100 -396.64093 -396.64093 0.0068648618 0.0011524507 -0.012125478 0.031567613 -396.64093 0 88200 -396.64093 -396.64093 1.0154561e-05 9.6150411e-06 1.7570215e-05 3.2784282e-06 -396.64093 0 88300 -396.64093 -396.64093 -1.5985423e-07 -2.8092296e-07 -1.509271e-07 -4.7712646e-08 -396.64093 0 88400 -396.64093 -396.64093 -1.6632044e-08 -1.2340994e-09 -2.6856707e-08 -2.1805326e-08 -396.64093 0 88404 -396.64093 -396.64093 -2.251389e-09 -2.9128914e-09 -1.6296343e-09 -2.2116412e-09 -396.64093 0 Loop time of 1.18468 on 1 procs for 702 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 = -396.640753595 -396.640933714 -396.640933714 Force two-norm initial, final = 0.239609 4.80846e-12 Force max component initial, final = 0.147482 2.54313e-12 Final line search alpha, max atom move = 1 2.54313e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0414 | 1.0414 | 1.0414 | 0.0 | 87.91 Neigh | 0.015002 | 0.015002 | 0.015002 | 0.0 | 1.27 Comm | 0.034545 | 0.034545 | 0.034545 | 0.0 | 2.92 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.07 Other | | 0.09272 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 88404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88404 -396.67168 -396.67168 -113.6342 260.43629 -253.77809 -347.5608 -396.67168 0 88500 -396.67228 -396.67228 -4.7881921 -1.4992954 -6.1737824 -6.6914986 -396.67228 0 88600 -396.67228 -396.67228 -0.19179429 -0.2433456 -0.17201218 -0.1600251 -396.67228 0 88700 -396.67228 -396.67228 0.0050486836 0.0014801732 0.0018828495 0.011783028 -396.67228 0 88800 -396.67228 -396.67228 6.4730338e-05 -0.00013613698 -0.0001524487 0.00048277669 -396.67228 0 88900 -396.67228 -396.67228 -2.7154037e-07 -2.1378553e-07 -2.6121153e-07 -3.3962405e-07 -396.67228 0 89000 -396.67228 -396.67228 1.0374254e-09 -3.2047965e-09 4.5383949e-10 5.8632332e-09 -396.67228 0 89020 -396.67228 -396.67228 -2.0410191e-09 7.2397171e-10 4.8694557e-09 -1.1716485e-08 -396.67228 0 Loop time of 1.27449 on 1 procs for 616 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 = -396.671682915 -396.672282737 -396.672282737 Force two-norm initial, final = 0.445047 1.43899e-11 Force max component initial, final = 0.303474 1.02311e-11 Final line search alpha, max atom move = 1 1.02311e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1033 | 1.1033 | 1.1033 | 0.0 | 86.57 Neigh | 0.034196 | 0.034196 | 0.034196 | 0.0 | 2.68 Comm | 0.03417 | 0.03417 | 0.03417 | 0.0 | 2.68 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.05 Other | | 0.102 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89020 -396.71457 -396.71457 -237.22063 187.36962 -361.50157 -537.52995 -396.71457 0 89100 -396.71582 -396.71582 29.514416 54.0075 9.1462306 25.389519 -396.71582 0 89200 -396.71588 -396.71588 3.5623001 0.36044416 5.9285796 4.3978766 -396.71588 0 89300 -396.71588 -396.71588 1.1404218 1.8350491 0.50039517 1.0858211 -396.71588 0 89400 -396.71588 -396.71588 -0.36671977 -0.42633189 -0.10974526 -0.56408217 -396.71588 0 89500 -396.71588 -396.71588 -0.020953164 -0.035017415 -0.042227017 0.014384939 -396.71588 0 89600 -396.71588 -396.71588 -0.00046528245 -0.00021373404 -0.00052306323 -0.00065905007 -396.71588 0 89700 -396.71588 -396.71588 -3.0410986e-06 1.5008166e-06 8.8714899e-06 -1.9495602e-05 -396.71588 0 89782 -396.71588 -396.71588 2.6865314e-08 2.2417404e-07 3.8244056e-08 -1.8182215e-07 -396.71588 0 Loop time of 1.49021 on 1 procs for 762 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.714571857 -396.715883288 -396.715883288 Force two-norm initial, final = 0.598972 2.57117e-10 Force max component initial, final = 0.469291 1.95639e-10 Final line search alpha, max atom move = 1 1.95639e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3073 | 1.3073 | 1.3073 | 0.0 | 87.73 Neigh | 0.066491 | 0.066491 | 0.066491 | 0.0 | 4.46 Comm | 0.023488 | 0.023488 | 0.023488 | 0.0 | 1.58 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.05 Other | | 0.09196 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89782 -396.76842 -396.76842 -399.29673 -39.117509 -473.83705 -684.93562 -396.76842 0 89800 -396.77 -396.77 89.641963 88.1861 216.38901 -35.649219 -396.77 0 89900 -396.7704 -396.7704 -1.2070915 -0.48911739 0.8556886 -3.9878457 -396.7704 0 90000 -396.7704 -396.7704 0.35001588 -1.2048347 1.3075949 0.94728738 -396.7704 0 90100 -396.7704 -396.7704 0.0037001756 1.4416917 -1.8912336 0.46064242 -396.7704 0 90200 -396.7704 -396.7704 -0.35665473 -0.27816569 -0.43495565 -0.35684286 -396.7704 0 90300 -396.7704 -396.7704 -0.0050171374 -0.036519769 0.075731407 -0.05426305 -396.7704 0 90400 -396.7704 -396.7704 -0.051855517 -0.048374416 -0.096925545 -0.010266591 -396.7704 0 90500 -396.7704 -396.7704 -0.0010146543 0.0011073701 -0.0076473802 0.0034960472 -396.7704 0 90600 -396.7704 -396.7704 4.2487615e-05 4.3293604e-05 4.2463615e-05 4.1705626e-05 -396.7704 0 90687 -396.7704 -396.7704 3.246593e-08 1.2518636e-07 -4.3627811e-08 1.5839239e-08 -396.7704 0 Loop time of 1.14042 on 1 procs for 905 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.768418588 -396.770404425 -396.770404425 Force two-norm initial, final = 0.742025 1.17329e-10 Force max component initial, final = 0.597855 1.09227e-10 Final line search alpha, max atom move = 1 1.09227e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98382 | 0.98382 | 0.98382 | 0.0 | 86.27 Neigh | 0.034094 | 0.034094 | 0.034094 | 0.0 | 2.99 Comm | 0.028986 | 0.028986 | 0.028986 | 0.0 | 2.54 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.08 Other | | 0.09235 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 66 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 : 90687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90687 -396.82708 -396.82708 -326.04617 51.208338 -549.80824 -479.5386 -396.82708 0 90700 -396.82775 -396.82775 -87.418131 -59.310141 -113.85909 -89.085162 -396.82775 0 90800 -396.82791 -396.82791 4.0279831 1.0460848 4.6915754 6.3462892 -396.82791 0 90900 -396.82792 -396.82792 -1.7494234 -2.8682729 -2.563668 0.18367078 -396.82792 0 91000 -396.82792 -396.82792 -1.7764429 -3.1095977 -0.85579171 -1.3639392 -396.82792 0 91100 -396.82792 -396.82792 0.24916662 0.3037584 0.35188113 0.091860329 -396.82792 0 91200 -396.82792 -396.82792 -0.0083336556 -0.0097633707 -0.036651495 0.021413899 -396.82792 0 91300 -396.82792 -396.82792 0.0023344498 0.008315447 7.5172215e-05 -0.00138727 -396.82792 0 91400 -396.82792 -396.82792 -0.00028937294 0.00018552454 0.00023860768 -0.001292251 -396.82792 0 91500 -396.82792 -396.82792 9.7145063e-09 -5.4819976e-07 5.6397113e-07 1.3372145e-08 -396.82792 0 91600 -396.82792 -396.82792 2.2222052e-09 -1.4759217e-10 -2.8422342e-10 7.0984311e-09 -396.82792 0 91615 -396.82792 -396.82792 1.3518862e-09 -3.0787994e-09 -2.3181858e-09 9.4526439e-09 -396.82792 0 Loop time of 1.28927 on 1 procs for 928 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.82707784 -396.827924813 -396.827924813 Force two-norm initial, final = 0.645221 9.42161e-12 Force max component initial, final = 0.479756 8.24765e-12 Final line search alpha, max atom move = 1 8.24765e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.088 | 1.088 | 1.088 | 0.0 | 84.39 Neigh | 0.041646 | 0.041646 | 0.041646 | 0.0 | 3.23 Comm | 0.057348 | 0.057348 | 0.057348 | 0.0 | 4.45 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.07 Other | | 0.1011 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91615 -396.87172 -396.87172 -156.30546 286.62167 -569.9676 -185.57044 -396.87172 0 91700 -396.87192 -396.87192 0.51688244 -0.9369586 1.4764973 1.0111086 -396.87192 0 91800 -396.87192 -396.87192 -0.31295651 -0.43351918 -0.70437094 0.1990206 -396.87192 0 91900 -396.87192 -396.87192 -0.0070447257 -0.021947851 0.010009532 -0.0091958588 -396.87192 0 92000 -396.87192 -396.87192 0.00080023394 0.00080085552 0.00076842686 0.00083141946 -396.87192 0 92100 -396.87192 -396.87192 2.8001761e-08 4.163437e-08 1.1543163e-07 -7.3060718e-08 -396.87192 0 92200 -396.87192 -396.87192 -1.2165482e-08 -2.3553925e-08 1.7902956e-09 -1.4732817e-08 -396.87192 0 92262 -396.87192 -396.87192 2.4404685e-09 5.601435e-09 -3.2254897e-09 4.94546e-09 -396.87192 0 Loop time of 1.09151 on 1 procs for 647 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.871722114 -396.871922477 -396.871922477 Force two-norm initial, final = 0.580108 7.99031e-12 Force max component initial, final = 0.497236 4.88466e-12 Final line search alpha, max atom move = 1 4.88466e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97164 | 0.97164 | 0.97164 | 0.0 | 89.02 Neigh | 0.0074573 | 0.0074573 | 0.0074573 | 0.0 | 0.68 Comm | 0.019936 | 0.019936 | 0.019936 | 0.0 | 1.83 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.07 Other | | 0.09162 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 92262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92262 -396.89276 -396.89276 -59.429219 431.89499 -544.83338 -65.349267 -396.89276 0 92300 -396.89293 -396.89293 -0.26134442 -0.12618836 -0.5481499 -0.10969498 -396.89293 0 92400 -396.89293 -396.89293 -0.58751408 -0.77467828 -0.21327409 -0.77458989 -396.89293 0 92500 -396.89293 -396.89293 -0.082027108 -0.080688435 -0.010782881 -0.15461001 -396.89293 0 92600 -396.89293 -396.89293 -0.11915518 0.077373788 -0.059383822 -0.3754555 -396.89293 0 92700 -396.89293 -396.89293 -0.022481674 -0.014910933 0.0023786461 -0.054912736 -396.89293 0 92800 -396.89293 -396.89293 -0.00014382351 -8.0473773e-05 -0.0002129071 -0.00013808965 -396.89293 0 92900 -396.89293 -396.89293 -1.6594152e-06 -6.7256564e-06 -3.4105402e-06 5.1579509e-06 -396.89293 0 93000 -396.89293 -396.89293 9.5268955e-09 -6.3171744e-08 4.3921175e-08 4.7831255e-08 -396.89293 0 93054 -396.89293 -396.89293 -1.3856955e-09 -8.6882514e-10 -3.2164006e-09 -7.1860812e-11 -396.89293 0 Loop time of 1.56151 on 1 procs for 792 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.892757065 -396.892931936 -396.892931936 Force two-norm initial, final = 0.609206 5.41206e-12 Force max component initial, final = 0.475259 2.80667e-12 Final line search alpha, max atom move = 1 2.80667e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3453 | 1.3453 | 1.3453 | 0.0 | 86.16 Neigh | 0.0048158 | 0.0048158 | 0.0048158 | 0.0 | 0.31 Comm | 0.0362 | 0.0362 | 0.0362 | 0.0 | 2.32 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.06 Other | | 0.1741 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 93054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93054 -396.88792 -396.88792 17.215164 539.32871 -491.81821 4.1349992 -396.88792 0 93100 -396.88811 -396.88811 0.13479732 -1.4023834 -1.0731599 2.8799353 -396.88811 0 93200 -396.88811 -396.88811 0.19712854 0.56841435 -1.1353045 1.1582758 -396.88811 0 93300 -396.88811 -396.88811 0.69552725 1.2080519 -0.064734763 0.94326466 -396.88811 0 93400 -396.88811 -396.88811 0.23323348 0.46908195 0.21348767 0.017130832 -396.88811 0 93500 -396.88811 -396.88811 0.001791277 0.0035623114 0.00043338047 0.0013781391 -396.88811 0 93600 -396.88811 -396.88811 1.1711367e-06 1.0495304e-05 -2.3305938e-05 1.6324044e-05 -396.88811 0 93700 -396.88811 -396.88811 7.767929e-07 -2.0152491e-07 2.3854279e-06 1.4647573e-07 -396.88811 0 93800 -396.88811 -396.88811 4.2979796e-09 -1.0565765e-08 3.0055795e-08 -6.5960902e-09 -396.88811 0 93829 -396.88811 -396.88811 2.5298046e-09 1.1090493e-08 -3.3450477e-09 -1.5603143e-10 -396.88811 0 Loop time of 1.31141 on 1 procs for 775 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.887924243 -396.888113078 -396.888113078 Force two-norm initial, final = 0.636724 1.2156e-11 Force max component initial, final = 0.470438 9.66998e-12 Final line search alpha, max atom move = 1 9.66998e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1485 | 1.1485 | 1.1485 | 0.0 | 87.58 Neigh | 0.0038362 | 0.0038362 | 0.0038362 | 0.0 | 0.29 Comm | 0.06839 | 0.06839 | 0.06839 | 0.0 | 5.21 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.07 Other | | 0.08967 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 93829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93829 -396.85607 -396.85607 95.919026 605.42927 -428.31316 110.64098 -396.85607 0 93900 -396.85628 -396.85628 0.19617186 0.55687849 0.14724479 -0.11560769 -396.85628 0 94000 -396.85628 -396.85628 0.53764719 0.32079607 0.90375193 0.38839356 -396.85628 0 94100 -396.85628 -396.85628 0.22168083 0.93051198 -0.47461894 0.20914945 -396.85628 0 94200 -396.85628 -396.85628 0.20813468 0.1732612 0.23346791 0.21767492 -396.85628 0 94300 -396.85628 -396.85628 0.001887585 0.0030569274 0.0020570511 0.00054877633 -396.85628 0 94360 -396.85628 -396.85628 0.00032434952 0.001449478 -0.0032171504 0.002740721 -396.85628 0 Loop time of 1.1677 on 1 procs for 531 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.856068639 -396.856281128 -396.856281128 Force two-norm initial, final = 0.654193 4.00371e-06 Force max component initial, final = 0.528102 2.80752e-06 Final line search alpha, max atom move = 1 2.80752e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96588 | 0.96588 | 0.96588 | 0.0 | 82.72 Neigh | 0.014345 | 0.014345 | 0.014345 | 0.0 | 1.23 Comm | 0.029276 | 0.029276 | 0.029276 | 0.0 | 2.51 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.06 Other | | 0.1574 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 94360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94360 -396.7953 -396.7953 161.52323 583.53896 -364.547 265.57774 -396.7953 0 94400 -396.79561 -396.79561 -1.1061585 -3.7580966 -19.42896 19.868581 -396.79561 0 94500 -396.79562 -396.79562 -0.30621014 0.5737299 -0.94234207 -0.55001824 -396.79562 0 94600 -396.79562 -396.79562 -0.7813391 -1.4879962 -1.3299712 0.47395004 -396.79562 0 94700 -396.79562 -396.79562 -0.045323 0.012657199 -0.037243767 -0.11138243 -396.79562 0 94800 -396.79562 -396.79562 -7.6903362e-06 0.00046766572 8.0952582e-05 -0.00057168931 -396.79562 0 94900 -396.79562 -396.79562 -5.6359506e-08 -6.1858283e-08 -5.0823579e-09 -1.0213788e-07 -396.79562 0 94999 -396.79562 -396.79562 -2.4921971e-08 -1.1841135e-08 -1.0093046e-08 -5.2831731e-08 -396.79562 0 Loop time of 1.28642 on 1 procs for 639 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.795299762 -396.795621131 -396.795621131 Force two-norm initial, final = 0.644583 4.84665e-11 Force max component initial, final = 0.509041 4.60879e-11 Final line search alpha, max atom move = 1 4.60879e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0544 | 1.0544 | 1.0544 | 0.0 | 81.96 Neigh | 0.067399 | 0.067399 | 0.067399 | 0.0 | 5.24 Comm | 0.034442 | 0.034442 | 0.034442 | 0.0 | 2.68 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.05 Other | | 0.1295 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94999 -396.70423 -396.70423 203.81305 459.63961 -299.3445 451.14405 -396.70423 0 95000 -396.70434 -396.70434 -240.44343 -120.49736 -390.5957 -210.23725 -396.70434 0 95100 -396.70499 -396.70499 -1.9783015 -3.00362 3.2487217 -6.1800061 -396.70499 0 95200 -396.705 -396.705 -0.88862347 -0.55766929 0.77548354 -2.8836847 -396.705 0 95300 -396.705 -396.705 -0.065873119 0.16208205 -0.35127399 -0.008427417 -396.705 0 95400 -396.705 -396.705 0.00070209457 -0.013260096 0.0076069525 0.0077594273 -396.705 0 95500 -396.705 -396.705 0.00044865659 0.0003591855 0.0002382944 0.00074848986 -396.705 0 95600 -396.705 -396.705 6.9018373e-05 6.4964791e-05 7.8826082e-05 6.3264247e-05 -396.705 0 95700 -396.705 -396.705 8.9481598e-08 -9.2210841e-08 3.5711619e-07 3.5394442e-09 -396.705 0 95787 -396.705 -396.705 -5.4860646e-10 -1.2081486e-09 -4.3191735e-09 3.8815028e-09 -396.705 0 Loop time of 1.10764 on 1 procs for 788 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.704233213 -396.704998025 -396.704998025 Force two-norm initial, final = 0.626113 5.66033e-12 Force max component initial, final = 0.401004 3.76986e-12 Final line search alpha, max atom move = 1 3.76986e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88155 | 0.88155 | 0.88155 | 0.0 | 79.59 Neigh | 0.019084 | 0.019084 | 0.019084 | 0.0 | 1.72 Comm | 0.039689 | 0.039689 | 0.039689 | 0.0 | 3.58 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.07 Other | | 0.1664 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95787 -396.58494 -396.58494 216.23838 240.58028 -238.58194 646.7168 -396.58494 0 95800 -396.5864 -396.5864 32.919735 12.857597 40.726541 45.175065 -396.5864 0 95900 -396.58676 -396.58676 -4.0300882 -6.8406809 -0.80899273 -4.4405909 -396.58676 0 96000 -396.58678 -396.58678 -0.84313195 -0.56204968 -0.99388697 -0.97345921 -396.58678 0 96100 -396.58678 -396.58678 -0.10982893 -0.25175044 0.0095615327 -0.087297892 -396.58678 0 96200 -396.58678 -396.58678 -0.00026440861 -0.00022651041 -0.00046947444 -9.7240996e-05 -396.58678 0 96300 -396.58678 -396.58678 -4.1541102e-08 6.6705733e-07 -2.1932144e-06 1.4015338e-06 -396.58678 0 96400 -396.58678 -396.58678 -3.4269417e-07 -4.2387224e-07 -2.9377755e-07 -3.1043273e-07 -396.58678 0 96500 -396.58678 -396.58678 -9.6234643e-10 -1.9027775e-08 2.3681812e-08 -7.541076e-09 -396.58678 0 96507 -396.58678 -396.58678 2.889491e-09 1.9197117e-09 2.6738821e-09 4.0748792e-09 -396.58678 0 Loop time of 0.754477 on 1 procs for 720 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.584943596 -396.586776099 -396.586776099 Force two-norm initial, final = 0.654494 5.58228e-12 Force max component initial, final = 0.564299 3.55513e-12 Final line search alpha, max atom move = 1 3.55513e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61872 | 0.61872 | 0.61872 | 0.0 | 82.01 Neigh | 0.046822 | 0.046822 | 0.046822 | 0.0 | 6.21 Comm | 0.022635 | 0.022635 | 0.022635 | 0.0 | 3.00 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.09 Other | | 0.06543 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96507 -396.44388 -396.44388 194.64776 -25.862545 -194.033 803.83884 -396.44388 0 96600 -396.44738 -396.44738 -0.88546974 3.2507021 0.91387052 -6.8209818 -396.44738 0 96700 -396.44738 -396.44738 -3.4328634 -4.8702795 -1.5500506 -3.87826 -396.44738 0 96800 -396.44738 -396.44738 0.39617695 -0.12829811 0.5423015 0.77452746 -396.44738 0 96900 -396.44738 -396.44738 -0.0041022112 -0.10830232 -0.038116283 0.13411197 -396.44738 0 97000 -396.44738 -396.44738 0.074612242 0.086206138 0.065782097 0.07184849 -396.44738 0 97100 -396.44738 -396.44738 0.00055336598 0.0010058956 -0.00015877187 0.00081297424 -396.44738 0 97200 -396.44738 -396.44738 4.8986855e-06 5.953463e-06 -1.3587643e-05 2.2330237e-05 -396.44738 0 97222 -396.44738 -396.44738 3.9518624e-06 8.7468905e-06 -1.649061e-06 4.7577577e-06 -396.44738 0 Loop time of 1.23178 on 1 procs for 715 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.443878711 -396.447384971 -396.447384971 Force two-norm initial, final = 0.74958 8.8736e-09 Force max component initial, final = 0.70153 7.63644e-09 Final line search alpha, max atom move = 1 7.63644e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0491 | 1.0491 | 1.0491 | 0.0 | 85.17 Neigh | 0.033213 | 0.033213 | 0.033213 | 0.0 | 2.70 Comm | 0.03534 | 0.03534 | 0.03534 | 0.0 | 2.87 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.06 Other | | 0.1133 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 61 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 : 97222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97222 -396.29148 -396.29148 187.89663 -230.52287 -135.89298 930.10575 -396.29148 0 97300 -396.29704 -396.29704 -6.6247235 18.902551 -17.020832 -21.755889 -396.29704 0 97400 -396.29713 -396.29713 -1.6580901 -2.7124455 0.71364708 -2.9754719 -396.29713 0 97500 -396.29713 -396.29713 -0.18754735 0.32681843 -0.73150448 -0.157956 -396.29713 0 97600 -396.29713 -396.29713 -0.016506446 -0.018497971 -0.018115908 -0.012905459 -396.29713 0 97700 -396.29713 -396.29713 7.3808982e-09 -1.1353238e-05 3.3601143e-06 8.0152664e-06 -396.29713 0 97800 -396.29713 -396.29713 -3.2930788e-09 7.1437865e-10 7.5066398e-08 -8.5660013e-08 -396.29713 0 97865 -396.29713 -396.29713 1.0448847e-08 2.9474871e-08 -2.0958174e-08 2.2829844e-08 -396.29713 0 Loop time of 1.37299 on 1 procs for 643 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.291479233 -396.297134308 -396.297134308 Force two-norm initial, final = 0.880131 3.75323e-11 Force max component initial, final = 0.811923 2.57454e-11 Final line search alpha, max atom move = 1 2.57454e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1822 | 1.1822 | 1.1822 | 0.0 | 86.11 Neigh | 0.083606 | 0.083606 | 0.083606 | 0.0 | 6.09 Comm | 0.036981 | 0.036981 | 0.036981 | 0.0 | 2.69 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.05 Other | | 0.06939 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97865 -396.13853 -396.13853 155.14577 -340.22453 -86.079967 891.7418 -396.13853 0 97900 -396.14385 -396.14385 -7.8352259 -11.636267 -19.92443 8.0550199 -396.14385 0 98000 -396.14426 -396.14426 3.8024542 10.972997 -1.9492681 2.3836337 -396.14426 0 98100 -396.14426 -396.14426 2.6045478 5.6953981 -1.2606504 3.3788956 -396.14426 0 98200 -396.14426 -396.14426 1.2652059 3.5542269 0.13615292 0.10523796 -396.14426 0 98300 -396.14426 -396.14426 0.021799849 0.094662168 -0.075716317 0.046453696 -396.14426 0 98400 -396.14426 -396.14426 0.0024167689 0.01090958 0.0022638406 -0.0059231137 -396.14426 0 98403 -396.14426 -396.14426 0.028161415 0.013551491 0.058126392 0.012806361 -396.14426 0 Loop time of 1.11242 on 1 procs for 538 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.13853334 -396.144259266 -396.144259266 Force two-norm initial, final = 0.872742 5.49059e-05 Force max component initial, final = 0.778684 5.07686e-05 Final line search alpha, max atom move = 1 5.07686e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94587 | 0.94587 | 0.94587 | 0.0 | 85.03 Neigh | 0.057585 | 0.057585 | 0.057585 | 0.0 | 5.18 Comm | 0.016735 | 0.016735 | 0.016735 | 0.0 | 1.50 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.05 Other | | 0.09156 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 57 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98403 -395.98881 -395.98881 135.04748 -349.09433 -46.198526 800.43531 -395.98881 0 98500 -395.99387 -395.99387 9.6266787 11.251396 3.5535114 14.075128 -395.99387 0 98600 -395.99388 -395.99388 1.0856573 0.76314082 3.5551606 -1.0613295 -395.99388 0 98700 -395.99388 -395.99388 -0.85572331 0.020552825 -2.558159 -0.029563744 -395.99388 0 98800 -395.99388 -395.99388 0.067307504 -0.58927735 0.31379933 0.47740053 -395.99388 0 98850 -395.99388 -395.99388 -0.00041915914 0.0066265096 -0.0085572336 0.00067324658 -395.99388 0 Loop time of 0.805211 on 1 procs for 447 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.988809804 -395.993884667 -395.993884667 Force two-norm initial, final = 0.79904 1.39456e-05 Force max component initial, final = 0.69918 7.47619e-06 Final line search alpha, max atom move = 1 7.47619e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63556 | 0.63556 | 0.63556 | 0.0 | 78.93 Neigh | 0.11275 | 0.11275 | 0.11275 | 0.0 | 14.00 Comm | 0.014983 | 0.014983 | 0.014983 | 0.0 | 1.86 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.06 Other | | 0.04138 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98850 -395.84689 -395.84689 117.99203 -314.93167 -38.527296 707.43505 -395.84689 0 98900 -395.85102 -395.85102 76.943709 112.83615 109.16399 8.8309861 -395.85102 0 99000 -395.85118 -395.85118 0.81020458 0.91568629 0.72571371 0.78921374 -395.85118 0 99100 -395.85118 -395.85118 0.0062806191 1.5152183 -0.2552538 -1.2411227 -395.85118 0 99140 -395.85118 -395.85118 -0.00064115612 0.024007077 -0.0066017438 -0.019328802 -395.85118 0 Loop time of 0.318804 on 1 procs for 290 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.846885268 -395.851183226 -395.851183226 Force two-norm initial, final = 0.71101 5.72912e-05 Force max component initial, final = 0.618141 2.09891e-05 Final line search alpha, max atom move = 1 2.09891e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24986 | 0.24986 | 0.24986 | 0.0 | 78.37 Neigh | 0.032188 | 0.032188 | 0.032188 | 0.0 | 10.10 Comm | 0.01035 | 0.01035 | 0.01035 | 0.0 | 3.25 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.02 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.09 Other | | 0.02607 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99140 -395.71777 -395.71777 103.00519 -272.77891 -47.184808 628.9793 -395.71777 0 99200 -395.72126 -395.72126 -19.258257 -16.56584 -31.392357 -9.8165733 -395.72126 0 99300 -395.72132 -395.72132 1.2336731 2.1265622 0.057275239 1.5171819 -395.72132 0 99400 -395.72132 -395.72132 -0.43621914 1.4351193 -0.90048346 -1.8432932 -395.72132 0 99500 -395.72132 -395.72132 -0.83264204 -1.6215329 -1.0569431 0.18054989 -395.72132 0 99600 -395.72132 -395.72132 2.219461e-05 -5.0037651e-06 -0.00050838787 0.00057997547 -395.72132 0 99700 -395.72132 -395.72132 -4.993925e-06 -4.3959681e-06 -5.7076114e-06 -4.8781954e-06 -395.72132 0 99800 -395.72132 -395.72132 -8.0123532e-09 6.8939121e-08 -4.9679331e-08 -4.329685e-08 -395.72132 0 99900 -395.72132 -395.72132 2.7814592e-09 2.8435637e-09 1.6804326e-08 -1.1303512e-08 -395.72132 0 99948 -395.72132 -395.72132 2.8328291e-10 6.0272847e-10 1.1471933e-09 -9.0007303e-10 -395.72132 0 Loop time of 1.05043 on 1 procs for 808 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.717769953 -395.721319659 -395.721319659 Force two-norm initial, final = 0.630843 2.1147e-12 Force max component initial, final = 0.549757 1.00292e-12 Final line search alpha, max atom move = 1 1.00292e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88504 | 0.88504 | 0.88504 | 0.0 | 84.26 Neigh | 0.039315 | 0.039315 | 0.039315 | 0.0 | 3.74 Comm | 0.033144 | 0.033144 | 0.033144 | 0.0 | 3.16 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.08 Other | | 0.0919 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99948 -395.60637 -395.60637 81.979242 -247.646 -68.279221 561.86294 -395.60637 0 100000 -395.60911 -395.60911 2.7506746 -3.6384783 8.8374446 3.0530575 -395.60911 0 100100 -395.60917 -395.60917 -0.96381355 0.567551 -1.3682987 -2.0906929 -395.60917 0 100200 -395.60917 -395.60917 -0.69370987 -0.48753724 -0.070457987 -1.5231344 -395.60917 0 100300 -395.60917 -395.60917 -0.1407592 0.13225255 0.041571761 -0.5961019 -395.60917 0 100400 -395.60917 -395.60917 -0.022773055 -0.12919486 -0.19938143 0.26025713 -395.60917 0 100500 -395.60917 -395.60917 -0.0001129098 -8.8666421e-05 -0.00016244615 -8.7616832e-05 -395.60917 0 100600 -395.60917 -395.60917 -2.2265898e-05 -2.847707e-05 -2.5307648e-05 -1.3012975e-05 -395.60917 0 100627 -395.60917 -395.60917 1.3149925e-06 5.694752e-06 2.9042039e-06 -4.6539784e-06 -395.60917 0 Loop time of 0.813644 on 1 procs for 679 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 = -395.606369012 -395.609167617 -395.609167617 Force two-norm initial, final = 0.564709 7.35268e-09 Force max component initial, final = 0.491242 4.98126e-09 Final line search alpha, max atom move = 1 4.98126e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6995 | 0.6995 | 0.6995 | 0.0 | 85.97 Neigh | 0.023046 | 0.023046 | 0.023046 | 0.0 | 2.83 Comm | 0.019821 | 0.019821 | 0.019821 | 0.0 | 2.44 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.08 Other | | 0.07046 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100627 -395.51639 -395.51639 34.128641 -275.39869 -103.56935 481.35397 -395.51639 0 100700 -395.51824 -395.51824 -16.104412 -46.682435 3.0117824 -4.6425831 -395.51824 0 100800 -395.51831 -395.51831 -0.11603154 0.89600373 -0.46634566 -0.77775268 -395.51831 0 100900 -395.51831 -395.51831 -0.34733543 -1.899598 0.021815697 0.83577602 -395.51831 0 101000 -395.51831 -395.51831 -0.65669503 -0.83936068 -0.36556312 -0.7651613 -395.51831 0 101100 -395.51831 -395.51831 0.00090866949 0.004494567 -0.0011133793 -0.00065517927 -395.51831 0 101200 -395.51831 -395.51831 -0.00014878542 -0.00012298223 -0.00016842219 -0.00015495185 -395.51831 0 101300 -395.51831 -395.51831 6.4180516e-07 3.7633693e-07 2.7785749e-07 1.2712211e-06 -395.51831 0 101320 -395.51831 -395.51831 -6.1762881e-07 -3.6950067e-07 2.6125781e-07 -1.7446436e-06 -395.51831 0 Loop time of 0.981187 on 1 procs for 693 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 = -395.516389088 -395.518307265 -395.518307265 Force two-norm initial, final = 0.509842 1.75748e-09 Force max component initial, final = 0.420973 1.52556e-09 Final line search alpha, max atom move = 1 1.52556e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8211 | 0.8211 | 0.8211 | 0.0 | 83.68 Neigh | 0.065141 | 0.065141 | 0.065141 | 0.0 | 6.64 Comm | 0.020799 | 0.020799 | 0.020799 | 0.0 | 2.12 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.07 Other | | 0.07332 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101320 -395.44862 -395.44862 -58.92187 -401.31248 -132.34585 356.89272 -395.44862 0 101400 -395.44955 -395.44955 -0.33520315 3.9842576 -9.7837959 4.7939288 -395.44955 0 101500 -395.44957 -395.44957 1.5304374 3.8968137 0.095563008 0.59893548 -395.44957 0 101600 -395.44957 -395.44957 1.191147 1.1767704 2.6299107 -0.23324003 -395.44957 0 101700 -395.44957 -395.44957 -0.93741614 -1.636831 -0.69691874 -0.47849867 -395.44957 0 101800 -395.44957 -395.44957 -1.4225899 -0.42692238 -2.8200901 -1.0207573 -395.44957 0 101900 -395.44957 -395.44957 -0.33291596 -0.35817656 -0.79888937 0.15831804 -395.44957 0 102000 -395.44957 -395.44957 -0.28641675 -0.69754873 -0.26156711 0.099865594 -395.44957 0 102100 -395.44957 -395.44957 -0.0042808808 -0.0042939664 -0.0060679082 -0.002480768 -395.44957 0 102200 -395.44957 -395.44957 -5.2643471e-05 -0.00026748401 3.2900442e-05 7.6653157e-05 -395.44957 0 102300 -395.44957 -395.44957 -3.7330654e-06 2.8990425e-05 -5.9750933e-05 1.9561312e-05 -395.44957 0 102400 -395.44957 -395.44957 -4.4333671e-07 3.0441193e-06 3.0811208e-06 -7.4552502e-06 -395.44957 0 102454 -395.44957 -395.44957 1.683049e-07 7.3027172e-07 1.96097e-07 -4.21454e-07 -395.44957 0 Loop time of 1.52658 on 1 procs for 1134 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 = -395.448618218 -395.449572696 -395.449572696 Force two-norm initial, final = 0.490836 7.61337e-10 Force max component initial, final = 0.351052 6.39026e-10 Final line search alpha, max atom move = 1 6.39026e-10 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3001 | 1.3001 | 1.3001 | 0.0 | 85.17 Neigh | 0.032488 | 0.032488 | 0.032488 | 0.0 | 2.13 Comm | 0.043413 | 0.043413 | 0.043413 | 0.0 | 2.84 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.08 Other | | 0.1492 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102454 -395.40149 -395.40149 -121.5979 -468.55672 -121.25268 225.01568 -395.40149 0 102500 -395.40182 -395.40182 -9.9550191 -17.331883 5.288835 -17.82201 -395.40182 0 102600 -395.40184 -395.40184 -2.5967037 -0.79333564 -4.1097254 -2.8870501 -395.40184 0 102700 -395.40184 -395.40184 -1.357221 -0.49884988 -2.2824421 -1.2903711 -395.40184 0 102800 -395.40184 -395.40184 0.052295019 -0.048863243 -0.14388156 0.34962986 -395.40184 0 102900 -395.40184 -395.40184 -0.00068242174 -0.0053270186 8.0732483e-05 0.0031990209 -395.40184 0 103000 -395.40184 -395.40184 -5.591013e-05 -0.00028861686 0.00035466964 -0.00023378317 -395.40184 0 103100 -395.40184 -395.40184 1.7958913e-06 5.0362827e-06 -5.7676234e-07 9.2815343e-07 -395.40184 0 103200 -395.40184 -395.40184 -3.1916031e-08 -2.3901133e-08 -4.1283668e-08 -3.0563292e-08 -395.40184 0 103300 -395.40184 -395.40184 -1.4840361e-10 -1.6837007e-10 2.0036725e-09 -2.2805132e-09 -395.40184 0 103301 -395.40184 -395.40184 -1.5296203e-08 -1.3724088e-08 -1.9786246e-08 -1.2378274e-08 -395.40184 0 Loop time of 0.913399 on 1 procs for 847 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.401489853 -395.401841102 -395.401841102 Force two-norm initial, final = 0.468812 2.38316e-11 Force max component initial, final = 0.409919 1.73097e-11 Final line search alpha, max atom move = 1 1.73097e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7837 | 0.7837 | 0.7837 | 0.0 | 85.80 Neigh | 0.017846 | 0.017846 | 0.017846 | 0.0 | 1.95 Comm | 0.026698 | 0.026698 | 0.026698 | 0.0 | 2.92 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.10 Other | | 0.08405 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103301 -395.37563 -395.37563 -87.175641 -308.93332 -75.909538 123.31593 -395.37563 0 103400 -395.37573 -395.37573 -0.35742894 -2.5192871 1.4926148 -0.045614507 -395.37573 0 103500 -395.37573 -395.37573 -1.1026972 -4.2412633 1.2470923 -0.31392065 -395.37573 0 103600 -395.37574 -395.37574 -0.22197382 -0.60953616 0.31399562 -0.3703809 -395.37574 0 103700 -395.37574 -395.37574 0.37296717 0.51798794 0.18938569 0.41152788 -395.37574 0 103800 -395.37574 -395.37574 -0.0014463282 -0.0061079853 0.013996914 -0.012227913 -395.37574 0 103900 -395.37574 -395.37574 0.0001062027 0.00096685213 -0.00022700182 -0.00042124222 -395.37574 0 104000 -395.37574 -395.37574 1.1192535e-05 1.7506568e-05 6.9136305e-06 9.1574071e-06 -395.37574 0 104085 -395.37574 -395.37574 -1.091976e-07 -1.2297979e-07 -5.5195678e-08 -1.4941734e-07 -395.37574 0 Loop time of 1.13575 on 1 procs for 784 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.375632226 -395.375735475 -395.375735475 Force two-norm initial, final = 0.299103 1.77392e-10 Force max component initial, final = 0.270272 1.30699e-10 Final line search alpha, max atom move = 1 1.30699e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9868 | 0.9868 | 0.9868 | 0.0 | 86.89 Neigh | 0.028372 | 0.028372 | 0.028372 | 0.0 | 2.50 Comm | 0.025342 | 0.025342 | 0.025342 | 0.0 | 2.23 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.07 Other | | 0.09423 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 104085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104085 -395.37272 -395.37272 -7.7259224 -32.545694 -11.039353 20.40728 -395.37272 0 104100 -395.37273 -395.37273 6.5914677 9.2915752 20.594798 -10.11197 -395.37273 0 104200 -395.37274 -395.37274 -2.6716794 -1.9762663 -1.179955 -4.8588169 -395.37274 0 104300 -395.37274 -395.37274 -0.60722791 -0.29328768 0.0080208572 -1.5364169 -395.37274 0 104400 -395.37274 -395.37274 -0.071196503 -0.014109786 -0.27010612 0.070626398 -395.37274 0 104500 -395.37274 -395.37274 -0.00062285345 -0.00058132151 -0.0030793333 0.0017920944 -395.37274 0 104572 -395.37274 -395.37274 -4.7635355e-05 -6.105939e-05 -5.4201018e-05 -2.7645658e-05 -395.37274 0 Loop time of 0.732137 on 1 procs for 487 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 = -395.372724577 -395.372737359 -395.372737359 Force two-norm initial, final = 0.0356026 7.64976e-08 Force max component initial, final = 0.0284724 5.34184e-08 Final line search alpha, max atom move = 1 5.34184e-08 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62987 | 0.62987 | 0.62987 | 0.0 | 86.03 Neigh | 0.0062592 | 0.0062592 | 0.0062592 | 0.0 | 0.85 Comm | 0.015425 | 0.015425 | 0.015425 | 0.0 | 2.11 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.08 Other | | 0.07989 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 104572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104572 -395.39327 -395.39327 68.880132 250.75768 56.473922 -100.59121 -395.39327 0 104600 -395.39333 -395.39333 3.2560022 5.0718824 4.3258214 0.37030278 -395.39333 0 104700 -395.39334 -395.39334 4.7240385 4.0844329 2.6538836 7.433799 -395.39334 0 104800 -395.39334 -395.39334 1.1403934 2.2238497 0.049507009 1.1478234 -395.39334 0 104900 -395.39334 -395.39334 0.86788719 2.2282224 0.24138987 0.13404927 -395.39334 0 105000 -395.39334 -395.39334 0.36952712 0.63429605 -0.43492825 0.90921355 -395.39334 0 105100 -395.39334 -395.39334 0.18351723 0.083742794 0.68944743 -0.22263854 -395.39334 0 105200 -395.39334 -395.39334 0.078496283 -0.15591844 0.27320768 0.11819961 -395.39334 0 105300 -395.39334 -395.39334 -0.073017648 -0.075238456 -0.044643223 -0.099171264 -395.39334 0 105400 -395.39334 -395.39334 0.0036874999 0.0023442186 0.0037770025 0.0049412787 -395.39334 0 105500 -395.39334 -395.39334 -0.0010863221 -0.0020715632 0.0017925652 -0.0029799683 -395.39334 0 105600 -395.39334 -395.39334 0.00011670999 -7.6655503e-05 0.00020638155 0.00022040393 -395.39334 0 105700 -395.39334 -395.39334 1.820958e-09 1.1422771e-07 7.591328e-08 -1.8467811e-07 -395.39334 0 105792 -395.39334 -395.39334 -1.9511264e-08 8.0551416e-08 -6.9991965e-09 -1.3208601e-07 -395.39334 0 Loop time of 1.56935 on 1 procs for 1220 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 = -395.393266571 -395.393341752 -395.393341752 Force two-norm initial, final = 0.242003 1.35889e-10 Force max component initial, final = 0.219374 1.15569e-10 Final line search alpha, max atom move = 1 1.15569e-10 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3605 | 1.3605 | 1.3605 | 0.0 | 86.69 Neigh | 0.01018 | 0.01018 | 0.01018 | 0.0 | 0.65 Comm | 0.054374 | 0.054374 | 0.054374 | 0.0 | 3.46 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.02 Modify | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.09 Other | | 0.1427 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 105792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105792 -395.4366 -395.4366 96.881249 435.49279 109.63654 -254.48559 -395.4366 0 105800 -395.43682 -395.43682 -54.688862 -55.552228 -82.143111 -26.371247 -395.43682 0 105900 -395.43696 -395.43696 7.9791249 7.9758118 13.91046 2.0511027 -395.43696 0 106000 -395.43697 -395.43697 1.1535646 0.039091148 2.081903 1.3396995 -395.43697 0 106100 -395.43697 -395.43697 1.0369751 0.12539142 2.6132305 0.37230327 -395.43697 0 106200 -395.43697 -395.43697 0.55515548 0.88036612 2.0617625 -1.2766622 -395.43697 0 106300 -395.43697 -395.43697 -0.048780131 -0.051256934 -0.057866463 -0.037216997 -395.43697 0 106400 -395.43697 -395.43697 -0.0010016699 -0.00037826278 -0.0015944522 -0.0010322947 -395.43697 0 106500 -395.43697 -395.43697 -8.109711e-09 -2.0544399e-07 3.8363962e-07 -2.0252476e-07 -395.43697 0 106600 -395.43697 -395.43697 5.0944001e-08 1.0163117e-07 -3.335573e-08 8.4556567e-08 -395.43697 0 106676 -395.43697 -395.43697 -7.1137112e-10 -2.2110275e-09 4.1123163e-09 -4.0354022e-09 -395.43697 0 Loop time of 1.10261 on 1 procs for 884 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 = -395.436604594 -395.436970581 -395.436970581 Force two-norm initial, final = 0.453306 7.23768e-12 Force max component initial, final = 0.380994 3.59769e-12 Final line search alpha, max atom move = 1 3.59769e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95231 | 0.95231 | 0.95231 | 0.0 | 86.37 Neigh | 0.027364 | 0.027364 | 0.027364 | 0.0 | 2.48 Comm | 0.029451 | 0.029451 | 0.029451 | 0.0 | 2.67 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.09 Other | | 0.09227 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106676 -395.50246 -395.50246 26.913531 405.48611 134.29843 -459.04395 -395.50246 0 106700 -395.50343 -395.50343 -38.713615 -72.163294 49.416919 -93.39447 -395.50343 0 106800 -395.50359 -395.50359 -8.9215956 -18.920444 -4.7482576 -3.096085 -395.50359 0 106900 -395.50359 -395.50359 -0.55746638 -1.2714601 -4.330595 3.9296559 -395.50359 0 107000 -395.50359 -395.50359 -1.1564293 -0.34950347 -1.4790104 -1.6407741 -395.50359 0 107100 -395.50359 -395.50359 0.20588874 0.32654469 0.10377223 0.18734928 -395.50359 0 107200 -395.50359 -395.50359 0.024281548 0.0019356368 0.044920601 0.025988406 -395.50359 0 107300 -395.50359 -395.50359 0.00082054615 0.0040037757 -0.0022668484 0.00072471113 -395.50359 0 107400 -395.50359 -395.50359 0.0001343916 0.00014482164 0.00012005893 0.00013829422 -395.50359 0 107500 -395.50359 -395.50359 -1.8774303e-08 1.1205974e-07 -1.1599972e-07 -5.2382923e-08 -395.50359 0 107559 -395.50359 -395.50359 3.0658554e-08 4.8962043e-08 6.037788e-09 3.6975832e-08 -395.50359 0 Loop time of 0.991401 on 1 procs for 883 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.50246282 -395.503591923 -395.503591923 Force two-norm initial, final = 0.554348 5.41065e-11 Force max component initial, final = 0.401592 4.28192e-11 Final line search alpha, max atom move = 1 4.28192e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84665 | 0.84665 | 0.84665 | 0.0 | 85.40 Neigh | 0.027339 | 0.027339 | 0.027339 | 0.0 | 2.76 Comm | 0.028283 | 0.028283 | 0.028283 | 0.0 | 2.85 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.11 Other | | 0.08788 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107559 -395.59296 -395.59296 -104.07216 236.43154 121.86036 -670.50838 -395.59296 0 107600 -395.59521 -395.59521 -8.7368099 -66.516725 57.235856 -16.929561 -395.59521 0 107700 -395.59538 -395.59538 -1.8372325 -4.884253 0.92811195 -1.5555565 -395.59538 0 107800 -395.59539 -395.59539 0.38716827 0.71194969 0.75736874 -0.30781362 -395.59539 0 107900 -395.59539 -395.59539 0.40138286 0.42280598 0.52676613 0.25457646 -395.59539 0 108000 -395.59539 -395.59539 -0.019313091 -0.03165772 -0.014758723 -0.01152283 -395.59539 0 108100 -395.59539 -395.59539 -0.0016660729 -0.0042390644 0.0034427479 -0.0042019023 -395.59539 0 108200 -395.59539 -395.59539 -6.3725514e-05 -0.00045576264 -0.00019566769 0.00046025379 -395.59539 0 108300 -395.59539 -395.59539 1.9618432e-07 1.4701013e-05 1.0888399e-05 -2.500086e-05 -395.59539 0 108400 -395.59539 -395.59539 -2.3468978e-08 2.4271971e-08 -1.1359408e-08 -8.3319497e-08 -395.59539 0 108443 -395.59539 -395.59539 3.9587371e-08 3.9212318e-09 3.9262794e-08 7.5578087e-08 -395.59539 0 Loop time of 1.10264 on 1 procs for 884 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.592956541 -395.595390187 -395.595390187 Force two-norm initial, final = 0.644331 7.69001e-11 Force max component initial, final = 0.586517 6.6123e-11 Final line search alpha, max atom move = 1 6.6123e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92438 | 0.92438 | 0.92438 | 0.0 | 83.83 Neigh | 0.047027 | 0.047027 | 0.047027 | 0.0 | 4.26 Comm | 0.030919 | 0.030919 | 0.030919 | 0.0 | 2.80 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.09 Other | | 0.09913 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108443 -395.70936 -395.70936 -179.0425 170.38367 88.624334 -796.13551 -395.70936 0 108500 -395.71269 -395.71269 12.859407 11.893135 9.1037636 17.581324 -395.71269 0 108600 -395.71285 -395.71285 -1.2807105 -1.4580823 -1.5431928 -0.84085635 -395.71285 0 108700 -395.71285 -395.71285 0.63690759 0.39379989 0.89091878 0.6260041 -395.71285 0 108800 -395.71285 -395.71285 0.00051566849 0.022332849 -0.021357559 0.000571715 -395.71285 0 108900 -395.71285 -395.71285 6.1445757e-06 1.4890015e-05 1.8089359e-05 -1.4545646e-05 -395.71285 0 109000 -395.71285 -395.71285 5.5956579e-10 -2.2583679e-11 8.4515819e-09 -6.7503008e-09 -395.71285 0 109018 -395.71285 -395.71285 -3.2581553e-09 -1.1153336e-08 1.9929386e-09 -6.1406861e-10 -395.71285 0 Loop time of 0.831505 on 1 procs for 575 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 = -395.709360694 -395.712850997 -395.712850997 Force two-norm initial, final = 0.73641 1.71167e-11 Force max component initial, final = 0.696221 9.74929e-12 Final line search alpha, max atom move = 1 9.74929e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70162 | 0.70162 | 0.70162 | 0.0 | 84.38 Neigh | 0.033422 | 0.033422 | 0.033422 | 0.0 | 4.02 Comm | 0.03933 | 0.03933 | 0.03933 | 0.0 | 4.73 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.07 Other | | 0.0564 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109018 -395.84808 -395.84808 -192.11236 199.20553 64.916992 -840.4596 -395.84808 0 109100 -395.85206 -395.85206 -0.86196745 -4.8794041 -8.1575142 10.451016 -395.85206 0 109200 -395.85208 -395.85208 1.2287687 3.1978895 3.97952 -3.4911033 -395.85208 0 109300 -395.85208 -395.85208 -0.047442438 0.60165833 -1.5435059 0.79952028 -395.85208 0 109400 -395.85208 -395.85208 -0.055381564 -0.29987853 0.4395888 -0.30585496 -395.85208 0 109500 -395.85208 -395.85208 -0.03003231 -0.020168536 -0.04069185 -0.029236544 -395.85208 0 109600 -395.85208 -395.85208 -0.0084516614 -0.0081024528 -0.011918317 -0.0053342149 -395.85208 0 109700 -395.85208 -395.85208 -0.0014348947 -0.0039626261 0.0005644567 -0.00090651462 -395.85208 0 109800 -395.85208 -395.85208 2.929132e-06 1.0886616e-05 7.3944488e-06 -9.4936687e-06 -395.85208 0 109900 -395.85208 -395.85208 1.6646955e-08 1.2509803e-08 1.8431685e-08 1.8999377e-08 -395.85208 0 109978 -395.85208 -395.85208 6.11356e-10 1.54423e-10 8.8834763e-10 7.9129738e-10 -395.85208 0 Loop time of 1.58425 on 1 procs for 960 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.848082655 -395.852083453 -395.852083453 Force two-norm initial, final = 0.783074 1.63459e-12 Force max component initial, final = 0.734751 7.76402e-13 Final line search alpha, max atom move = 1 7.76402e-13 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3068 | 1.3068 | 1.3068 | 0.0 | 82.49 Neigh | 0.086057 | 0.086057 | 0.086057 | 0.0 | 5.43 Comm | 0.042289 | 0.042289 | 0.042289 | 0.0 | 2.67 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.07 Other | | 0.1479 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109978 -396.00201 -396.00201 -175.66831 268.27598 50.576434 -845.85734 -396.00201 0 110000 -396.00557 -396.00557 -49.46289 -110.76835 98.02183 -135.64215 -396.00557 0 110100 -396.00621 -396.00621 -3.2786568 0.68257869 -0.4062547 -10.112294 -396.00621 0 110200 -396.00624 -396.00624 7.9376505 3.5707843 12.672888 7.5692789 -396.00624 0 110300 -396.00624 -396.00624 -0.5044295 -1.7563129 0.96680143 -0.72377702 -396.00624 0 110400 -396.00624 -396.00624 -0.064494537 0.10868601 0.36011067 -0.66228029 -396.00624 0 110500 -396.00624 -396.00624 0.26150356 0.18542681 0.053784139 0.54529972 -396.00624 0 110600 -396.00624 -396.00624 -0.14787702 -0.26266784 -0.18524881 0.0042855825 -396.00624 0 110700 -396.00624 -396.00624 0.0047118424 -0.047734844 0.050145501 0.011724871 -396.00624 0 110800 -396.00624 -396.00624 0.001235875 0.0016158181 0.0028658457 -0.00077403894 -396.00624 0 110900 -396.00624 -396.00624 -3.9086753e-07 4.1552412e-05 -1.4706027e-05 -2.8018988e-05 -396.00624 0 111000 -396.00624 -396.00624 5.5809327e-08 -3.1395476e-07 1.0605495e-07 3.7532779e-07 -396.00624 0 111100 -396.00624 -396.00624 -2.9725771e-09 -1.8153461e-09 -4.6159376e-09 -2.4864476e-09 -396.00624 0 111200 -396.00624 -396.00624 1.3145932e-09 2.1041985e-09 -3.110423e-09 4.9500042e-09 -396.00624 0 111227 -396.00624 -396.00624 6.9651767e-10 1.0335293e-09 -7.0387243e-10 1.7598961e-09 -396.00624 0 Loop time of 2.02474 on 1 procs for 1249 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 = -396.002007809 -396.006240056 -396.006240056 Force two-norm initial, final = 0.806938 2.41826e-12 Force max component initial, final = 0.739257 1.53839e-12 Final line search alpha, max atom move = 1 1.53839e-12 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6765 | 1.6765 | 1.6765 | 0.0 | 82.80 Neigh | 0.072134 | 0.072134 | 0.072134 | 0.0 | 3.56 Comm | 0.060575 | 0.060575 | 0.060575 | 0.0 | 2.99 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0014789 | 0.0014789 | 0.0014789 | 0.0 | 0.07 Other | | 0.2138 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111227 -396.16292 -396.16292 -161.45874 332.88798 41.256291 -858.52048 -396.16292 0 111300 -396.16732 -396.16732 -6.4665799 -10.319758 -20.97387 11.893888 -396.16732 0 111400 -396.16741 -396.16741 -0.2802189 -0.38324378 -4.4197226 3.9623097 -396.16741 0 111500 -396.16741 -396.16741 -0.18740238 -0.17521876 -1.0203128 0.63332438 -396.16741 0 111600 -396.16741 -396.16741 -3.1034811 -3.9781684 -2.2949874 -3.0372875 -396.16741 0 111700 -396.16741 -396.16741 0.061125196 0.069165615 0.092483167 0.021726808 -396.16741 0 111800 -396.16741 -396.16741 3.3388709e-05 4.6021046e-05 4.5874724e-05 8.2703557e-06 -396.16741 0 111802 -396.16741 -396.16741 3.9133839e-05 0.00010984248 7.0334686e-05 -6.2775653e-05 -396.16741 0 Loop time of 0.670707 on 1 procs for 575 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.162920697 -396.167412241 -396.167412241 Force two-norm initial, final = 0.838179 1.51617e-07 Force max component initial, final = 0.750149 9.59286e-08 Final line search alpha, max atom move = 1 9.59286e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54178 | 0.54178 | 0.54178 | 0.0 | 80.78 Neigh | 0.040133 | 0.040133 | 0.040133 | 0.0 | 5.98 Comm | 0.020387 | 0.020387 | 0.020387 | 0.0 | 3.04 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.10 Other | | 0.06765 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111802 -396.32327 -396.32327 -177.1277 348.96256 48.255377 -928.60103 -396.32327 0 111900 -396.32832 -396.32832 17.817156 46.284468 33.149414 -25.982413 -396.32832 0 112000 -396.32834 -396.32834 4.2375571 4.8962906 6.6691669 1.1472136 -396.32834 0 112100 -396.32834 -396.32834 -0.95146937 -3.8088819 -1.5354643 2.4899381 -396.32834 0 112200 -396.32834 -396.32834 -0.013614387 -0.004709491 0.080877304 -0.11701097 -396.32834 0 112300 -396.32834 -396.32834 -0.0010036564 -0.0031586837 0.00052248328 -0.00037476868 -396.32834 0 112400 -396.32834 -396.32834 -0.00017458365 -8.8270371e-05 -0.00018998411 -0.00024549647 -396.32834 0 112500 -396.32834 -396.32834 -4.4590323e-08 -1.6468598e-06 9.3209068e-07 5.809982e-07 -396.32834 0 112600 -396.32834 -396.32834 1.7685277e-09 3.2564607e-09 -8.5719214e-09 1.0621044e-08 -396.32834 0 112682 -396.32834 -396.32834 2.9980872e-09 7.054446e-09 -1.7120605e-09 3.6518761e-09 -396.32834 0 Loop time of 1.79591 on 1 procs for 880 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.323266949 -396.328341729 -396.328341729 Force two-norm initial, final = 0.901338 7.96574e-12 Force max component initial, final = 0.811223 6.15935e-12 Final line search alpha, max atom move = 1 6.15935e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4122 | 1.4122 | 1.4122 | 0.0 | 78.63 Neigh | 0.12343 | 0.12343 | 0.12343 | 0.0 | 6.87 Comm | 0.028578 | 0.028578 | 0.028578 | 0.0 | 1.59 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.05 Other | | 0.2306 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 102 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112682 -396.47793 -396.47793 -249.84207 260.90079 65.629615 -1076.0566 -396.47793 0 112700 -396.4832 -396.4832 -38.014495 -26.427489 7.8607907 -95.476787 -396.4832 0 112800 -396.48398 -396.48398 -1.7171824 -1.9799898 -0.87301973 -2.2985376 -396.48398 0 112900 -396.48398 -396.48398 0.49025097 1.1080206 -0.96577425 1.3285066 -396.48398 0 113000 -396.48398 -396.48398 0.36933505 0.33268277 0.6742043 0.10111807 -396.48398 0 113100 -396.48398 -396.48398 -0.27671373 -0.42652575 -1.2686369 0.86502141 -396.48398 0 113200 -396.48398 -396.48398 -0.25136723 -0.12084791 -0.34006444 -0.29318934 -396.48398 0 113218 -396.48398 -396.48398 -0.012964108 -0.002274228 0.037605805 -0.074223902 -396.48398 0 Loop time of 1.11886 on 1 procs for 536 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 = -396.477928246 -396.483981547 -396.483981547 Force two-norm initial, final = 1.00254 8.27232e-05 Force max component initial, final = 0.93985 6.48487e-05 Final line search alpha, max atom move = 1 6.48487e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96489 | 0.96489 | 0.96489 | 0.0 | 86.24 Neigh | 0.070098 | 0.070098 | 0.070098 | 0.0 | 6.27 Comm | 0.022052 | 0.022052 | 0.022052 | 0.0 | 1.97 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.05 Other | | 0.06114 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 73 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113218 -396.62349 -396.62349 -317.25808 63.413915 87.002137 -1102.1903 -396.62349 0 113300 -396.62856 -396.62856 0.99162233 28.251652 -15.432489 -9.8442962 -396.62856 0 113400 -396.62862 -396.62862 -0.51820863 -1.6807613 -1.7280737 1.8542091 -396.62862 0 113500 -396.62862 -396.62862 -0.69877346 1.8703735 -3.0759354 -0.89075846 -396.62862 0 113600 -396.62862 -396.62862 -0.56531803 -0.027628889 -1.0775559 -0.59076927 -396.62862 0 113654 -396.62862 -396.62862 -0.10211221 -0.093064369 -0.13169757 -0.081574696 -396.62862 0 Loop time of 0.946494 on 1 procs for 436 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 = -396.623492287 -396.628623931 -396.628623931 Force two-norm initial, final = 0.996725 0.000188875 Force max component initial, final = 0.962432 0.000114962 Final line search alpha, max atom move = 1 0.000114962 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7422 | 0.7422 | 0.7422 | 0.0 | 78.42 Neigh | 0.11934 | 0.11934 | 0.11934 | 0.0 | 12.61 Comm | 0.015134 | 0.015134 | 0.015134 | 0.0 | 1.60 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.05 Other | | 0.06925 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113654 -396.74933 -396.74933 -322.62627 -179.91213 125.09366 -913.06032 -396.74933 0 113700 -396.75212 -396.75212 -52.468589 -33.463854 -38.330338 -85.611575 -396.75212 0 113800 -396.75222 -396.75222 0.10288413 -0.064883672 -0.44508071 0.81861678 -396.75222 0 113900 -396.75223 -396.75223 -0.028795869 -0.20096133 -0.079166505 0.19374022 -396.75223 0 113989 -396.75223 -396.75223 0.042536737 0.16178251 0.097307158 -0.13147946 -396.75223 0 Loop time of 0.720392 on 1 procs for 335 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 = -396.749325006 -396.752226085 -396.752226085 Force two-norm initial, final = 0.839808 0.00021048 Force max component initial, final = 0.797081 0.000141198 Final line search alpha, max atom move = 1 0.000141198 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55836 | 0.55836 | 0.55836 | 0.0 | 77.51 Neigh | 0.089619 | 0.089619 | 0.089619 | 0.0 | 12.44 Comm | 0.012134 | 0.012134 | 0.012134 | 0.0 | 1.68 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.05 Other | | 0.05983 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113989 -396.84631 -396.84631 -297.02064 -413.93996 177.13502 -654.25698 -396.84631 0 114000 -396.84722 -396.84722 101.60336 -14.986581 286.25798 33.538672 -396.84722 0 114100 -396.84763 -396.84763 -2.1718282 -2.3345832 -0.53762407 -3.6432772 -396.84763 0 114200 -396.84763 -396.84763 1.3439252 1.9485268 0.453075 1.6301739 -396.84763 0 114300 -396.84763 -396.84763 0.056146993 0.17991273 0.026089587 -0.03756134 -396.84763 0 114400 -396.84763 -396.84763 -0.00010821777 0.0012399201 0.00059431588 -0.0021588893 -396.84763 0 114500 -396.84763 -396.84763 2.3587877e-06 2.2724195e-06 2.4340685e-06 2.369875e-06 -396.84763 0 114598 -396.84763 -396.84763 3.6819958e-09 -1.8017599e-10 6.6012542e-09 4.6249091e-09 -396.84763 0 Loop time of 1.26836 on 1 procs for 609 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.846312305 -396.847631569 -396.847631569 Force two-norm initial, final = 0.702988 9.16667e-12 Force max component initial, final = 0.571023 5.7589e-12 Final line search alpha, max atom move = 1 5.7589e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.041 | 1.041 | 1.041 | 0.0 | 82.07 Neigh | 0.035062 | 0.035062 | 0.035062 | 0.0 | 2.76 Comm | 0.048316 | 0.048316 | 0.048316 | 0.0 | 3.81 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.05 Other | | 0.1432 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 114598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114598 -396.91196 -396.91196 -227.236 -547.43978 249.87751 -384.14573 -396.91196 0 114600 -396.9121 -396.9121 -37.960432 -59.261728 -43.195177 -11.424392 -396.9121 0 114700 -396.91244 -396.91244 11.921488 3.2679508 20.206616 12.289896 -396.91244 0 114800 -396.91244 -396.91244 0.33872563 -0.4703354 0.66888204 0.81763027 -396.91244 0 114900 -396.91244 -396.91244 0.064006157 0.059255222 0.061567514 0.071195734 -396.91244 0 115000 -396.91244 -396.91244 7.0271537e-05 6.9539723e-05 6.9806252e-05 7.1468638e-05 -396.91244 0 115100 -396.91244 -396.91244 -4.5926003e-08 -5.6647558e-08 -8.6730741e-08 5.6002893e-09 -396.91244 0 115150 -396.91244 -396.91244 1.1897298e-08 1.8090152e-08 2.0829418e-08 -3.2276773e-09 -396.91244 0 Loop time of 1.13811 on 1 procs for 552 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.911963459 -396.912444991 -396.912444991 Force two-norm initial, final = 0.625524 2.55752e-11 Force max component initial, final = 0.4777 1.81676e-11 Final line search alpha, max atom move = 1 1.81676e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96883 | 0.96883 | 0.96883 | 0.0 | 85.13 Neigh | 0.050987 | 0.050987 | 0.050987 | 0.0 | 4.48 Comm | 0.033623 | 0.033623 | 0.033623 | 0.0 | 2.95 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.05 Other | | 0.08392 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115150 -396.94843 -396.94843 -138.04621 -568.88791 318.62262 -163.87334 -396.94843 0 115200 -396.94863 -396.94863 0.43886827 0.67746064 0.85497366 -0.2158295 -396.94863 0 115300 -396.94863 -396.94863 0.26882019 0.45348073 -1.2212744 1.5742542 -396.94863 0 115400 -396.94863 -396.94863 -0.047718779 0.23702199 -0.26428769 -0.11589064 -396.94863 0 115500 -396.94863 -396.94863 -0.13336954 -0.6245203 0.20088499 0.023526699 -396.94863 0 115600 -396.94863 -396.94863 0.00014199074 -0.0018705869 -0.00039910998 0.0026956691 -396.94863 0 115700 -396.94863 -396.94863 -3.4410574e-06 -0.00019738099 9.1582117e-05 9.5475698e-05 -396.94863 0 115800 -396.94863 -396.94863 2.5416002e-07 5.4324645e-07 -1.0482006e-06 1.2674343e-06 -396.94863 0 115893 -396.94863 -396.94863 -5.4319923e-09 -1.8361614e-08 3.5052953e-09 -1.4396586e-09 -396.94863 0 Loop time of 1.50307 on 1 procs for 743 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.948426477 -396.948630493 -396.948630493 Force two-norm initial, final = 0.586906 2.32581e-11 Force max component initial, final = 0.496338 1.60244e-11 Final line search alpha, max atom move = 1 1.60244e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3374 | 1.3374 | 1.3374 | 0.0 | 88.98 Neigh | 0.026575 | 0.026575 | 0.026575 | 0.0 | 1.77 Comm | 0.051027 | 0.051027 | 0.051027 | 0.0 | 3.39 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.05 Other | | 0.0871 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 115893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115893 -396.95898 -396.95898 -37.436904 -483.72108 387.56404 -16.153677 -396.95898 0 115900 -396.95912 -396.95912 7.9319009 -9.4471594 5.8331058 27.409756 -396.95912 0 116000 -396.95913 -396.95913 1.4233563 1.393705 3.0685734 -0.19220962 -396.95913 0 116100 -396.95913 -396.95913 0.64786238 1.348868 0.02610256 0.56861663 -396.95913 0 116200 -396.95913 -396.95913 0.16960457 0.0088229397 0.02550797 0.47448281 -396.95913 0 116300 -396.95913 -396.95913 -0.068770675 0.022279 -0.035090275 -0.19350075 -396.95913 0 116348 -396.95913 -396.95913 -2.2740245e-05 -0.00085248618 -0.0034422897 0.0042265551 -396.95913 0 Loop time of 0.869916 on 1 procs for 455 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.958984892 -396.959126067 -396.959126067 Force two-norm initial, final = 0.541001 5.16159e-06 Force max component initial, final = 0.421991 3.68708e-06 Final line search alpha, max atom move = 1 3.68708e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7291 | 0.7291 | 0.7291 | 0.0 | 83.81 Neigh | 0.0013132 | 0.0013132 | 0.0013132 | 0.0 | 0.15 Comm | 0.041033 | 0.041033 | 0.041033 | 0.0 | 4.72 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.05 Other | | 0.09789 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 116348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116348 -396.93852 -396.93852 76.433751 55.816853 104.43365 69.05075 -396.93852 0 116400 -396.93853 -396.93853 0.82550313 -0.94404492 0.92138981 2.4991645 -396.93853 0 116500 -396.93853 -396.93853 0.042685177 0.31424113 0.032947377 -0.21913297 -396.93853 0 116600 -396.93853 -396.93853 -0.58985289 -0.36502747 -0.42166609 -0.98286512 -396.93853 0 116700 -396.93853 -396.93853 0.15127518 0.12595649 -0.13860792 0.46647698 -396.93853 0 116800 -396.93853 -396.93853 5.1688008e-06 -2.0840704e-06 -5.4776982e-06 2.3068171e-05 -396.93853 0 116900 -396.93853 -396.93853 6.6476643e-08 5.7459745e-08 8.397123e-08 5.7998953e-08 -396.93853 0 117000 -396.93853 -396.93853 4.7256352e-09 5.791048e-09 -1.2412959e-08 2.0798816e-08 -396.93853 0 117029 -396.93853 -396.93853 1.2310791e-09 1.6226838e-09 7.6161077e-10 1.3089426e-09 -396.93853 0 Loop time of 1.39134 on 1 procs for 681 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.938521865 -396.938532196 -396.938532196 Force two-norm initial, final = 0.119864 2.5357e-12 Force max component initial, final = 0.091104 1.41564e-12 Final line search alpha, max atom move = 1 1.41564e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1967 | 1.1967 | 1.1967 | 0.0 | 86.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05264 | 0.05264 | 0.05264 | 0.0 | 3.78 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.05 Other | | 0.1411 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 117029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117029 -396.92317 -396.92317 54.884819 -365.95068 436.89444 93.710704 -396.92317 0 117100 -396.9233 -396.9233 -3.0315301 -4.7613882 0.65364884 -4.9868508 -396.9233 0 117200 -396.9233 -396.9233 0.25325318 -0.037568686 0.38653346 0.41079477 -396.9233 0 117300 -396.9233 -396.9233 0.12211996 0.0033057491 0.31863252 0.044421592 -396.9233 0 117400 -396.9233 -396.9233 0.20338992 0.17511324 0.062766745 0.37228978 -396.9233 0 117500 -396.9233 -396.9233 0.0006782764 0.00082616488 -0.00055219384 0.0017608582 -396.9233 0 117600 -396.9233 -396.9233 5.0580332e-06 3.2218499e-06 1.3585019e-05 -1.6327692e-06 -396.9233 0 117700 -396.9233 -396.9233 3.2206938e-09 -9.2060926e-10 9.2877024e-09 1.2949882e-09 -396.9233 0 117793 -396.9233 -396.9233 -5.1771306e-09 -1.6222978e-08 4.4846489e-09 -3.7930626e-09 -396.9233 0 Loop time of 1.5663 on 1 procs for 764 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.923167108 -396.923298279 -396.923298279 Force two-norm initial, final = 0.504007 1.58007e-11 Force max component initial, final = 0.381151 1.4158e-11 Final line search alpha, max atom move = 1 1.4158e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3871 | 1.3871 | 1.3871 | 0.0 | 88.56 Neigh | 0.0081565 | 0.0081565 | 0.0081565 | 0.0 | 0.52 Comm | 0.054961 | 0.054961 | 0.054961 | 0.0 | 3.51 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.05 Other | | 0.115 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 117793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117793 -396.88416 -396.88416 143.02292 -238.75616 476.57314 191.25179 -396.88416 0 117800 -396.88429 -396.88429 -16.439762 -32.854042 29.876763 -46.342006 -396.88429 0 117900 -396.88433 -396.88433 2.040629 3.5511147 2.4290478 0.14172453 -396.88433 0 118000 -396.88433 -396.88433 0.11711603 0.72870138 0.37117731 -0.74853061 -396.88433 0 118100 -396.88433 -396.88433 0.012851197 -0.15084198 0.0089062373 0.18048933 -396.88433 0 118200 -396.88433 -396.88433 2.8177376e-05 0.0003218901 -0.00050613119 0.00026877321 -396.88433 0 118268 -396.88433 -396.88433 1.6111544e-07 -3.2490687e-06 4.8195761e-06 -1.0871611e-06 -396.88433 0 Loop time of 0.732362 on 1 procs for 475 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.88416216 -396.884329959 -396.884329959 Force two-norm initial, final = 0.494666 2.34214e-08 Force max component initial, final = 0.415782 4.55537e-09 Final line search alpha, max atom move = 1 4.55537e-09 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64577 | 0.64577 | 0.64577 | 0.0 | 88.18 Neigh | 0.023412 | 0.023412 | 0.023412 | 0.0 | 3.20 Comm | 0.014942 | 0.014942 | 0.014942 | 0.0 | 2.04 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.07 Other | | 0.0476 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118268 -396.82689 -396.82689 273.68848 -73.881758 481.30577 413.64144 -396.82689 0 118300 -396.82745 -396.82745 -21.062769 -43.300835 41.348281 -61.235752 -396.82745 0 118400 -396.82751 -396.82751 2.3383647 -2.2268523 0.37876984 8.8631765 -396.82751 0 118500 -396.82752 -396.82752 0.12086301 -0.098045437 0.46440707 -0.0037726195 -396.82752 0 118600 -396.82752 -396.82752 -0.1689671 0.21472563 -0.40294111 -0.31868581 -396.82752 0 118700 -396.82752 -396.82752 -0.027443888 -0.048210044 -0.18457975 0.15045813 -396.82752 0 118800 -396.82752 -396.82752 -0.010795822 -0.011391644 -0.015954663 -0.0050411573 -396.82752 0 118900 -396.82752 -396.82752 -2.8154658e-05 -6.7798035e-06 -2.955602e-05 -4.8128152e-05 -396.82752 0 118942 -396.82752 -396.82752 -1.304442e-05 -1.4543076e-05 -1.143992e-05 -1.3150266e-05 -396.82752 0 Loop time of 1.4031 on 1 procs for 674 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.82688512 -396.827517107 -396.827517107 Force two-norm initial, final = 0.563101 2.93115e-08 Force max component initial, final = 0.419952 1.26938e-08 Final line search alpha, max atom move = 1 1.26938e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1914 | 1.1914 | 1.1914 | 0.0 | 84.91 Neigh | 0.061746 | 0.061746 | 0.061746 | 0.0 | 4.40 Comm | 0.035945 | 0.035945 | 0.035945 | 0.0 | 2.56 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.05 Other | | 0.1132 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 68 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 : 118942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118942 -396.76498 -396.76498 373.5545 26.176653 435.36627 659.12058 -396.76498 0 119000 -396.76675 -396.76675 26.859718 20.84961 30.887768 28.841775 -396.76675 0 119100 -396.76682 -396.76682 -0.54626886 -1.2333539 0.55983817 -0.96529085 -396.76682 0 119200 -396.76682 -396.76682 -2.8297765 -2.5374805 -4.2010361 -1.750813 -396.76682 0 119300 -396.76682 -396.76682 0.19320249 0.23377582 0.15092213 0.19490951 -396.76682 0 119400 -396.76682 -396.76682 -0.099448964 -0.11215474 -0.074012216 -0.11217993 -396.76682 0 119500 -396.76682 -396.76682 0.0014021271 0.0015972013 0.0015854996 0.0010236804 -396.76682 0 119600 -396.76682 -396.76682 3.0760058e-05 0.00018604144 8.8771617e-05 -0.00018253289 -396.76682 0 119700 -396.76682 -396.76682 -3.3988868e-09 -1.8342109e-08 -1.4021848e-08 2.2167297e-08 -396.76682 0 119799 -396.76682 -396.76682 -1.0378816e-08 -2.4765961e-08 -7.388111e-09 1.0176254e-09 -396.76682 0 Loop time of 1.84969 on 1 procs for 857 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.764977031 -396.766818442 -396.766818442 Force two-norm initial, final = 0.704942 2.31003e-11 Force max component initial, final = 0.575212 2.16212e-11 Final line search alpha, max atom move = 1 2.16212e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5782 | 1.5782 | 1.5782 | 0.0 | 85.32 Neigh | 0.042638 | 0.042638 | 0.042638 | 0.0 | 2.31 Comm | 0.059392 | 0.059392 | 0.059392 | 0.0 | 3.21 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.05 Other | | 0.1683 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119799 -396.70982 -396.70982 249.24672 -184.1808 341.63365 590.2873 -396.70982 0 119800 -396.70991 -396.70991 -204.66647 -371.91082 -132.34828 -109.74029 -396.70991 0 119900 -396.71134 -396.71134 -2.0896298 0.35477042 -5.0901605 -1.5334993 -396.71134 0 120000 -396.71134 -396.71134 -0.06844965 -0.095859004 0.38718805 -0.496678 -396.71134 0 120100 -396.71134 -396.71134 -0.13578783 -0.10304103 -0.17788725 -0.12643522 -396.71134 0 120200 -396.71134 -396.71134 0.00017441853 0.0061586532 -0.0084998675 0.0028644699 -396.71134 0 120300 -396.71134 -396.71134 7.0332091e-08 4.2067135e-07 -4.3900183e-07 2.2932675e-07 -396.71134 0 120400 -396.71134 -396.71134 1.6947042e-08 8.4595074e-09 2.2298013e-08 2.0083606e-08 -396.71134 0 120500 -396.71134 -396.71134 -7.9926396e-11 -9.9896176e-09 2.2725072e-09 7.4773312e-09 -396.71134 0 120533 -396.71134 -396.71134 3.5551351e-10 -1.2473719e-09 3.3552057e-09 -1.0412932e-09 -396.71134 0 Loop time of 1.55467 on 1 procs for 734 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.709821081 -396.711344281 -396.711344281 Force two-norm initial, final = 0.630201 3.85366e-12 Force max component initial, final = 0.515288 2.92918e-12 Final line search alpha, max atom move = 1 2.92918e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.322 | 1.322 | 1.322 | 0.0 | 85.04 Neigh | 0.035294 | 0.035294 | 0.035294 | 0.0 | 2.27 Comm | 0.036239 | 0.036239 | 0.036239 | 0.0 | 2.33 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.05 Other | | 0.1601 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120533 -396.66172 -396.66172 96.986583 -378.01071 241.91938 427.05108 -396.66172 0 120600 -396.66252 -396.66252 0.65086797 10.802655 2.3605311 -11.210582 -396.66252 0 120700 -396.66253 -396.66253 4.118179 2.0216529 4.2329899 6.099894 -396.66253 0 120800 -396.66253 -396.66253 0.41440497 -0.31739912 1.3342752 0.22633883 -396.66253 0 120900 -396.66253 -396.66253 0.043275724 0.072317076 0.12232213 -0.064812038 -396.66253 0 121000 -396.66253 -396.66253 -0.00020039648 0.00092004608 -0.00014596481 -0.0013752707 -396.66253 0 121100 -396.66253 -396.66253 4.4783769e-06 2.4192566e-06 7.5823253e-06 3.4335489e-06 -396.66253 0 121200 -396.66253 -396.66253 2.2040834e-07 -1.6319046e-09 6.7405947e-08 5.9545097e-07 -396.66253 0 121256 -396.66253 -396.66253 5.6185238e-09 1.223362e-08 -4.5028286e-09 9.1247796e-09 -396.66253 0 Loop time of 1.61648 on 1 procs for 723 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.661720612 -396.662533105 -396.662533105 Force two-norm initial, final = 0.548147 1.46538e-11 Force max component initial, final = 0.372866 1.06852e-11 Final line search alpha, max atom move = 1 1.06852e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3866 | 1.3866 | 1.3866 | 0.0 | 85.78 Neigh | 0.015126 | 0.015126 | 0.015126 | 0.0 | 0.94 Comm | 0.039114 | 0.039114 | 0.039114 | 0.0 | 2.42 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.05 Other | | 0.1747 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121256 -396.6239 -396.6239 28.477843 -350.86385 149.33464 286.96274 -396.6239 0 121300 -396.62426 -396.62426 -1.7479554 -0.70801453 -3.4555432 -1.0803086 -396.62426 0 121400 -396.62427 -396.62427 0.54069036 -2.1638296 0.42219691 3.3637038 -396.62427 0 121500 -396.62427 -396.62427 -0.13646247 0.053798704 1.5139632 -1.9771493 -396.62427 0 121600 -396.62427 -396.62427 -1.0612301 -1.1848493 -1.5207627 -0.47807848 -396.62427 0 121700 -396.62427 -396.62427 0.0068017472 0.0043641949 0.0065703033 0.0094707434 -396.62427 0 121702 -396.62427 -396.62427 -0.0026806808 -0.0093146793 -0.0043743397 0.0056469767 -396.62427 0 Loop time of 1.01147 on 1 procs for 446 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 = -396.623897862 -396.624269672 -396.624269672 Force two-norm initial, final = 0.420492 1.16046e-05 Force max component initial, final = 0.306374 8.13577e-06 Final line search alpha, max atom move = 1 8.13577e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88869 | 0.88869 | 0.88869 | 0.0 | 87.86 Neigh | 0.030842 | 0.030842 | 0.030842 | 0.0 | 3.05 Comm | 0.01475 | 0.01475 | 0.01475 | 0.0 | 1.46 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.05 Other | | 0.07652 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 121702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121702 -396.60173 -396.60173 -2.8417445 -206.62033 54.044782 144.05031 -396.60173 0 121800 -396.60182 -396.60182 6.7436575 0.26246528 9.096405 10.872102 -396.60182 0 121900 -396.60182 -396.60182 -0.78790356 -0.59819193 -0.51807914 -1.2474396 -396.60182 0 122000 -396.60182 -396.60182 0.15713116 0.13214746 0.29882948 0.04041654 -396.60182 0 122100 -396.60182 -396.60182 6.4768378e-05 0.00032057853 -2.878685e-05 -9.7486544e-05 -396.60182 0 122200 -396.60182 -396.60182 -3.4232175e-07 -2.2217054e-07 -2.6179515e-07 -5.4299955e-07 -396.60182 0 122300 -396.60182 -396.60182 5.220341e-09 3.2844836e-09 8.2254392e-09 4.1511001e-09 -396.60182 0 122359 -396.60182 -396.60182 -4.9834332e-09 -8.1732035e-09 -2.2398805e-09 -4.5372157e-09 -396.60182 0 Loop time of 1.45228 on 1 procs for 657 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.601727745 -396.60182419 -396.60182419 Force two-norm initial, final = 0.226479 9.37247e-12 Force max component initial, final = 0.180429 7.13812e-12 Final line search alpha, max atom move = 1 7.13812e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2247 | 1.2247 | 1.2247 | 0.0 | 84.33 Neigh | 0.013416 | 0.013416 | 0.013416 | 0.0 | 0.92 Comm | 0.052708 | 0.052708 | 0.052708 | 0.0 | 3.63 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.05 Other | | 0.1606 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 122359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122359 -396.59842 -396.59842 -29.953354 -25.767021 -46.177245 -17.915797 -396.59842 0 122400 -396.59844 -396.59844 0.1202791 -0.34892003 0.57917699 0.13058035 -396.59844 0 122500 -396.59844 -396.59844 1.8479206 3.2649729 0.54629606 1.7324928 -396.59844 0 122600 -396.59844 -396.59844 0.67768464 0.3946733 0.64366931 0.99471132 -396.59844 0 122700 -396.59844 -396.59844 0.3081522 0.13606308 0.34344387 0.44494966 -396.59844 0 122800 -396.59844 -396.59844 0.51591663 0.55573791 0.58885174 0.40316025 -396.59844 0 122900 -396.59844 -396.59844 0.38921644 0.54938448 0.24416327 0.37410157 -396.59844 0 123000 -396.59844 -396.59844 0.026776008 -0.19932354 -0.12854034 0.40819191 -396.59844 0 123100 -396.59844 -396.59844 -0.002626192 -0.012592873 0.0052460278 -0.00053173065 -396.59844 0 123200 -396.59844 -396.59844 -0.0001552105 -0.00014863333 -0.00015465189 -0.00016234628 -396.59844 0 123224 -396.59844 -396.59844 -6.8440611e-06 4.5395359e-05 -7.3373295e-06 -5.8590212e-05 -396.59844 0 Loop time of 1.83346 on 1 procs for 865 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 = -396.598415265 -396.59843761 -396.59843761 Force two-norm initial, final = 0.0509491 7.21733e-08 Force max component initial, final = 0.0403241 5.11625e-08 Final line search alpha, max atom move = 1 5.11625e-08 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5715 | 1.5715 | 1.5715 | 0.0 | 85.71 Neigh | 0.0053415 | 0.0053415 | 0.0053415 | 0.0 | 0.29 Comm | 0.069834 | 0.069834 | 0.069834 | 0.0 | 3.81 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.05 Other | | 0.1857 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123224 -396.61375 -396.61375 -66.742959 146.31087 -148.03334 -198.5064 -396.61375 0 123300 -396.61395 -396.61395 0.27149554 -3.3795059 4.2070489 -0.013056395 -396.61395 0 123400 -396.61396 -396.61396 1.3790611 0.62458009 2.2980697 1.2145334 -396.61396 0 123500 -396.61396 -396.61396 -0.12565462 -0.21354393 -0.039502926 -0.12391701 -396.61396 0 123600 -396.61396 -396.61396 0.018366812 0.067558537 -0.030105811 0.017647708 -396.61396 0 123700 -396.61396 -396.61396 3.4775587e-07 3.2988069e-07 3.4704663e-07 3.6634029e-07 -396.61396 0 123800 -396.61396 -396.61396 -3.8508205e-07 -2.9711121e-07 -3.6238578e-07 -4.9574916e-07 -396.61396 0 123888 -396.61396 -396.61396 9.9666062e-09 1.2837294e-08 2.8964526e-09 1.4166072e-08 -396.61396 0 Loop time of 1.40936 on 1 procs for 664 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.613747513 -396.613958508 -396.613958508 Force two-norm initial, final = 0.255152 1.85168e-11 Force max component initial, final = 0.173341 1.23707e-11 Final line search alpha, max atom move = 1 1.23707e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2237 | 1.2237 | 1.2237 | 0.0 | 86.83 Neigh | 0.030832 | 0.030832 | 0.030832 | 0.0 | 2.19 Comm | 0.045012 | 0.045012 | 0.045012 | 0.0 | 3.19 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.05 Other | | 0.1089 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 123888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123888 -396.64471 -396.64471 -127.53853 249.33879 -248.36223 -383.59215 -396.64471 0 123900 -396.64525 -396.64525 4.3058544 -14.853614 -25.940581 53.711758 -396.64525 0 124000 -396.64538 -396.64538 0.44847386 1.1334039 -0.59676457 0.80878228 -396.64538 0 124100 -396.64538 -396.64538 0.55599653 0.63451064 -1.2774884 2.3109673 -396.64538 0 124200 -396.64538 -396.64538 0.732425 1.266232 0.33140529 0.59963772 -396.64538 0 124300 -396.64538 -396.64538 0.006299391 0.68855443 -0.51324893 -0.15640733 -396.64538 0 124367 -396.64538 -396.64538 -0.00060658104 0.0027737328 -0.0024873056 -0.0021061703 -396.64538 0 Loop time of 1.06732 on 1 procs for 479 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.6447141 -396.645377818 -396.645377818 Force two-norm initial, final = 0.461403 1.45616e-05 Force max component initial, final = 0.33494 4.15997e-06 Final line search alpha, max atom move = 1 4.15997e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88272 | 0.88272 | 0.88272 | 0.0 | 82.70 Neigh | 0.015862 | 0.015862 | 0.015862 | 0.0 | 1.49 Comm | 0.015756 | 0.015756 | 0.015756 | 0.0 | 1.48 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.05 Other | | 0.1524 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 124367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124367 -396.68801 -396.68801 -249.44849 173.05161 -351.58401 -569.81308 -396.68801 0 124400 -396.6892 -396.6892 -47.52598 -59.401123 -78.480592 -4.6962248 -396.6892 0 124500 -396.68939 -396.68939 13.500269 6.4722172 22.593299 11.435292 -396.68939 0 124600 -396.68941 -396.68941 -1.7448774 -2.5555232 3.8919815 -6.5710904 -396.68941 0 124700 -396.68941 -396.68941 -0.4714807 -0.37197228 -2.0868253 1.0443554 -396.68941 0 124800 -396.68941 -396.68941 0.028283983 0.09152532 -0.14159049 0.13491711 -396.68941 0 124900 -396.68941 -396.68941 0.0024885537 0.002214736 -0.0026146831 0.0078656082 -396.68941 0 125000 -396.68941 -396.68941 4.7347898e-05 -1.2269631e-05 2.5780843e-05 0.00012853248 -396.68941 0 125100 -396.68941 -396.68941 -5.4862166e-07 -2.7814427e-07 -2.686461e-07 -1.0990746e-06 -396.68941 0 125200 -396.68941 -396.68941 6.087651e-09 1.5160763e-08 3.9028247e-09 -8.0063446e-10 -396.68941 0 125204 -396.68941 -396.68941 2.0436462e-09 1.4021841e-09 1.1677996e-09 3.5609549e-09 -396.68941 0 Loop time of 1.92755 on 1 procs for 837 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.688006274 -396.689408052 -396.689408052 Force two-norm initial, final = 0.615433 8.01964e-12 Force max component initial, final = 0.497481 3.10911e-12 Final line search alpha, max atom move = 1 3.10911e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6116 | 1.6116 | 1.6116 | 0.0 | 83.61 Neigh | 0.14887 | 0.14887 | 0.14887 | 0.0 | 7.72 Comm | 0.046361 | 0.046361 | 0.046361 | 0.0 | 2.41 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.05 Other | | 0.1196 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 141 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125204 -396.7425 -396.7425 -391.16335 -13.876281 -454.59693 -705.01686 -396.7425 0 125300 -396.74456 -396.74456 4.398679 -1.8535297 0.35393417 14.695633 -396.74456 0 125400 -396.74457 -396.74457 0.15127532 0.33046698 -0.18371426 0.30707326 -396.74457 0 125500 -396.74457 -396.74457 0.25372425 0.25301993 0.13516154 0.37299129 -396.74457 0 125600 -396.74457 -396.74457 -0.045997157 0.062570021 0.12464817 -0.32520966 -396.74457 0 125622 -396.74457 -396.74457 -0.0012547051 0.012773847 -0.0081806771 -0.0083572856 -396.74457 0 Loop time of 0.894452 on 1 procs for 418 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.74250106 -396.744570495 -396.744570495 Force two-norm initial, final = 0.748187 2.22319e-05 Force max component initial, final = 0.61539 1.11456e-05 Final line search alpha, max atom move = 1 1.11456e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73701 | 0.73701 | 0.73701 | 0.0 | 82.40 Neigh | 0.04729 | 0.04729 | 0.04729 | 0.0 | 5.29 Comm | 0.070479 | 0.070479 | 0.070479 | 0.0 | 7.88 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.05 Other | | 0.03913 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125622 -396.80206 -396.80206 -322.59374 72.400614 -526.55381 -513.62801 -396.80206 0 125700 -396.80304 -396.80304 -1.4218495 -2.8576967 -1.0165058 -0.39134592 -396.80304 0 125800 -396.80305 -396.80305 1.0531403 3.824391 -2.8449624 2.1799924 -396.80305 0 125900 -396.80305 -396.80305 0.65944526 0.3951079 0.50978792 1.0734399 -396.80305 0 126000 -396.80305 -396.80305 -0.39700295 -0.34953355 -0.39177606 -0.44969925 -396.80305 0 126100 -396.80305 -396.80305 0.0011284079 0.0086270095 -0.01560762 0.010365834 -396.80305 0 126200 -396.80305 -396.80305 1.989849e-05 2.2966163e-05 1.6602016e-05 2.0127293e-05 -396.80305 0 126300 -396.80305 -396.80305 1.2040211e-06 7.7398748e-07 2.5556811e-06 2.8239485e-07 -396.80305 0 126400 -396.80305 -396.80305 6.429349e-08 5.7119531e-08 9.2973113e-08 4.2787824e-08 -396.80305 0 126443 -396.80305 -396.80305 6.6017181e-10 8.8095054e-10 2.5204143e-09 -1.4208494e-09 -396.80305 0 Loop time of 1.822 on 1 procs for 821 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.802064588 -396.803052331 -396.803052331 Force two-norm initial, final = 0.653951 3.45078e-12 Force max component initial, final = 0.459475 2.19938e-12 Final line search alpha, max atom move = 1 2.19938e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5628 | 1.5628 | 1.5628 | 0.0 | 85.77 Neigh | 0.048069 | 0.048069 | 0.048069 | 0.0 | 2.64 Comm | 0.051451 | 0.051451 | 0.051451 | 0.0 | 2.82 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.05 Other | | 0.1586 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126443 -396.84808 -396.84808 -148.67028 310.33194 -545.73575 -210.60704 -396.84808 0 126500 -396.8483 -396.8483 5.4146632 3.1618791 14.804849 -1.7227381 -396.8483 0 126600 -396.84831 -396.84831 -0.37252197 -2.4080004 2.1112619 -0.82082734 -396.84831 0 126700 -396.84831 -396.84831 -0.22733069 -0.71054756 -0.67073456 0.69929006 -396.84831 0 126800 -396.84831 -396.84831 0.24680161 0.87428508 -0.088450013 -0.045430244 -396.84831 0 126900 -396.84831 -396.84831 -0.013529114 -0.02175958 -0.0071985626 -0.011629201 -396.84831 0 127000 -396.84831 -396.84831 -5.5543796e-05 -6.4467458e-05 8.1558748e-05 -0.00018372268 -396.84831 0 127100 -396.84831 -396.84831 1.9359569e-05 2.6352062e-05 2.8442725e-05 3.2839198e-06 -396.84831 0 127200 -396.84831 -396.84831 1.6692805e-07 3.5170037e-07 8.8967679e-07 -7.4059302e-07 -396.84831 0 127232 -396.84831 -396.84831 2.4094878e-08 2.9854801e-08 8.3708981e-10 4.1592742e-08 -396.84831 0 Loop time of 1.68257 on 1 procs for 789 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.848078076 -396.848307937 -396.848307937 Force two-norm initial, final = 0.578554 4.59279e-11 Force max component initial, final = 0.47611 3.62849e-11 Final line search alpha, max atom move = 1 3.62849e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3954 | 1.3954 | 1.3954 | 0.0 | 82.93 Neigh | 0.011569 | 0.011569 | 0.011569 | 0.0 | 0.69 Comm | 0.085742 | 0.085742 | 0.085742 | 0.0 | 5.10 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.05 Other | | 0.1889 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 127232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127232 -396.87032 -396.87032 -51.31918 449.55859 -522.17175 -81.344372 -396.87032 0 127300 -396.8705 -396.8705 -1.4568079 -1.8290261 -4.1414447 1.6000472 -396.8705 0 127400 -396.8705 -396.8705 0.14305191 0.2665299 -0.24642726 0.4090531 -396.8705 0 127500 -396.8705 -396.8705 -1.2064589 -1.6972333 -1.1220956 -0.80004777 -396.8705 0 127600 -396.8705 -396.8705 -0.10261009 -0.08663114 -0.070080842 -0.15111828 -396.8705 0 127700 -396.8705 -396.8705 0.00076127443 0.00074713318 0.00078567483 0.0007510153 -396.8705 0 127800 -396.8705 -396.8705 1.5345323e-07 5.7636018e-07 7.2554388e-07 -8.4154436e-07 -396.8705 0 127837 -396.8705 -396.8705 -7.2757121e-10 8.2691329e-08 -1.2071417e-07 3.5840132e-08 -396.8705 0 Loop time of 1.3153 on 1 procs for 605 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.870324232 -396.870501267 -396.870501267 Force two-norm initial, final = 0.605316 1.34146e-10 Force max component initial, final = 0.455508 1.0534e-10 Final line search alpha, max atom move = 1 1.0534e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0615 | 1.0615 | 1.0615 | 0.0 | 80.70 Neigh | 0.019954 | 0.019954 | 0.019954 | 0.0 | 1.52 Comm | 0.065424 | 0.065424 | 0.065424 | 0.0 | 4.97 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.05 Other | | 0.1676 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 127837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127837 -396.86671 -396.86671 25.210413 543.12717 -468.76728 1.271356 -396.86671 0 127900 -396.86689 -396.86689 0.11281313 -0.40198335 0.56374994 0.17667279 -396.86689 0 128000 -396.86689 -396.86689 -0.065426689 0.73382893 -0.32972058 -0.60038842 -396.86689 0 128100 -396.86689 -396.86689 0.23409074 0.61871934 -0.19774212 0.28129499 -396.86689 0 128200 -396.86689 -396.86689 -0.19401115 0.019142005 -0.2893757 -0.31179974 -396.86689 0 128300 -396.86689 -396.86689 -0.00068221374 -0.0003789151 -0.00063080576 -0.0010369203 -396.86689 0 128369 -396.86689 -396.86689 -1.4068589e-06 -4.5924757e-06 1.8957959e-05 -1.858606e-05 -396.86689 0 Loop time of 1.0987 on 1 procs for 532 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.866707122 -396.866890601 -396.866890601 Force two-norm initial, final = 0.625884 5.22022e-08 Force max component initial, final = 0.473772 1.65438e-08 Final line search alpha, max atom move = 1 1.65438e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96908 | 0.96908 | 0.96908 | 0.0 | 88.20 Neigh | 0.0019901 | 0.0019901 | 0.0019901 | 0.0 | 0.18 Comm | 0.063144 | 0.063144 | 0.063144 | 0.0 | 5.75 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.06 Other | | 0.06372 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128369 -396.83666 -396.83666 108.80243 596.55718 -399.9773 129.8274 -396.83666 0 128400 -396.83687 -396.83687 -17.121337 8.3370819 -27.709328 -31.991765 -396.83687 0 128500 -396.83687 -396.83687 -1.6680412 -2.6474702 0.14196688 -2.4986203 -396.83687 0 128600 -396.83687 -396.83687 -0.16155095 -0.18953885 -0.28023811 -0.014875879 -396.83687 0 128700 -396.83687 -396.83687 -0.12158943 -0.1600446 -0.042244338 -0.16247937 -396.83687 0 128800 -396.83687 -396.83687 -0.011644688 -0.016706701 -0.0065367621 -0.011690602 -396.83687 0 128900 -396.83687 -396.83687 -3.928692e-07 -1.0231531e-05 -1.0787761e-05 1.9840684e-05 -396.83687 0 129000 -396.83687 -396.83687 2.869756e-09 -2.3533602e-08 -1.9494585e-08 5.1637455e-08 -396.83687 0 129086 -396.83687 -396.83687 -1.3251363e-08 5.5344571e-08 -2.7291185e-08 -6.7807475e-08 -396.83687 0 Loop time of 1.52581 on 1 procs for 717 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.836658531 -396.836874527 -396.836874527 Force two-norm initial, final = 0.636939 8.08255e-11 Force max component initial, final = 0.520388 5.91522e-11 Final line search alpha, max atom move = 1 5.91522e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3527 | 1.3527 | 1.3527 | 0.0 | 88.65 Neigh | 0.0078166 | 0.0078166 | 0.0078166 | 0.0 | 0.51 Comm | 0.02182 | 0.02182 | 0.02182 | 0.0 | 1.43 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.05 Other | | 0.1426 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 129086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129086 -396.7793 -396.7793 187.01976 570.4384 -325.99243 316.6133 -396.7793 0 129100 -396.77967 -396.77967 16.741401 20.868933 23.002396 6.3528734 -396.77967 0 129200 -396.77975 -396.77975 -6.3407368 -5.7921156 -1.3453315 -11.884763 -396.77975 0 129300 -396.77975 -396.77975 -0.15211844 0.18490118 -0.225799 -0.4154575 -396.77975 0 129400 -396.77975 -396.77975 -0.036896261 0.032632132 -0.12508046 -0.018240451 -396.77975 0 129500 -396.77975 -396.77975 -0.013302863 -0.023838058 -0.00022864909 -0.015841882 -396.77975 0 129600 -396.77975 -396.77975 -7.0340876e-06 8.1526506e-05 1.3975567e-06 -0.00010402633 -396.77975 0 129700 -396.77975 -396.77975 -8.2611837e-08 -4.824744e-08 -2.8580657e-07 8.6218504e-08 -396.77975 0 129800 -396.77975 -396.77975 5.3093074e-09 4.112983e-10 1.0033562e-08 5.4830622e-09 -396.77975 0 129811 -396.77975 -396.77975 2.366375e-09 5.4128712e-10 6.733415e-09 -1.7557701e-10 -396.77975 0 Loop time of 1.54337 on 1 procs for 725 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.77929887 -396.77975028 -396.77975028 Force two-norm initial, final = 0.638859 7.72483e-12 Force max component initial, final = 0.497642 5.87687e-12 Final line search alpha, max atom move = 1 5.87687e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3337 | 1.3337 | 1.3337 | 0.0 | 86.42 Neigh | 0.029099 | 0.029099 | 0.029099 | 0.0 | 1.89 Comm | 0.022149 | 0.022149 | 0.022149 | 0.0 | 1.44 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.05 Other | | 0.1574 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129811 -396.69454 -396.69454 236.89766 444.22753 -257.37749 523.84295 -396.69454 0 129900 -396.69566 -396.69566 -3.4069876 -3.3842782 0.1927415 -7.0294261 -396.69566 0 130000 -396.69567 -396.69567 -1.1632706 -1.8373821 -0.54636636 -1.1060634 -396.69567 0 130100 -396.69567 -396.69567 -0.21511931 -0.21181224 -0.15795387 -0.27559183 -396.69567 0 130200 -396.69567 -396.69567 9.09319e-05 0.0064715773 0.0082333585 -0.01443214 -396.69567 0 130300 -396.69567 -396.69567 -1.0895687e-06 1.4796186e-05 2.7120013e-06 -2.0776893e-05 -396.69567 0 130400 -396.69567 -396.69567 -1.4480972e-09 2.9587355e-08 9.9511773e-09 -4.3882824e-08 -396.69567 0 130455 -396.69567 -396.69567 1.7079506e-09 -5.2527034e-09 3.5489314e-10 1.0021662e-08 -396.69567 0 Loop time of 1.4344 on 1 procs for 644 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.694542878 -396.695668509 -396.695668509 Force two-norm initial, final = 0.64969 9.99129e-12 Force max component initial, final = 0.457054 8.74357e-12 Final line search alpha, max atom move = 1 8.74357e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2015 | 1.2015 | 1.2015 | 0.0 | 83.76 Neigh | 0.035584 | 0.035584 | 0.035584 | 0.0 | 2.48 Comm | 0.053113 | 0.053113 | 0.053113 | 0.0 | 3.70 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.05 Other | | 0.1434 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 130455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130455 -396.58431 -396.58431 212.14129 209.82228 -228.97629 655.57788 -396.58431 0 130500 -396.58604 -396.58604 7.2923792 20.773303 1.0503724 0.053462348 -396.58604 0 130600 -396.58611 -396.58611 -2.4603998 -5.1424449 -4.8823138 2.6435594 -396.58611 0 130700 -396.58611 -396.58611 0.58709737 0.84868051 1.3611451 -0.44853351 -396.58611 0 130800 -396.58611 -396.58611 0.67731118 0.70185218 0.46078271 0.86929865 -396.58611 0 130900 -396.58611 -396.58611 -0.20476294 -0.10050206 -0.75896659 0.24517982 -396.58611 0 131000 -396.58611 -396.58611 -0.11844722 -0.046276366 -0.22661371 -0.082451587 -396.58611 0 131100 -396.58611 -396.58611 -0.065103129 -0.10059788 -0.044041032 -0.050670477 -396.58611 0 131200 -396.58611 -396.58611 -0.0034586548 0.0060034571 -0.025770274 0.0093908521 -396.58611 0 131300 -396.58611 -396.58611 -3.9280598e-05 -5.8558709e-05 0.0001447425 -0.00020402559 -396.58611 0 131400 -396.58611 -396.58611 -7.1125632e-07 -2.3895749e-06 -3.1044845e-06 3.3602905e-06 -396.58611 0 131500 -396.58611 -396.58611 -1.8021113e-08 9.8860647e-08 2.0784313e-07 -3.6076712e-07 -396.58611 0 131562 -396.58611 -396.58611 -4.4155244e-07 -9.1277133e-07 1.2030845e-07 -5.3219445e-07 -396.58611 0 Loop time of 2.47713 on 1 procs for 1107 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.584309512 -396.586113719 -396.586113719 Force two-norm initial, final = 0.650229 9.29969e-10 Force max component initial, final = 0.572099 7.96642e-10 Final line search alpha, max atom move = 1 7.96642e-10 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.073 | 2.073 | 2.073 | 0.0 | 83.68 Neigh | 0.082508 | 0.082508 | 0.082508 | 0.0 | 3.33 Comm | 0.13178 | 0.13178 | 0.13178 | 0.0 | 5.32 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.001286 | 0.001286 | 0.001286 | 0.0 | 0.05 Other | | 0.1884 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131562 -396.45144 -396.45144 168.29257 -35.465525 -201.99712 742.34037 -396.45144 0 131600 -396.454 -396.454 -23.590042 -56.191291 -6.3555257 -8.22331 -396.454 0 131700 -396.45414 -396.45414 9.5370015 3.1890786 18.72742 6.6945057 -396.45414 0 131800 -396.45415 -396.45415 -0.87393341 -2.0614616 -0.38173501 -0.17860365 -396.45415 0 131900 -396.45415 -396.45415 -0.25041622 -0.0033682086 -0.57999404 -0.16788641 -396.45415 0 132000 -396.45415 -396.45415 0.0030973155 -0.039216805 -0.069330601 0.11783935 -396.45415 0 132100 -396.45415 -396.45415 -0.0010857979 0.00016895086 -0.00048502422 -0.0029413203 -396.45415 0 132200 -396.45415 -396.45415 0.00031866836 0.00031883165 0.00017731722 0.00045985621 -396.45415 0 132300 -396.45415 -396.45415 -1.5297729e-07 9.0516108e-08 -3.7089069e-07 -1.785573e-07 -396.45415 0 132400 -396.45415 -396.45415 6.4173694e-09 1.0703885e-08 -4.6149531e-09 1.3163176e-08 -396.45415 0 132425 -396.45415 -396.45415 -6.532111e-10 -8.5882569e-09 4.0400481e-09 2.5885755e-09 -396.45415 0 Loop time of 1.90768 on 1 procs for 863 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 = -396.451442041 -396.454148133 -396.454148133 Force two-norm initial, final = 0.695535 8.71325e-12 Force max component initial, final = 0.647932 7.49832e-12 Final line search alpha, max atom move = 1 7.49832e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5699 | 1.5699 | 1.5699 | 0.0 | 82.29 Neigh | 0.0992 | 0.0992 | 0.0992 | 0.0 | 5.20 Comm | 0.040996 | 0.040996 | 0.040996 | 0.0 | 2.15 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.05 Other | | 0.1964 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132425 -396.30397 -396.30397 174.55952 -213.04861 -144.18122 880.90837 -396.30397 0 132500 -396.30854 -396.30854 -16.015924 -34.578793 -4.1817159 -9.2872624 -396.30854 0 132600 -396.30874 -396.30874 -20.105794 -16.3734 -19.83996 -24.104021 -396.30874 0 132700 -396.30875 -396.30875 -0.29844082 -1.7013387 0.9547846 -0.14876838 -396.30875 0 132800 -396.30875 -396.30875 0.010558855 0.093280518 -0.14837028 0.086766326 -396.30875 0 132900 -396.30875 -396.30875 -0.03095817 0.0035985746 -0.042366076 -0.054107008 -396.30875 0 132997 -396.30875 -396.30875 2.2876556e-05 -0.0002155902 2.9994519e-06 0.00028122041 -396.30875 0 Loop time of 1.34108 on 1 procs for 572 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.303973871 -396.308751801 -396.308751801 Force two-norm initial, final = 0.833271 3.45985e-07 Force max component initial, final = 0.769027 2.4544e-07 Final line search alpha, max atom move = 1 2.4544e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0339 | 1.0339 | 1.0339 | 0.0 | 77.10 Neigh | 0.14061 | 0.14061 | 0.14061 | 0.0 | 10.48 Comm | 0.05354 | 0.05354 | 0.05354 | 0.0 | 3.99 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.05 Other | | 0.1122 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132997 -396.15419 -396.15419 146.17966 -333.08822 -108.9459 880.57309 -396.15419 0 133000 -396.15519 -396.15519 38.282988 51.506848 -899.89097 963.23309 -396.15519 0 133100 -396.15952 -396.15952 1.3180614 2.8722052 0.65839745 0.4235817 -396.15952 0 133200 -396.15953 -396.15953 -2.2492556 2.9810084 -2.5590919 -7.1696832 -396.15953 0 133300 -396.15953 -396.15953 0.95414678 -1.4777689 1.3124779 3.0277313 -396.15953 0 133400 -396.15953 -396.15953 -0.24602557 0.13433918 0.30863155 -1.1810475 -396.15953 0 133500 -396.15953 -396.15953 -0.032604158 -0.051373136 -0.046643302 0.00020396301 -396.15953 0 133600 -396.15953 -396.15953 8.6710703e-05 -0.0035130252 -0.0028964689 0.0066696262 -396.15953 0 133700 -396.15953 -396.15953 -3.8073803e-05 -0.00095123084 0.00069657269 0.00014043674 -396.15953 0 133762 -396.15953 -396.15953 -3.5858979e-08 6.6395086e-09 -4.9667723e-08 -6.4548721e-08 -396.15953 0 Loop time of 1.71125 on 1 procs for 765 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.154185234 -396.159529823 -396.159529823 Force two-norm initial, final = 0.862322 4.21703e-10 Force max component initial, final = 0.768949 9.42745e-11 Final line search alpha, max atom move = 1 9.42745e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4263 | 1.4263 | 1.4263 | 0.0 | 83.35 Neigh | 0.085877 | 0.085877 | 0.085877 | 0.0 | 5.02 Comm | 0.041468 | 0.041468 | 0.041468 | 0.0 | 2.42 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.05 Other | | 0.1565 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 63 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 : 133762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133762 -396.00682 -396.00682 111.14784 -362.24965 -86.927082 782.62023 -396.00682 0 133800 -396.01127 -396.01127 -35.850176 32.570612 -121.28579 -18.835349 -396.01127 0 133900 -396.01148 -396.01148 1.0756115 2.9323146 2.2859745 -1.9914546 -396.01148 0 134000 -396.01149 -396.01149 1.6421575 1.3120685 2.6354801 0.97892395 -396.01149 0 134100 -396.01149 -396.01149 0.39129548 1.0336835 0.41886713 -0.27866421 -396.01149 0 134200 -396.01149 -396.01149 -0.0019764303 0.017831986 -0.037998279 0.014237002 -396.01149 0 134300 -396.01149 -396.01149 -0.024925485 -0.035639512 -0.027537972 -0.011598972 -396.01149 0 134400 -396.01149 -396.01149 6.6511819e-05 1.255217e-05 0.00015896967 2.8013623e-05 -396.01149 0 134421 -396.01149 -396.01149 -7.4007385e-05 -0.00018252037 3.3352893e-05 -7.2854676e-05 -396.01149 0 Loop time of 1.44354 on 1 procs for 659 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.006823187 -396.011485891 -396.011485891 Force two-norm initial, final = 0.790578 3.51021e-07 Force max component initial, final = 0.68361 1.59523e-07 Final line search alpha, max atom move = 1 1.59523e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1963 | 1.1963 | 1.1963 | 0.0 | 82.87 Neigh | 0.096321 | 0.096321 | 0.096321 | 0.0 | 6.67 Comm | 0.034157 | 0.034157 | 0.034157 | 0.0 | 2.37 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.05 Other | | 0.1159 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 68 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 : 134421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134421 -395.8657 -395.8657 100.70996 -331.92553 -61.394248 695.44966 -395.8657 0 134500 -395.86966 -395.86966 -32.278047 -33.025155 -58.108095 -5.7008918 -395.86966 0 134600 -395.86972 -395.86972 -2.1842529 -4.22959 -3.3551237 1.031955 -395.86972 0 134700 -395.86972 -395.86972 2.4051197 1.7760651 3.8648334 1.5744607 -395.86972 0 134800 -395.86973 -395.86973 -0.012940213 0.046257752 0.011245455 -0.096323847 -395.86973 0 134900 -395.86973 -395.86973 -0.0011322101 -0.001574756 -0.001311863 -0.00051001142 -395.86973 0 135000 -395.86973 -395.86973 -0.00019811639 -0.00012413461 -0.00026882872 -0.00020138585 -395.86973 0 135100 -395.86973 -395.86973 -4.3105018e-08 -1.1451422e-07 3.6394122e-07 -3.7874206e-07 -395.86973 0 135200 -395.86973 -395.86973 -2.0751406e-09 1.6748282e-10 -4.3542902e-09 -2.0386144e-09 -395.86973 0 135262 -395.86973 -395.86973 -3.3381349e-09 -3.391419e-09 -4.352332e-09 -2.2706538e-09 -395.86973 0 Loop time of 1.49929 on 1 procs for 841 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.865697846 -395.869725221 -395.869725221 Force two-norm initial, final = 0.707689 5.66958e-12 Force max component initial, final = 0.607632 3.80342e-12 Final line search alpha, max atom move = 1 3.80342e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3247 | 1.3247 | 1.3247 | 0.0 | 88.35 Neigh | 0.038583 | 0.038583 | 0.038583 | 0.0 | 2.57 Comm | 0.02678 | 0.02678 | 0.02678 | 0.0 | 1.79 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.013177 | 0.013177 | 0.013177 | 0.0 | 0.88 Other | | 0.09587 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 44 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 : 135262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135262 -395.73645 -395.73645 100.43369 -283.6944 -41.657851 626.65331 -395.73645 0 135300 -395.73967 -395.73967 13.568662 21.879923 7.8208306 11.005231 -395.73967 0 135400 -395.73989 -395.73989 -0.58848627 2.1713452 -2.0131814 -1.9236226 -395.73989 0 135500 -395.73989 -395.73989 -0.95188173 0.50267773 -4.7941602 1.4358373 -395.73989 0 135600 -395.73989 -395.73989 1.7852137 0.6714944 1.7595934 2.9245534 -395.73989 0 135700 -395.73989 -395.73989 0.11498092 -0.14553109 0.26012939 0.23034445 -395.73989 0 135800 -395.73989 -395.73989 0.001197951 0.0037840417 0.0036517433 -0.0038419321 -395.73989 0 135900 -395.73989 -395.73989 0.00072498437 0.0011148349 0.00057508391 0.00048503433 -395.73989 0 136000 -395.73989 -395.73989 -0.00034661676 -0.0003564559 -0.00035921764 -0.00032417675 -395.73989 0 136055 -395.73989 -395.73989 7.3433368e-08 1.7130021e-07 3.8393676e-07 -3.3493687e-07 -395.73989 0 Loop time of 1.7495 on 1 procs for 793 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.736447277 -395.739886889 -395.739886889 Force two-norm initial, final = 0.632075 4.71387e-10 Force max component initial, final = 0.547673 3.35613e-10 Final line search alpha, max atom move = 1 3.35613e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4332 | 1.4332 | 1.4332 | 0.0 | 81.92 Neigh | 0.082054 | 0.082054 | 0.082054 | 0.0 | 4.69 Comm | 0.050853 | 0.050853 | 0.050853 | 0.0 | 2.91 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.05 Other | | 0.1823 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136055 -395.6246 -395.6246 95.927352 -247.50082 -34.321838 569.60471 -395.6246 0 136100 -395.62725 -395.62725 -194.54676 -180.67153 -152.38885 -250.5799 -395.62725 0 136200 -395.62742 -395.62742 0.033696931 1.8100015 -1.0089378 -0.69997289 -395.62742 0 136300 -395.62742 -395.62742 0.88423521 0.76691655 0.93809385 0.94769524 -395.62742 0 136400 -395.62742 -395.62742 0.017370998 0.016390052 0.017589678 0.018133263 -395.62742 0 136500 -395.62742 -395.62742 -5.9266251e-06 1.4657587e-05 -2.7583539e-05 -4.8539235e-06 -395.62742 0 136600 -395.62742 -395.62742 -4.0488705e-07 -5.6777593e-07 -3.7216446e-07 -2.7472076e-07 -395.62742 0 136672 -395.62742 -395.62742 8.3488223e-09 1.2741685e-08 1.7883284e-09 1.0516454e-08 -395.62742 0 Loop time of 1.34581 on 1 procs for 617 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.624596073 -395.627420367 -395.627420367 Force two-norm initial, final = 0.568873 1.60949e-11 Force max component initial, final = 0.497956 1.11442e-11 Final line search alpha, max atom move = 1 1.11442e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.153 | 1.153 | 1.153 | 0.0 | 85.68 Neigh | 0.047046 | 0.047046 | 0.047046 | 0.0 | 3.50 Comm | 0.036468 | 0.036468 | 0.036468 | 0.0 | 2.71 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.05 Other | | 0.1084 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136672 -395.5344 -395.5344 67.691407 -257.97556 -40.345804 501.39558 -395.5344 0 136700 -395.53624 -395.53624 -16.065292 25.53472 -155.1474 81.416801 -395.53624 0 136800 -395.53646 -395.53646 0.91161391 -0.27951219 2.2671811 0.74717277 -395.53646 0 136900 -395.53646 -395.53646 0.091269505 0.1085399 -0.31083766 0.47610628 -395.53646 0 137000 -395.53646 -395.53646 0.31618885 0.79730356 0.31969866 -0.16843568 -395.53646 0 137100 -395.53646 -395.53646 0.016752117 0.041053298 0.032912398 -0.023709346 -395.53646 0 137200 -395.53646 -395.53646 9.7465921e-05 7.3547823e-05 0.00032767074 -0.0001088208 -395.53646 0 137219 -395.53646 -395.53646 -1.0357983e-06 -2.5254197e-06 -2.7492202e-06 2.1672451e-06 -395.53646 0 Loop time of 1.22966 on 1 procs for 547 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.534403048 -395.53645843 -395.53645843 Force two-norm initial, final = 0.512312 7.83506e-09 Force max component initial, final = 0.438454 2.4046e-09 Final line search alpha, max atom move = 1 2.4046e-09 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0627 | 1.0627 | 1.0627 | 0.0 | 86.43 Neigh | 0.043846 | 0.043846 | 0.043846 | 0.0 | 3.57 Comm | 0.018601 | 0.018601 | 0.018601 | 0.0 | 1.51 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.05 Other | | 0.1037 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137219 -395.467 -395.467 -15.835064 -370.7914 -60.280829 383.56704 -395.467 0 137300 -395.46804 -395.46804 65.599994 58.918198 83.111849 54.769934 -395.46804 0 137400 -395.46809 -395.46809 -2.6530906 -1.8583756 -4.7906245 -1.3102718 -395.46809 0 137500 -395.46809 -395.46809 -0.19783821 -1.0753481 -0.038773703 0.52060714 -395.46809 0 137600 -395.46809 -395.46809 -0.003474361 -0.011939086 -0.00030765237 0.0018236551 -395.46809 0 137700 -395.46809 -395.46809 1.0260597e-06 -5.2632123e-05 4.4883286e-05 1.0827016e-05 -395.46809 0 137728 -395.46809 -395.46809 2.3211938e-07 -5.1751288e-06 -1.2285443e-05 1.815693e-05 -395.46809 0 Loop time of 1.1339 on 1 procs for 509 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.467001727 -395.468090395 -395.468090395 Force two-norm initial, final = 0.478151 1.99683e-08 Force max component initial, final = 0.335503 1.58789e-08 Final line search alpha, max atom move = 1 1.58789e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96351 | 0.96351 | 0.96351 | 0.0 | 84.97 Neigh | 0.058398 | 0.058398 | 0.058398 | 0.0 | 5.15 Comm | 0.017299 | 0.017299 | 0.017299 | 0.0 | 1.53 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.05 Other | | 0.09397 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137728 -395.42049 -395.42049 -88.911942 -440.58987 -72.277457 246.1315 -395.42049 0 137800 -395.42088 -395.42088 -2.5237396 -14.878973 22.633853 -15.326098 -395.42088 0 137900 -395.4209 -395.4209 1.239918 0.33636268 3.5582936 -0.17490232 -395.4209 0 138000 -395.4209 -395.4209 0.99737475 0.20773313 -0.046773089 2.8311642 -395.4209 0 138100 -395.4209 -395.4209 1.2472323 1.1391534 1.3491273 1.2534163 -395.4209 0 138200 -395.4209 -395.4209 -0.0026012358 0.012759998 -0.012143205 -0.0084204998 -395.4209 0 138300 -395.4209 -395.4209 -0.00031329908 -0.0003469337 -0.00035422199 -0.00023874154 -395.4209 0 138400 -395.4209 -395.4209 2.009599e-06 1.5305796e-07 1.7250024e-06 4.1507367e-06 -395.4209 0 138500 -395.4209 -395.4209 8.8811675e-09 2.4590052e-07 -1.7766887e-07 -4.1588143e-08 -395.4209 0 138508 -395.4209 -395.4209 1.7028377e-08 8.3281026e-08 3.0955151e-08 -6.3151047e-08 -395.4209 0 Loop time of 1.73245 on 1 procs for 780 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.420493663 -395.420901529 -395.420901529 Force two-norm initial, final = 0.448482 1.10816e-10 Force max component initial, final = 0.385436 7.28765e-11 Final line search alpha, max atom move = 1 7.28765e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4356 | 1.4356 | 1.4356 | 0.0 | 82.87 Neigh | 0.080669 | 0.080669 | 0.080669 | 0.0 | 4.66 Comm | 0.026054 | 0.026054 | 0.026054 | 0.0 | 1.50 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.05 Other | | 0.189 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138508 -395.39508 -395.39508 -66.893242 -289.90898 -49.876243 139.1055 -395.39508 0 138600 -395.3952 -395.3952 -5.36672 -3.0779013 -12.861701 -0.16055811 -395.3952 0 138700 -395.39521 -395.39521 -0.14399219 -0.1956476 -0.018351367 -0.21797759 -395.39521 0 138800 -395.39521 -395.39521 -0.28386276 -0.2228236 0.012183018 -0.64094768 -395.39521 0 138900 -395.39521 -395.39521 0.003839558 -0.022309162 -0.039397139 0.073224975 -395.39521 0 139000 -395.39521 -395.39521 8.6233054e-07 -0.00017188756 3.6985896e-05 0.00013748866 -395.39521 0 139099 -395.39521 -395.39521 5.6177796e-09 -6.1516841e-08 1.1323886e-07 -3.4868679e-08 -395.39521 0 Loop time of 1.27042 on 1 procs for 591 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.395083826 -395.395205925 -395.395205925 Force two-norm initial, final = 0.285536 1.70077e-10 Force max component initial, final = 0.253626 9.90644e-11 Final line search alpha, max atom move = 1 9.90644e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0651 | 1.0651 | 1.0651 | 0.0 | 83.84 Neigh | 0.011473 | 0.011473 | 0.011473 | 0.0 | 0.90 Comm | 0.085748 | 0.085748 | 0.085748 | 0.0 | 6.75 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.06 Other | | 0.1072 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 139099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139099 -395.39233 -395.39233 0.3582868 -26.277837 -5.5140434 32.866741 -395.39233 0 139100 -395.39233 -395.39233 -0.13292661 -0.75144145 3.0308143 -2.6781526 -395.39233 0 139200 -395.39234 -395.39234 4.3347508 1.6927305 8.1443581 3.1671638 -395.39234 0 139300 -395.39235 -395.39235 -0.13785865 0.21993495 0.11197628 -0.74548719 -395.39235 0 139400 -395.39235 -395.39235 -0.23430089 0.12835149 -0.049408872 -0.78184528 -395.39235 0 139500 -395.39235 -395.39235 -0.00073089719 -0.016792715 0.057165959 -0.042565935 -395.39235 0 139600 -395.39235 -395.39235 0.00012612472 0.00016148804 0.00021524688 1.6392428e-06 -395.39235 0 139700 -395.39235 -395.39235 1.0947291e-06 -2.0840107e-05 5.0365231e-06 1.9087771e-05 -395.39235 0 139800 -395.39235 -395.39235 -2.0045864e-08 -2.3155342e-08 -2.1500735e-08 -1.5481515e-08 -395.39235 0 139900 -395.39235 -395.39235 5.9440312e-09 2.6366262e-08 1.2371351e-08 -2.0905519e-08 -395.39235 0 139911 -395.39235 -395.39235 -3.4038416e-08 -4.2805426e-08 -4.3467006e-08 -1.5842814e-08 -395.39235 0 Loop time of 1.73813 on 1 procs for 812 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.392330525 -395.392345424 -395.392345424 Force two-norm initial, final = 0.0378717 5.66836e-11 Force max component initial, final = 0.0287534 3.80275e-11 Final line search alpha, max atom move = 1 3.80275e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5195 | 1.5195 | 1.5195 | 0.0 | 87.42 Neigh | 0.003938 | 0.003938 | 0.003938 | 0.0 | 0.23 Comm | 0.053759 | 0.053759 | 0.053759 | 0.0 | 3.09 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.013075 | 0.013075 | 0.013075 | 0.0 | 0.75 Other | | 0.1477 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139911 -395.41269 -395.41269 64.125802 241.90204 42.103771 -91.628404 -395.41269 0 140000 -395.41276 -395.41276 -2.2468535 0.49737043 -7.3926249 0.15469384 -395.41276 0 140100 -395.41276 -395.41276 -2.1973299 2.4195417 -2.1743074 -6.8372242 -395.41276 0 140200 -395.41276 -395.41276 0.0079101987 0.017651267 0.013936262 -0.0078569328 -395.41276 0 140216 -395.41276 -395.41276 0.027279215 -0.036456523 0.038556211 0.079737955 -395.41276 0 Loop time of 0.681367 on 1 procs for 305 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 = -395.412691558 -395.412763503 -395.412763503 Force two-norm initial, final = 0.229897 8.3986e-05 Force max component initial, final = 0.21163 6.97672e-05 Final line search alpha, max atom move = 1 6.97672e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51889 | 0.51889 | 0.51889 | 0.0 | 76.15 Neigh | 0.009001 | 0.009001 | 0.009001 | 0.0 | 1.32 Comm | 0.034522 | 0.034522 | 0.034522 | 0.0 | 5.07 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.01 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.05 Other | | 0.1185 | | | 17.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 140216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140216 -395.45556 -395.45556 78.062519 411.57305 74.010092 -251.39558 -395.45556 0 140300 -395.45593 -395.45593 14.877907 15.17099 16.927709 12.535021 -395.45593 0 140400 -395.45594 -395.45594 5.1992721 7.8646289 9.3079775 -1.5747901 -395.45594 0 140500 -395.45594 -395.45594 2.7322513 6.9632034 1.4837639 -0.25021354 -395.45594 0 140600 -395.45594 -395.45594 -2.0036084 -1.7102806 -1.7489232 -2.5516215 -395.45594 0 140700 -395.45594 -395.45594 -0.077333425 0.01311532 -0.010387444 -0.23472815 -395.45594 0 140800 -395.45594 -395.45594 -0.002284623 -0.0024613137 -0.0020136934 -0.002378862 -395.45594 0 140900 -395.45594 -395.45594 -1.0825417e-05 -2.2077583e-05 3.3146651e-05 -4.3545321e-05 -395.45594 0 141000 -395.45594 -395.45594 -3.0929665e-09 -7.0313021e-09 -4.0912032e-09 1.8436059e-09 -395.45594 0 141031 -395.45594 -395.45594 -1.0718916e-08 -3.0853579e-09 -2.2994807e-08 -6.076583e-09 -395.45594 0 Loop time of 1.74636 on 1 procs for 815 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 = -395.455560534 -395.455939943 -395.455939943 Force two-norm initial, final = 0.428986 2.65644e-11 Force max component initial, final = 0.360073 2.01175e-11 Final line search alpha, max atom move = 1 2.01175e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5048 | 1.5048 | 1.5048 | 0.0 | 86.17 Neigh | 0.074196 | 0.074196 | 0.074196 | 0.0 | 4.25 Comm | 0.026028 | 0.026028 | 0.026028 | 0.0 | 1.49 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.06 Other | | 0.1402 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141031 -395.52092 -395.52092 -6.4681847 370.91325 74.639949 -464.95775 -395.52092 0 141100 -395.52212 -395.52212 -4.3015188 -3.0607235 5.2498973 -15.09373 -395.52212 0 141200 -395.52214 -395.52214 -0.98357694 -0.60151672 -1.510374 -0.83884006 -395.52214 0 141300 -395.52214 -395.52214 -0.49682264 -1.160118 -0.20869188 -0.12165803 -395.52214 0 141400 -395.52214 -395.52214 -0.043893499 -0.1051613 -0.11683115 0.090311954 -395.52214 0 141500 -395.52214 -395.52214 0.048331739 0.18032689 -0.0421195 0.0067878276 -395.52214 0 141600 -395.52214 -395.52214 0.00035724416 0.00050560137 0.0007473476 -0.00018121649 -395.52214 0 141700 -395.52214 -395.52214 6.1873231e-06 -5.8847634e-05 -1.2722994e-05 9.0132597e-05 -395.52214 0 141800 -395.52214 -395.52214 1.2824977e-07 1.0062349e-06 -5.0870287e-07 -1.1278273e-07 -395.52214 0 141900 -395.52214 -395.52214 -5.1567382e-09 -5.7900308e-09 -1.1195017e-08 1.5148331e-09 -395.52214 0 141944 -395.52214 -395.52214 -1.0496098e-08 -2.4850191e-09 -1.8060876e-08 -1.09424e-08 -395.52214 0 Loop time of 1.99191 on 1 procs for 913 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.520922221 -395.52213945 -395.52213945 Force two-norm initial, final = 0.531367 1.93768e-11 Force max component initial, final = 0.406766 1.57982e-11 Final line search alpha, max atom move = 1 1.57982e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6377 | 1.6377 | 1.6377 | 0.0 | 82.22 Neigh | 0.092531 | 0.092531 | 0.092531 | 0.0 | 4.65 Comm | 0.078552 | 0.078552 | 0.078552 | 0.0 | 3.94 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.05 Other | | 0.1819 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141944 -395.61137 -395.61137 -137.89258 209.70364 54.667451 -678.04883 -395.61137 0 142000 -395.61381 -395.61381 27.537697 -7.3902084 37.481385 52.521915 -395.61381 0 142100 -395.61394 -395.61394 -0.33101283 -0.16398199 -0.59683451 -0.232222 -395.61394 0 142200 -395.61394 -395.61394 -0.010207228 -0.020194544 -0.034889144 0.024462003 -395.61394 0 142300 -395.61394 -395.61394 0.0020504903 -0.0068005548 0.021870063 -0.008918037 -395.61394 0 142400 -395.61394 -395.61394 -2.1098108e-07 -2.3859094e-05 -1.3565433e-05 3.6791584e-05 -395.61394 0 142500 -395.61394 -395.61394 -5.0142569e-08 -1.9092624e-07 1.8613263e-08 2.1885265e-08 -395.61394 0 142600 -395.61394 -395.61394 1.1588849e-08 1.7701475e-08 1.0738935e-08 6.3261382e-09 -395.61394 0 142657 -395.61394 -395.61394 1.1205889e-09 2.3950667e-09 2.2837072e-10 7.3832911e-10 -395.61394 0 Loop time of 1.4911 on 1 procs for 713 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.611366074 -395.613939062 -395.613939062 Force two-norm initial, final = 0.637473 2.58991e-12 Force max component initial, final = 0.593094 2.09407e-12 Final line search alpha, max atom move = 1 2.09407e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2788 | 1.2788 | 1.2788 | 0.0 | 85.77 Neigh | 0.02549 | 0.02549 | 0.02549 | 0.0 | 1.71 Comm | 0.022436 | 0.022436 | 0.022436 | 0.0 | 1.50 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.012938 | 0.012938 | 0.012938 | 0.0 | 0.87 Other | | 0.1513 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142657 -395.7281 -395.7281 -194.58956 164.63426 45.108823 -793.51175 -395.7281 0 142700 -395.73141 -395.73141 -43.351826 -49.621505 -23.25439 -57.179583 -395.73141 0 142800 -395.73163 -395.73163 0.49219254 -5.3738469 3.6925151 3.1579095 -395.73163 0 142900 -395.73163 -395.73163 0.63345676 -1.5846517 0.85080489 2.6342171 -395.73163 0 143000 -395.73163 -395.73163 -0.43802094 0.039277858 -1.0886513 -0.26468941 -395.73163 0 143100 -395.73163 -395.73163 0.047024857 0.02986571 0.033431078 0.077777783 -395.73163 0 143200 -395.73163 -395.73163 0.035615653 0.0022363657 0.097269743 0.0073408491 -395.73163 0 143300 -395.73163 -395.73163 0.000882723 0.00063524316 0.00097732742 0.0010355984 -395.73163 0 143400 -395.73163 -395.73163 1.7805962e-06 4.7048699e-06 4.0440721e-06 -3.4071532e-06 -395.73163 0 143500 -395.73163 -395.73163 1.7801655e-09 2.6569557e-09 -1.4950686e-09 4.1786094e-09 -395.73163 0 143600 -395.73163 -395.73163 -1.377756e-08 -1.3584609e-08 -1.3367369e-08 -1.4380701e-08 -395.73163 0 143628 -395.73163 -395.73163 -2.7679955e-09 -2.7519399e-09 -4.8459421e-09 -7.0610455e-10 -395.73163 0 Loop time of 2.06438 on 1 procs for 971 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.728100705 -395.731634484 -395.731634484 Force two-norm initial, final = 0.73092 5.23847e-12 Force max component initial, final = 0.693883 4.23613e-12 Final line search alpha, max atom move = 1 4.23613e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6825 | 1.6825 | 1.6825 | 0.0 | 81.50 Neigh | 0.093701 | 0.093701 | 0.093701 | 0.0 | 4.54 Comm | 0.10851 | 0.10851 | 0.10851 | 0.0 | 5.26 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.05 Other | | 0.1784 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143628 -395.86687 -395.86687 -190.27773 209.60903 48.396819 -828.83904 -395.86687 0 143700 -395.87077 -395.87077 106.68054 97.686616 117.8608 104.49421 -395.87077 0 143800 -395.8708 -395.8708 -0.034935424 -0.036625733 -0.048244309 -0.019936229 -395.8708 0 143900 -395.8708 -395.8708 -0.027085219 0.059625793 0.028829784 -0.16971123 -395.8708 0 144000 -395.8708 -395.8708 0.052499291 0.021061671 0.1167565 0.019679704 -395.8708 0 144100 -395.8708 -395.8708 0.022022721 0.012437163 0.0820117 -0.0283807 -395.8708 0 144200 -395.8708 -395.8708 0.0013149514 0.001703465 0.0008218422 0.001419547 -395.8708 0 144300 -395.8708 -395.8708 8.1756815e-06 -2.555563e-05 2.3547929e-05 2.6534746e-05 -395.8708 0 144400 -395.8708 -395.8708 1.4649569e-08 -1.5378832e-08 -6.980898e-08 1.2913652e-07 -395.8708 0 144500 -395.8708 -395.8708 6.9737945e-09 8.8092741e-09 6.0846372e-09 6.0274721e-09 -395.8708 0 144502 -395.8708 -395.8708 -1.6080188e-08 -2.0992845e-08 -1.8159731e-08 -9.0879888e-09 -395.8708 0 Loop time of 1.5355 on 1 procs for 874 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.866867025 -395.870797236 -395.870797236 Force two-norm initial, final = 0.774651 2.57226e-11 Force max component initial, final = 0.724539 1.83427e-11 Final line search alpha, max atom move = 1 1.83427e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2829 | 1.2829 | 1.2829 | 0.0 | 83.55 Neigh | 0.06782 | 0.06782 | 0.06782 | 0.0 | 4.42 Comm | 0.041683 | 0.041683 | 0.041683 | 0.0 | 2.71 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.07 Other | | 0.1418 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 81 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144502 -396.02002 -396.02002 -158.64678 289.3455 61.212892 -826.49874 -396.02002 0 144600 -396.02406 -396.02406 4.3102886 8.7860763 10.260266 -6.1154759 -396.02406 0 144700 -396.02407 -396.02407 -0.39158447 1.3304021 -2.3718645 -0.13329105 -396.02407 0 144800 -396.02407 -396.02407 -0.53033307 -0.36682926 -0.46522031 -0.75894963 -396.02407 0 144900 -396.02407 -396.02407 0.0907901 0.14855924 0.10604102 0.017770042 -396.02407 0 145000 -396.02407 -396.02407 0.00011208813 0.00013181907 0.00010515537 9.9289956e-05 -396.02407 0 145100 -396.02407 -396.02407 1.5114672e-09 5.485487e-09 -1.368085e-08 1.2729765e-08 -396.02407 0 145200 -396.02407 -396.02407 1.1476773e-09 4.0098163e-10 5.2863228e-10 2.5134179e-09 -396.02407 0 145241 -396.02407 -396.02407 1.0336707e-08 1.1915194e-08 9.8709753e-09 9.2239521e-09 -396.02407 0 Loop time of 1.5818 on 1 procs for 739 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.020020969 -396.024074323 -396.024074323 Force two-norm initial, final = 0.796698 1.61969e-11 Force max component initial, final = 0.72229 1.04081e-11 Final line search alpha, max atom move = 1 1.04081e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3719 | 1.3719 | 1.3719 | 0.0 | 86.73 Neigh | 0.038153 | 0.038153 | 0.038153 | 0.0 | 2.41 Comm | 0.040384 | 0.040384 | 0.040384 | 0.0 | 2.55 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.05 Other | | 0.1304 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 54 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 : 145241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145241 -396.17899 -396.17899 -132.88921 355.79535 77.773761 -832.23675 -396.17899 0 145300 -396.18315 -396.18315 -24.087695 -36.089971 -15.800577 -20.372536 -396.18315 0 145400 -396.1832 -396.1832 -1.9794563 -3.7328215 -2.5418637 0.33631644 -396.1832 0 145500 -396.1832 -396.1832 0.39450248 0.71182612 0.41200596 0.059675344 -396.1832 0 145600 -396.1832 -396.1832 0.001601558 0.0012646092 0.0011541216 0.0023859433 -396.1832 0 145700 -396.1832 -396.1832 6.4089548e-08 4.2872878e-08 1.2694112e-07 2.2454641e-08 -396.1832 0 145779 -396.1832 -396.1832 2.8833321e-08 2.0666167e-08 4.6096971e-08 1.9736826e-08 -396.1832 0 Loop time of 1.17217 on 1 procs for 538 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.178993913 -396.183203954 -396.183203954 Force two-norm initial, final = 0.825168 4.79471e-11 Force max component initial, final = 0.727148 4.02716e-11 Final line search alpha, max atom move = 1 4.02716e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97322 | 0.97322 | 0.97322 | 0.0 | 83.03 Neigh | 0.069382 | 0.069382 | 0.069382 | 0.0 | 5.92 Comm | 0.01799 | 0.01799 | 0.01799 | 0.0 | 1.53 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.05 Other | | 0.1108 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 145779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145779 -396.33622 -396.33622 -152.38326 357.83249 87.133713 -902.11598 -396.33622 0 145800 -396.34055 -396.34055 -41.338591 138.80831 147.69453 -410.51861 -396.34055 0 145900 -396.34099 -396.34099 -7.276569 -16.856452 -4.7193617 -0.25389307 -396.34099 0 146000 -396.34099 -396.34099 -1.4766213 -0.44953536 -2.8521301 -1.1281983 -396.34099 0 146100 -396.341 -396.341 0.066117844 -1.1010386 -0.28160556 1.5809977 -396.341 0 146200 -396.341 -396.341 -0.01927214 0.11321547 -0.095688583 -0.075343303 -396.341 0 146300 -396.341 -396.341 0.0014661773 0.0005074072 0.0039044526 -1.3327916e-05 -396.341 0 146400 -396.341 -396.341 2.964725e-05 -4.6331735e-05 -2.5990989e-05 0.00016126447 -396.341 0 146500 -396.341 -396.341 1.5059999e-08 -1.1011594e-06 1.0292075e-06 1.1713184e-07 -396.341 0 146584 -396.341 -396.341 -2.2583913e-09 -1.915824e-09 -2.4081082e-09 -2.4512419e-09 -396.341 0 Loop time of 1.61027 on 1 procs for 805 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.336220366 -396.340995538 -396.340995538 Force two-norm initial, final = 0.883544 6.0158e-12 Force max component initial, final = 0.788071 2.14198e-12 Final line search alpha, max atom move = 1 2.14198e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.348 | 1.348 | 1.348 | 0.0 | 83.71 Neigh | 0.048032 | 0.048032 | 0.048032 | 0.0 | 2.98 Comm | 0.041564 | 0.041564 | 0.041564 | 0.0 | 2.58 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.06 Other | | 0.1716 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146584 -396.48729 -396.48729 -237.26734 243.18167 84.907931 -1039.8916 -396.48729 0 146600 -396.4921 -396.4921 76.946465 85.360668 45.257059 100.22167 -396.4921 0 146700 -396.49276 -396.49276 -0.71280167 -0.81484107 -1.1898157 -0.1337482 -396.49276 0 146800 -396.49277 -396.49277 -0.12164291 0.12533969 0.051688026 -0.54195644 -396.49277 0 146900 -396.49277 -396.49277 -0.050241505 -0.039498051 -0.059633455 -0.051593009 -396.49277 0 147000 -396.49277 -396.49277 -1.951692e-05 0.00014823618 0.00081672715 -0.0010235141 -396.49277 0 147100 -396.49277 -396.49277 2.4335759e-07 9.8013482e-08 2.0820622e-07 4.2385306e-07 -396.49277 0 147182 -396.49277 -396.49277 -1.9489382e-09 -9.8262356e-10 -2.7689319e-09 -2.0952591e-09 -396.49277 0 Loop time of 0.962529 on 1 procs for 598 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.487285456 -396.492768391 -396.492768391 Force two-norm initial, final = 0.968107 5.71676e-12 Force max component initial, final = 0.908265 2.41789e-12 Final line search alpha, max atom move = 1 2.41789e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80241 | 0.80241 | 0.80241 | 0.0 | 83.37 Neigh | 0.044487 | 0.044487 | 0.044487 | 0.0 | 4.62 Comm | 0.037793 | 0.037793 | 0.037793 | 0.0 | 3.93 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.08 Other | | 0.07695 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147182 -396.62728 -396.62728 -266.51494 68.715707 116.51786 -984.77838 -396.62728 0 147200 -396.63064 -396.63064 27.796826 58.822857 -3.9553038 28.522924 -396.63064 0 147300 -396.63115 -396.63115 -5.6767842 -3.8354531 -3.8950721 -9.2998273 -396.63115 0 147400 -396.63115 -396.63115 -3.7175302 -0.12502042 -9.2312891 -1.7962811 -396.63115 0 147500 -396.63116 -396.63116 -3.4785925 -0.40437654 -5.9506865 -4.0807145 -396.63116 0 147600 -396.63116 -396.63116 -3.1499289 -4.912617 -2.7678154 -1.7693543 -396.63116 0 147700 -396.63116 -396.63116 0.023927876 0.067020006 0.0035290023 0.001234621 -396.63116 0 147800 -396.63116 -396.63116 -0.00015421238 -0.00064778186 0.00056122364 -0.00037607891 -396.63116 0 147900 -396.63116 -396.63116 1.2404984e-05 1.1025249e-05 1.0900904e-05 1.5288799e-05 -396.63116 0 148000 -396.63116 -396.63116 -4.5207138e-08 -6.1654856e-08 -4.0157334e-08 -3.3809226e-08 -396.63116 0 148091 -396.63116 -396.63116 1.4862949e-08 2.1353623e-08 6.8270536e-09 1.6408171e-08 -396.63116 0 Loop time of 1.93321 on 1 procs for 909 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.62728388 -396.631159366 -396.631159366 Force two-norm initial, final = 0.893265 2.44576e-11 Force max component initial, final = 0.859928 1.86391e-11 Final line search alpha, max atom move = 1 1.86391e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6743 | 1.6743 | 1.6743 | 0.0 | 86.61 Neigh | 0.054564 | 0.054564 | 0.054564 | 0.0 | 2.82 Comm | 0.029043 | 0.029043 | 0.029043 | 0.0 | 1.50 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.05 Other | | 0.1741 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148091 -396.74402 -396.74402 -269.54711 -141.92922 152.59726 -819.30936 -396.74402 0 148100 -396.74559 -396.74559 132.51405 198.25431 157.5198 41.768043 -396.74559 0 148200 -396.74638 -396.74638 2.1684864 1.5833771 -1.3348811 6.2569633 -396.74638 0 148300 -396.74639 -396.74639 1.7489717 3.3039594 -0.56548292 2.5084387 -396.74639 0 148400 -396.74639 -396.74639 1.1052424 3.2110499 0.54490686 -0.44022949 -396.74639 0 148500 -396.74639 -396.74639 -0.091135577 0.062667524 -0.31313411 -0.022940148 -396.74639 0 148600 -396.74639 -396.74639 -0.00033963578 -0.00019001402 0.00065615954 -0.0014850529 -396.74639 0 148700 -396.74639 -396.74639 -3.9435408e-05 -3.6429917e-05 -4.6109699e-05 -3.5766609e-05 -396.74639 0 148778 -396.74639 -396.74639 -1.4486846e-05 -5.0600568e-05 -7.412924e-06 1.4552956e-05 -396.74639 0 Loop time of 1.02594 on 1 procs for 687 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.744022963 -396.746386263 -396.746386263 Force two-norm initial, final = 0.755174 4.67147e-08 Force max component initial, final = 0.715289 4.41664e-08 Final line search alpha, max atom move = 1 4.41664e-08 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81287 | 0.81287 | 0.81287 | 0.0 | 79.23 Neigh | 0.040302 | 0.040302 | 0.040302 | 0.0 | 3.93 Comm | 0.069374 | 0.069374 | 0.069374 | 0.0 | 6.76 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.07 Other | | 0.1025 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148778 -396.83316 -396.83316 -300.26345 -387.58194 159.01216 -672.22056 -396.83316 0 148800 -396.83443 -396.83443 -101.88146 -154.07453 -82.817736 -68.752122 -396.83443 0 148900 -396.83474 -396.83474 -0.42241642 -2.9076586 2.1959412 -0.5555318 -396.83474 0 149000 -396.83474 -396.83474 -0.95757474 -1.3339174 -0.81007399 -0.72873286 -396.83474 0 149100 -396.83474 -396.83474 -0.014741022 -0.019808564 -0.07028052 0.045866018 -396.83474 0 149200 -396.83474 -396.83474 4.7323688e-05 0.00026344191 0.0028249336 -0.0029464045 -396.83474 0 149300 -396.83474 -396.83474 0.000761404 -0.00043382297 0.0013697117 0.0013483233 -396.83474 0 149346 -396.83474 -396.83474 0.00014091395 0.0001748041 0.00016137173 8.6566008e-05 -396.83474 0 Loop time of 1.15211 on 1 procs for 568 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.833159905 -396.834739317 -396.834739317 Force two-norm initial, final = 0.702812 2.79599e-07 Force max component initial, final = 0.586758 1.5257e-07 Final line search alpha, max atom move = 1 1.5257e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95036 | 0.95036 | 0.95036 | 0.0 | 82.49 Neigh | 0.053039 | 0.053039 | 0.053039 | 0.0 | 4.60 Comm | 0.0191 | 0.0191 | 0.0191 | 0.0 | 1.66 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.05 Other | | 0.1289 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 73 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149346 -396.89488 -396.89488 -247.37419 -531.6058 219.04672 -429.56349 -396.89488 0 149400 -396.8955 -396.8955 -56.516156 -84.966611 -38.205354 -46.376504 -396.8955 0 149500 -396.89555 -396.89555 -0.27386386 -1.5237891 3.3782927 -2.6760952 -396.89555 0 149600 -396.89556 -396.89556 0.65334145 0.30347195 0.11330641 1.543246 -396.89556 0 149700 -396.89556 -396.89556 -0.98948772 -1.0874866 -0.738461 -1.1425155 -396.89556 0 149800 -396.89556 -396.89556 -0.0019951928 -0.013662944 -0.00093040265 0.0086077686 -396.89556 0 149900 -396.89556 -396.89556 0.00011341811 0.00017211934 8.3492885e-05 8.4642114e-05 -396.89556 0 150000 -396.89556 -396.89556 -4.8898155e-07 2.3654117e-06 -1.4276216e-06 -2.4047348e-06 -396.89556 0 150022 -396.89556 -396.89556 -1.4517147e-08 -1.7193518e-07 6.368267e-07 -5.0844296e-07 -396.89556 0 Loop time of 1.49076 on 1 procs for 676 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 = -396.894884847 -396.895556326 -396.895556326 Force two-norm initial, final = 0.630668 7.59291e-10 Force max component initial, final = 0.463918 5.55487e-10 Final line search alpha, max atom move = 1 5.55487e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2047 | 1.2047 | 1.2047 | 0.0 | 80.81 Neigh | 0.11152 | 0.11152 | 0.11152 | 0.0 | 7.48 Comm | 0.039468 | 0.039468 | 0.039468 | 0.0 | 2.65 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.05 Other | | 0.1341 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 81 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150022 -396.92937 -396.92937 -143.67962 -553.80972 299.86731 -177.09644 -396.92937 0 150100 -396.92959 -396.92959 0.82290416 1.8132298 -4.9203104 5.5757931 -396.92959 0 150200 -396.92959 -396.92959 -1.1350238 -2.6721996 0.79046595 -1.5233378 -396.92959 0 150300 -396.92959 -396.92959 -0.065762886 -0.19878501 -0.39195003 0.39344639 -396.92959 0 150400 -396.92959 -396.92959 -0.58779952 -0.52521735 -0.584717 -0.65346423 -396.92959 0 150500 -396.92959 -396.92959 -0.0012839081 -0.0028013268 -0.004709738 0.0036593405 -396.92959 0 150600 -396.92959 -396.92959 -0.00030309322 -6.5748559e-06 -0.00015452786 -0.00074817695 -396.92959 0 150622 -396.92959 -396.92959 -5.7912575e-05 -0.00021696135 -9.0679249e-05 0.00013390287 -396.92959 0 Loop time of 1.1832 on 1 procs for 600 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.929368582 -396.929590722 -396.929590722 Force two-norm initial, final = 0.571412 9.68369e-07 Force max component initial, final = 0.48321 2.04103e-07 Final line search alpha, max atom move = 1 2.04103e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0236 | 1.0236 | 1.0236 | 0.0 | 86.51 Neigh | 0.0079215 | 0.0079215 | 0.0079215 | 0.0 | 0.67 Comm | 0.064713 | 0.064713 | 0.064713 | 0.0 | 5.47 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.05 Other | | 0.08619 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 150622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150622 -396.93834 -396.93834 -33.647254 -478.42888 375.37644 2.1106786 -396.93834 0 150700 -396.93848 -396.93848 0.31284695 2.8240384 -1.9015096 0.016012084 -396.93848 0 150800 -396.93848 -396.93848 0.61765992 0.82633002 0.64350747 0.38314227 -396.93848 0 150900 -396.93848 -396.93848 0.072312881 0.085038233 0.076313335 0.055587076 -396.93848 0 151000 -396.93848 -396.93848 -0.0020186787 0.00017872617 0.0011412284 -0.0073759905 -396.93848 0 151100 -396.93848 -396.93848 -1.3292386e-05 -9.2039904e-06 -1.6831843e-05 -1.3841325e-05 -396.93848 0 151171 -396.93848 -396.93848 1.8871643e-08 2.4644093e-08 -1.4648437e-08 4.6619273e-08 -396.93848 0 Loop time of 0.88339 on 1 procs for 549 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.938338987 -396.938477354 -396.938477354 Force two-norm initial, final = 0.530647 5.95164e-11 Force max component initial, final = 0.417396 4.06706e-11 Final line search alpha, max atom move = 1 4.06706e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75995 | 0.75995 | 0.75995 | 0.0 | 86.03 Neigh | 0.023687 | 0.023687 | 0.023687 | 0.0 | 2.68 Comm | 0.030154 | 0.030154 | 0.030154 | 0.0 | 3.41 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.07 Other | | 0.06887 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151171 -396.90935 -396.90935 110.54457 77.40842 125.43223 128.79305 -396.90935 0 151200 -396.90938 -396.90938 -12.454106 1.2180594 -15.802317 -22.778061 -396.90938 0 151300 -396.90938 -396.90938 -0.84281828 -1.1828909 -0.96551132 -0.38005264 -396.90938 0 151400 -396.90938 -396.90938 -0.85079874 -0.06611393 -0.96378763 -1.5224946 -396.90938 0 151500 -396.90938 -396.90938 -0.52010578 -0.32382004 -0.6565194 -0.57997788 -396.90938 0 151600 -396.90938 -396.90938 -0.03507586 -0.13849538 -0.01204387 0.045311668 -396.90938 0 151700 -396.90938 -396.90938 0.00078817381 0.00051315101 0.0016889881 0.00016238229 -396.90938 0 151800 -396.90938 -396.90938 -7.0617712e-07 -3.387626e-06 1.1382281e-05 -1.0113186e-05 -396.90938 0 151900 -396.90938 -396.90938 -1.6120683e-07 8.433722e-08 -6.9304128e-08 -4.9865359e-07 -396.90938 0 151997 -396.90938 -396.90938 1.1971637e-08 4.9326807e-08 -2.6813303e-08 1.3401407e-08 -396.90938 0 Loop time of 1.14621 on 1 procs for 826 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.909347077 -396.909378424 -396.909378424 Force two-norm initial, final = 0.171235 5.09613e-11 Force max component initial, final = 0.11236 4.30364e-11 Final line search alpha, max atom move = 1 4.30364e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94934 | 0.94934 | 0.94934 | 0.0 | 82.82 Neigh | 0.0041697 | 0.0041697 | 0.0041697 | 0.0 | 0.36 Comm | 0.027815 | 0.027815 | 0.027815 | 0.0 | 2.43 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.08 Other | | 0.1638 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151997 -396.89113 -396.89113 49.771491 -382.44934 408.53023 123.23359 -396.89113 0 152000 -396.89124 -396.89124 10.320955 5.7864024 6.2408325 18.93563 -396.89124 0 152100 -396.89127 -396.89127 -0.71995285 -3.0895132 -1.0909617 2.0206163 -396.89127 0 152200 -396.89127 -396.89127 0.27583453 0.14630232 0.23034134 0.45085994 -396.89127 0 152300 -396.89127 -396.89127 0.030875823 0.062345781 0.087236662 -0.056954974 -396.89127 0 152400 -396.89127 -396.89127 -0.0016663564 -0.0012390945 -0.0019420335 -0.0018179413 -396.89127 0 152500 -396.89127 -396.89127 5.659197e-09 -2.3223683e-08 -5.5226281e-09 4.5723903e-08 -396.89127 0 152600 -396.89127 -396.89127 -2.0802237e-08 -1.1955242e-08 -1.9288753e-08 -3.1162716e-08 -396.89127 0 152605 -396.89127 -396.89127 3.0221856e-09 3.8155455e-09 -3.9696742e-09 9.2206854e-09 -396.89127 0 Loop time of 0.718861 on 1 procs for 608 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 = -396.891131277 -396.891273275 -396.891273275 Force two-norm initial, final = 0.500219 9.98827e-12 Force max component initial, final = 0.356433 8.04467e-12 Final line search alpha, max atom move = 1 8.04467e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60018 | 0.60018 | 0.60018 | 0.0 | 83.49 Neigh | 0.0381 | 0.0381 | 0.0381 | 0.0 | 5.30 Comm | 0.018695 | 0.018695 | 0.018695 | 0.0 | 2.60 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.09 Other | | 0.06105 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152605 -396.84911 -396.84911 140.26391 -265.98005 445.22866 241.5431 -396.84911 0 152700 -396.84933 -396.84933 15.799236 16.847217 20.989486 9.5610056 -396.84933 0 152800 -396.84933 -396.84933 0.15416733 0.2230932 0.5874911 -0.34808232 -396.84933 0 152900 -396.84933 -396.84933 0.16758853 -0.44653369 -0.012966097 0.96226538 -396.84933 0 153000 -396.84933 -396.84933 -0.00343232 0.018710387 -0.0051278781 -0.023879469 -396.84933 0 153100 -396.84933 -396.84933 -0.0015331769 -0.0020549635 0.00017737338 -0.0027219407 -396.84933 0 153143 -396.84933 -396.84933 3.9763952e-06 -1.6717389e-05 1.4299292e-05 1.4347282e-05 -396.84933 0 Loop time of 0.555506 on 1 procs for 538 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 = -396.849108976 -396.849330705 -396.849330705 Force two-norm initial, final = 0.500473 8.3051e-08 Force max component initial, final = 0.388464 2.3812e-08 Final line search alpha, max atom move = 1 2.3812e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46966 | 0.46966 | 0.46966 | 0.0 | 84.55 Neigh | 0.017244 | 0.017244 | 0.017244 | 0.0 | 3.10 Comm | 0.016822 | 0.016822 | 0.016822 | 0.0 | 3.03 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.10 Other | | 0.05113 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 153143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153143 -396.78939 -396.78939 277.87511 -99.030705 448.5123 484.14375 -396.78939 0 153200 -396.7902 -396.7902 10.449732 38.393902 -2.9477695 -4.0969354 -396.7902 0 153300 -396.79023 -396.79023 2.7892293 1.7673825 1.8981377 4.7021676 -396.79023 0 153400 -396.79024 -396.79024 -0.34021268 -2.7274212 2.0438527 -0.33706954 -396.79024 0 153500 -396.79024 -396.79024 0.00085757208 -0.0094965721 -0.0054144729 0.017483761 -396.79024 0 153600 -396.79024 -396.79024 -0.00014070163 -0.00074215373 -0.0004569235 0.00077697234 -396.79024 0 153617 -396.79024 -396.79024 0.00039019808 -0.00089982087 0.0021764573 -0.00010604216 -396.79024 0 Loop time of 0.768398 on 1 procs for 474 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.78938827 -396.79023694 -396.79023694 Force two-norm initial, final = 0.59062 2.06712e-06 Force max component initial, final = 0.422456 1.89914e-06 Final line search alpha, max atom move = 1 1.89914e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6476 | 0.6476 | 0.6476 | 0.0 | 84.28 Neigh | 0.037028 | 0.037028 | 0.037028 | 0.0 | 4.82 Comm | 0.016567 | 0.016567 | 0.016567 | 0.0 | 2.16 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.06 Other | | 0.06662 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153617 -396.72632 -396.72632 365.74073 -12.821597 402.09698 707.94681 -396.72632 0 153700 -396.72832 -396.72832 -7.9972046 -30.01306 0.85427796 5.1671684 -396.72832 0 153800 -396.72833 -396.72833 1.4033533 1.487817 2.9681934 -0.2459505 -396.72833 0 153900 -396.72833 -396.72833 -0.025143708 -0.033898931 -0.026171584 -0.01536061 -396.72833 0 154000 -396.72833 -396.72833 -0.00015529603 -0.00017217513 -0.00017368476 -0.00012002819 -396.72833 0 154086 -396.72833 -396.72833 2.1506833e-06 5.8005688e-06 -1.5635149e-06 2.2149959e-06 -396.72833 0 Loop time of 0.509041 on 1 procs for 469 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.726316397 -396.728333642 -396.728333642 Force two-norm initial, final = 0.728231 5.5984e-09 Force max component initial, final = 0.617861 5.06431e-09 Final line search alpha, max atom move = 1 5.06431e-09 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42013 | 0.42013 | 0.42013 | 0.0 | 82.53 Neigh | 0.026804 | 0.026804 | 0.026804 | 0.0 | 5.27 Comm | 0.015837 | 0.015837 | 0.015837 | 0.0 | 3.11 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.10 Other | | 0.04569 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154086 -396.67044 -396.67044 249.71075 -188.11053 316.79634 620.44644 -396.67044 0 154100 -396.67173 -396.67173 -22.185733 87.063179 -187.80846 34.188081 -396.67173 0 154200 -396.67202 -396.67202 1.2214331 -7.6627773 5.9268696 5.400207 -396.67202 0 154300 -396.67202 -396.67202 -0.063082239 -0.22014821 -1.020269 1.0511705 -396.67202 0 154400 -396.67202 -396.67202 -0.00042486179 0.0006164853 0.00028182979 -0.0021729005 -396.67202 0 154500 -396.67202 -396.67202 5.2910333e-08 1.0752726e-07 2.1256209e-08 2.9947531e-08 -396.67202 0 154600 -396.67202 -396.67202 -2.1451402e-08 4.1610769e-08 -2.5954915e-08 -8.0010061e-08 -396.67202 0 154668 -396.67202 -396.67202 2.6003083e-09 3.3000497e-09 2.9631638e-09 1.5377113e-09 -396.67202 0 Loop time of 0.642546 on 1 procs for 582 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 = -396.670444553 -396.672024435 -396.672024435 Force two-norm initial, final = 0.64485 4.61889e-12 Force max component initial, final = 0.541639 2.88194e-12 Final line search alpha, max atom move = 1 2.88194e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5382 | 0.5382 | 0.5382 | 0.0 | 83.76 Neigh | 0.025207 | 0.025207 | 0.025207 | 0.0 | 3.92 Comm | 0.019507 | 0.019507 | 0.019507 | 0.0 | 3.04 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.10 Other | | 0.05885 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154668 -396.62226 -396.62226 104.34707 -361.06865 224.47057 449.63927 -396.62226 0 154700 -396.62305 -396.62305 -32.144542 -35.62273 -7.3567918 -53.454106 -396.62305 0 154800 -396.62311 -396.62311 -0.15217176 -0.52217926 -2.4469857 2.5126497 -396.62311 0 154900 -396.62311 -396.62311 -0.2169034 0.063063183 1.0685339 -1.7823073 -396.62311 0 155000 -396.62311 -396.62311 -0.072978989 -0.66382025 0.12983378 0.3150495 -396.62311 0 155100 -396.62311 -396.62311 -0.0060183952 -0.012722037 0.0033357822 -0.0086689303 -396.62311 0 155151 -396.62311 -396.62311 0.0026167103 -0.0030071946 0.0045398884 0.006317437 -396.62311 0 Loop time of 0.662243 on 1 procs for 483 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 = -396.622264978 -396.623106245 -396.623106245 Force two-norm initial, final = 0.548647 8.55665e-06 Force max component initial, final = 0.392601 5.51526e-06 Final line search alpha, max atom move = 1 5.51526e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55638 | 0.55638 | 0.55638 | 0.0 | 84.01 Neigh | 0.018347 | 0.018347 | 0.018347 | 0.0 | 2.77 Comm | 0.016316 | 0.016316 | 0.016316 | 0.0 | 2.46 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.08 Other | | 0.07058 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 155151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155151 -396.58478 -396.58478 30.531687 -339.77256 136.64016 294.72747 -396.58478 0 155200 -396.58514 -396.58514 -6.8169143 -10.230228 -12.700087 2.4795715 -396.58514 0 155300 -396.58515 -396.58515 0.48745483 -0.3371829 0.76604998 1.0334974 -396.58515 0 155400 -396.58515 -396.58515 1.7607974 3.6445633 1.4808078 0.15702107 -396.58515 0 155500 -396.58515 -396.58515 0.29828519 0.51889234 -0.18770361 0.56366686 -396.58515 0 155600 -396.58515 -396.58515 0.15869667 0.19969652 0.17999864 0.096394852 -396.58515 0 155700 -396.58515 -396.58515 0.012320822 0.011200893 0.012791116 0.012970456 -396.58515 0 155800 -396.58515 -396.58515 0.0064413238 0.0024431213 0.0043861103 0.01249474 -396.58515 0 155900 -396.58515 -396.58515 2.6746044e-06 1.0904176e-05 -3.0953899e-06 2.1502665e-07 -396.58515 0 156000 -396.58515 -396.58515 5.507117e-09 3.5076513e-09 4.2374688e-09 8.7762309e-09 -396.58515 0 156002 -396.58515 -396.58515 -9.3680717e-09 1.8488606e-08 -1.6826711e-07 1.2167429e-07 -396.58515 0 Loop time of 1.65734 on 1 procs for 851 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.584784213 -396.585151991 -396.585151991 Force two-norm initial, final = 0.414738 1.83235e-10 Force max component initial, final = 0.296698 1.46928e-10 Final line search alpha, max atom move = 1 1.46928e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4315 | 1.4315 | 1.4315 | 0.0 | 86.38 Neigh | 0.019691 | 0.019691 | 0.019691 | 0.0 | 1.19 Comm | 0.026279 | 0.026279 | 0.026279 | 0.0 | 1.59 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.06 Other | | 0.1787 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 156002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156002 -396.56297 -396.56297 -5.3284773 -199.76467 46.697676 137.08156 -396.56297 0 156100 -396.56305 -396.56305 2.3389225 2.7682246 4.4937528 -0.24520991 -396.56305 0 156200 -396.56305 -396.56305 0.82019568 0.29898562 1.5530811 0.60852036 -396.56305 0 156300 -396.56306 -396.56306 0.96477868 -0.75925061 1.6025036 2.0510831 -396.56306 0 156400 -396.56306 -396.56306 0.49980289 0.6532641 0.45815961 0.38798495 -396.56306 0 156500 -396.56306 -396.56306 -0.0011726632 -0.0030337814 0.0012068048 -0.0016910129 -396.56306 0 156600 -396.56306 -396.56306 0.00059217892 0.0032919779 -0.003478777 0.0019633358 -396.56306 0 156700 -396.56306 -396.56306 -9.4429986e-07 -7.2010029e-06 5.3825359e-06 -1.0144326e-06 -396.56306 0 156800 -396.56306 -396.56306 -1.9370423e-08 -6.4264433e-08 3.2012548e-08 -2.5859385e-08 -396.56306 0 156845 -396.56306 -396.56306 5.1515936e-09 9.4743064e-09 -8.1168408e-11 6.0616428e-09 -396.56306 0 Loop time of 1.23523 on 1 procs for 843 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.562968556 -396.563055629 -396.563055629 Force two-norm initial, final = 0.217091 1.09382e-11 Force max component initial, final = 0.174446 8.27453e-12 Final line search alpha, max atom move = 1 8.27453e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0548 | 1.0548 | 1.0548 | 0.0 | 85.40 Neigh | 0.032002 | 0.032002 | 0.032002 | 0.0 | 2.59 Comm | 0.039824 | 0.039824 | 0.039824 | 0.0 | 3.22 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.07 Other | | 0.1075 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 156845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156845 -396.55981 -396.55981 -37.352213 -23.286566 -48.077873 -40.692201 -396.55981 0 156900 -396.55984 -396.55984 -3.85175 2.9150522 -9.1347326 -5.3355695 -396.55984 0 157000 -396.55984 -396.55984 -1.3965147 0.20066314 -3.1254174 -1.2647899 -396.55984 0 157100 -396.55984 -396.55984 0.098172695 0.14955956 -0.48707253 0.63203105 -396.55984 0 157200 -396.55984 -396.55984 0.061680474 0.072307553 0.053103893 0.059629978 -396.55984 0 157300 -396.55984 -396.55984 0.0063710632 0.01925896 0.003976723 -0.0041224936 -396.55984 0 157400 -396.55984 -396.55984 9.0312223e-07 1.5808253e-05 2.3293558e-05 -3.6392444e-05 -396.55984 0 157500 -396.55984 -396.55984 5.5216714e-07 5.1497035e-07 6.0001888e-07 5.4151219e-07 -396.55984 0 157600 -396.55984 -396.55984 9.7664248e-08 8.0352088e-08 1.8610529e-08 1.9403013e-07 -396.55984 0 157700 -396.55984 -396.55984 5.2048348e-09 5.6262922e-09 5.7825726e-09 4.2056395e-09 -396.55984 0 157705 -396.55984 -396.55984 -6.5516823e-09 -9.5251794e-09 3.4928124e-09 -1.362268e-08 -396.55984 0 Loop time of 1.45755 on 1 procs for 860 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.559813639 -396.559842353 -396.559842353 Force two-norm initial, final = 0.0611226 1.54759e-11 Force max component initial, final = 0.0419845 1.18959e-11 Final line search alpha, max atom move = 1 1.18959e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.198 | 1.198 | 1.198 | 0.0 | 82.19 Neigh | 0.0026572 | 0.0026572 | 0.0026572 | 0.0 | 0.18 Comm | 0.062056 | 0.062056 | 0.062056 | 0.0 | 4.26 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.07 Other | | 0.1936 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157705 -396.5751 -396.5751 -76.756719 143.25585 -143.78647 -229.73954 -396.5751 0 157800 -396.57534 -396.57534 0.49659538 0.33467178 1.0686364 0.086477995 -396.57534 0 157900 -396.57534 -396.57534 0.85373342 0.66910951 0.34023076 1.55186 -396.57534 0 158000 -396.57534 -396.57534 0.36119888 0.47877801 0.51823193 0.086586692 -396.57534 0 158100 -396.57534 -396.57534 0.31852308 0.039040898 0.71137514 0.20515321 -396.57534 0 158200 -396.57534 -396.57534 -0.026380369 -0.046924258 -0.0044907631 -0.027726084 -396.57534 0 158281 -396.57534 -396.57534 0.00058781093 -0.0059660151 -0.0045030077 0.012232456 -396.57534 0 Loop time of 0.734314 on 1 procs for 576 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.57510273 -396.575344473 -396.575344473 Force two-norm initial, final = 0.272302 1.26521e-05 Force max component initial, final = 0.200616 1.06823e-05 Final line search alpha, max atom move = 1 1.06823e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62911 | 0.62911 | 0.62911 | 0.0 | 85.67 Neigh | 0.017313 | 0.017313 | 0.017313 | 0.0 | 2.36 Comm | 0.020513 | 0.020513 | 0.020513 | 0.0 | 2.79 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.10 Other | | 0.06652 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 158281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158281 -396.6061 -396.6061 -138.1564 236.42736 -237.51947 -413.37709 -396.6061 0 158300 -396.60672 -396.60672 -1.2603858 2.6297328 -5.0034024 -1.4074879 -396.60672 0 158400 -396.60681 -396.60681 -1.4639092 -1.78708 -1.5847116 -1.0199358 -396.60681 0 158500 -396.60681 -396.60681 -0.29602635 -0.57149539 -0.48657181 0.16998816 -396.60681 0 158600 -396.60681 -396.60681 -0.00013692223 -0.0060870384 0.0043376599 0.0013386119 -396.60681 0 158700 -396.60681 -396.60681 -0.00033171196 -0.00035231243 -0.00032475839 -0.00031806504 -396.60681 0 158800 -396.60681 -396.60681 1.0492735e-08 7.2498854e-09 1.47233e-08 9.5050188e-09 -396.60681 0 158866 -396.60681 -396.60681 6.7449923e-09 1.0863608e-08 4.6717974e-09 4.6995718e-09 -396.60681 0 Loop time of 0.911279 on 1 procs for 585 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.606097001 -396.606812402 -396.606812402 Force two-norm initial, final = 0.472555 1.15575e-11 Force max component initial, final = 0.36095 9.48301e-12 Final line search alpha, max atom move = 1 9.48301e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74086 | 0.74086 | 0.74086 | 0.0 | 81.30 Neigh | 0.022848 | 0.022848 | 0.022848 | 0.0 | 2.51 Comm | 0.048459 | 0.048459 | 0.048459 | 0.0 | 5.32 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.08 Other | | 0.09826 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158866 -396.64998 -396.64998 -255.35078 159.30274 -333.34754 -592.00755 -396.64998 0 158900 -396.65135 -396.65135 6.1107309 2.6240076 5.3063047 10.40188 -396.65135 0 159000 -396.65144 -396.65144 0.38569109 -3.8953074 1.1477546 3.9046261 -396.65144 0 159100 -396.65144 -396.65144 -0.054769361 -0.8824017 -0.10802008 0.82611369 -396.65144 0 159200 -396.65144 -396.65144 0.022884011 0.033977582 0.020334591 0.014339861 -396.65144 0 159300 -396.65144 -396.65144 6.8244979e-05 3.5194676e-05 8.0998595e-05 8.8541665e-05 -396.65144 0 159400 -396.65144 -396.65144 -4.4092149e-06 -9.3451395e-06 -5.506863e-06 1.6243578e-06 -396.65144 0 159500 -396.65144 -396.65144 -1.5089609e-08 -2.4292085e-08 -1.0702415e-09 -1.9906501e-08 -396.65144 0 159562 -396.65144 -396.65144 -1.6478847e-08 -2.6774251e-08 -1.3685798e-08 -8.9764918e-09 -396.65144 0 Loop time of 1.20934 on 1 procs for 696 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.649976812 -396.651443179 -396.651443179 Force two-norm initial, final = 0.622379 2.78825e-11 Force max component initial, final = 0.516862 2.33673e-11 Final line search alpha, max atom move = 1 2.33673e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0348 | 1.0348 | 1.0348 | 0.0 | 85.57 Neigh | 0.036184 | 0.036184 | 0.036184 | 0.0 | 2.99 Comm | 0.026333 | 0.026333 | 0.026333 | 0.0 | 2.18 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.07 Other | | 0.111 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159562 -396.70541 -396.70541 -373.22452 20.870653 -425.16464 -715.37957 -396.70541 0 159600 -396.70741 -396.70741 -16.786816 -50.452966 -21.097029 21.189548 -396.70741 0 159700 -396.70754 -396.70754 2.6488605 2.177974 7.8564632 -2.0878555 -396.70754 0 159800 -396.70754 -396.70754 0.32280496 0.95402272 -0.025115778 0.039507935 -396.70754 0 159900 -396.70754 -396.70754 0.33212713 0.11535036 -0.0090420158 0.89007305 -396.70754 0 160000 -396.70754 -396.70754 -0.0183837 -0.015692174 -0.022745279 -0.016713648 -396.70754 0 160037 -396.70754 -396.70754 -0.0050660424 -0.00710966 -0.0070567288 -0.0010317383 -396.70754 0 Loop time of 0.995161 on 1 procs for 475 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.705412781 -396.707537644 -396.707537644 Force two-norm initial, final = 0.744086 1.08184e-05 Force max component initial, final = 0.624441 6.20347e-06 Final line search alpha, max atom move = 1 6.20347e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79017 | 0.79017 | 0.79017 | 0.0 | 79.40 Neigh | 0.050502 | 0.050502 | 0.050502 | 0.0 | 5.07 Comm | 0.044389 | 0.044389 | 0.044389 | 0.0 | 4.46 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.05 Other | | 0.1095 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 52 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 : 160037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160037 -396.76629 -396.76629 -310.92679 102.87229 -492.28093 -543.37174 -396.76629 0 160100 -396.7674 -396.7674 3.4061473 6.6887603 6.3960361 -2.8663546 -396.7674 0 160200 -396.76743 -396.76743 0.77798179 0.51119358 0.97260576 0.85014602 -396.76743 0 160300 -396.76743 -396.76743 0.74333198 1.3073438 0.15326947 0.76938264 -396.76743 0 160400 -396.76743 -396.76743 0.15746841 0.048006445 0.15088769 0.27351111 -396.76743 0 160500 -396.76743 -396.76743 -0.025780449 -0.034590149 -0.01464383 -0.028107368 -396.76743 0 160563 -396.76743 -396.76743 0.00048480283 0.0006020042 -0.001721055 0.0025734593 -396.76743 0 Loop time of 1.10334 on 1 procs for 526 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.766292586 -396.767434009 -396.767434009 Force two-norm initial, final = 0.657298 3.73003e-06 Force max component initial, final = 0.474163 2.24563e-06 Final line search alpha, max atom move = 1 2.24563e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91626 | 0.91626 | 0.91626 | 0.0 | 83.04 Neigh | 0.043897 | 0.043897 | 0.043897 | 0.0 | 3.98 Comm | 0.079667 | 0.079667 | 0.079667 | 0.0 | 7.22 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.05 Other | | 0.06289 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160563 -396.81448 -396.81448 -132.07654 340.92314 -508.73641 -228.41634 -396.81448 0 160600 -396.81474 -396.81474 -0.60969469 -2.3193015 0.57050756 -0.080290168 -396.81474 0 160700 -396.81475 -396.81475 -0.63769353 1.1191411 -0.64349795 -2.3887237 -396.81475 0 160800 -396.81475 -396.81475 -1.4810817 -1.7465447 -0.1229701 -2.5737302 -396.81475 0 160900 -396.81475 -396.81475 -0.70992507 -1.2926848 -0.11469851 -0.72239189 -396.81475 0 161000 -396.81475 -396.81475 -0.022853356 -0.11071711 0.036125757 0.0060312853 -396.81475 0 161100 -396.81475 -396.81475 2.5813295e-06 -0.0030584147 0.0016511012 0.0014150575 -396.81475 0 161200 -396.81475 -396.81475 -2.440998e-06 -2.1770516e-05 -0.0001160577 0.00013050523 -396.81475 0 161300 -396.81475 -396.81475 -9.7101421e-08 -1.0972214e-06 8.4663688e-07 -4.0719696e-08 -396.81475 0 161400 -396.81475 -396.81475 3.9978253e-09 4.8920814e-09 5.0539635e-09 2.0474311e-09 -396.81475 0 161500 -396.81475 -396.81475 -2.1638764e-09 -6.479658e-09 2.314456e-09 -2.3264273e-09 -396.81475 0 161503 -396.81475 -396.81475 -5.345691e-11 7.8493151e-10 -9.8280406e-10 3.7501828e-11 -396.81475 0 Loop time of 1.16852 on 1 procs for 940 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.814483346 -396.814748033 -396.814748033 Force two-norm initial, final = 0.571673 1.44628e-12 Force max component initial, final = 0.443846 8.57662e-13 Final line search alpha, max atom move = 1 8.57662e-13 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9752 | 0.9752 | 0.9752 | 0.0 | 83.46 Neigh | 0.013207 | 0.013207 | 0.013207 | 0.0 | 1.13 Comm | 0.027511 | 0.027511 | 0.027511 | 0.0 | 2.35 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.08 Other | | 0.1515 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 161503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161503 -396.83904 -396.83904 -31.302928 473.79559 -483.54985 -84.154518 -396.83904 0 161600 -396.83922 -396.83922 -0.20190956 -0.4026603 -1.5768078 1.3737395 -396.83922 0 161700 -396.83922 -396.83922 0.00016368875 0.23637857 -0.26766286 0.031775358 -396.83922 0 161800 -396.83922 -396.83922 0.15411143 0.23882947 0.121443 0.10206183 -396.83922 0 161900 -396.83922 -396.83922 -0.0047380352 -0.030229596 -0.032895209 0.0489107 -396.83922 0 162000 -396.83922 -396.83922 -0.00037718867 -0.0018816611 -0.0013233149 0.00207341 -396.83922 0 162100 -396.83922 -396.83922 -0.00028904297 -0.0010527815 -0.0004141824 0.00059983502 -396.83922 0 162144 -396.83922 -396.83922 -8.2916382e-06 -1.1638709e-05 -5.3345148e-08 -1.3182861e-05 -396.83922 0 Loop time of 1.07538 on 1 procs for 641 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 = -396.839040031 -396.839215916 -396.839215916 Force two-norm initial, final = 0.595242 2.48234e-08 Force max component initial, final = 0.421837 1.15006e-08 Final line search alpha, max atom move = 1 1.15006e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94767 | 0.94767 | 0.94767 | 0.0 | 88.12 Neigh | 0.0049336 | 0.0049336 | 0.0049336 | 0.0 | 0.46 Comm | 0.034116 | 0.034116 | 0.034116 | 0.0 | 3.17 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.06 Other | | 0.08789 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162144 -396.83803 -396.83803 44.937281 549.71576 -428.25643 13.352513 -396.83803 0 162200 -396.8382 -396.8382 -0.25750173 -0.1663698 -0.15205026 -0.45408514 -396.8382 0 162300 -396.8382 -396.8382 0.046354276 -0.15165692 0.22987858 0.060841173 -396.8382 0 162400 -396.8382 -396.8382 0.0041760717 -0.0027001151 0.010905624 0.004322706 -396.8382 0 162478 -396.8382 -396.8382 -2.820212e-05 -4.8126906e-05 -1.2817202e-06 -3.5197734e-05 -396.8382 0 Loop time of 0.372953 on 1 procs for 334 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.838025479 -396.838198303 -396.838198303 Force two-norm initial, final = 0.60805 6.73525e-08 Force max component initial, final = 0.479548 4.19681e-08 Final line search alpha, max atom move = 1 4.19681e-08 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3244 | 0.3244 | 0.3244 | 0.0 | 86.98 Neigh | 0.0020878 | 0.0020878 | 0.0020878 | 0.0 | 0.56 Comm | 0.010774 | 0.010774 | 0.010774 | 0.0 | 2.89 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.10 Other | | 0.03527 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 162478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162478 -396.81162 -396.81162 131.21514 585.39232 -354.13338 162.38647 -396.81162 0 162500 -396.81185 -396.81185 -0.24322912 21.42528 8.8967477 -31.051715 -396.81185 0 162600 -396.81186 -396.81186 -5.9274372 -7.4126157 -3.4158057 -6.9538903 -396.81186 0 162700 -396.81186 -396.81186 0.079953043 -0.11927628 0.53551039 -0.17637498 -396.81186 0 162800 -396.81186 -396.81186 0.068803991 0.63327893 -0.045097171 -0.38176979 -396.81186 0 162900 -396.81186 -396.81186 0.001213621 -0.002609438 0.0033455461 0.002904755 -396.81186 0 162962 -396.81186 -396.81186 2.6837281e-05 5.2922698e-05 3.381083e-05 -6.2216842e-06 -396.81186 0 Loop time of 0.743935 on 1 procs for 484 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 = -396.811616026 -396.811861066 -396.811861066 Force two-norm initial, final = 0.614128 3.63075e-07 Force max component initial, final = 0.510687 1.0236e-07 Final line search alpha, max atom move = 1 1.0236e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63919 | 0.63919 | 0.63919 | 0.0 | 85.92 Neigh | 0.010144 | 0.010144 | 0.010144 | 0.0 | 1.36 Comm | 0.021127 | 0.021127 | 0.021127 | 0.0 | 2.84 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.07 Other | | 0.07287 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 162962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162962 -396.76019 -396.76019 215.89896 549.68715 -275.29533 373.30505 -396.76019 0 163000 -396.76084 -396.76084 -2.394863 -8.8005265 2.9995903 -1.3836528 -396.76084 0 163100 -396.76087 -396.76087 -6.8650402 -10.585383 3.6383481 -13.648086 -396.76087 0 163200 -396.76087 -396.76087 -1.5008646 -2.0679653 -0.71825854 -1.7163699 -396.76087 0 163300 -396.76087 -396.76087 -0.83366754 0.21133197 -1.5404619 -1.1718727 -396.76087 0 163400 -396.76087 -396.76087 -0.084322569 -0.054045038 -0.12301591 -0.075906761 -396.76087 0 163500 -396.76087 -396.76087 -0.00017325303 0.0012935377 -7.8102765e-05 -0.001735194 -396.76087 0 163600 -396.76087 -396.76087 -1.8772288e-05 -3.2278551e-05 -5.0051866e-05 2.6013551e-05 -396.76087 0 163700 -396.76087 -396.76087 -3.8578091e-06 -3.5384595e-05 2.6983641e-05 -3.1724735e-06 -396.76087 0 163766 -396.76087 -396.76087 -1.5453787e-08 -1.1172214e-08 -6.6991251e-09 -2.8490024e-08 -396.76087 0 Loop time of 0.950764 on 1 procs for 804 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.76018914 -396.760871702 -396.760871702 Force two-norm initial, final = 0.632323 5.03266e-11 Force max component initial, final = 0.479584 2.4857e-11 Final line search alpha, max atom move = 1 2.4857e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81903 | 0.81903 | 0.81903 | 0.0 | 86.14 Neigh | 0.022863 | 0.022863 | 0.022863 | 0.0 | 2.40 Comm | 0.025944 | 0.025944 | 0.025944 | 0.0 | 2.73 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.09 Other | | 0.08186 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 44 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 : 163766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163766 -396.6847 -396.6847 241.20007 404.87812 -231.45596 550.17804 -396.6847 0 163800 -396.68591 -396.68591 22.836972 -18.708143 68.840308 18.37875 -396.68591 0 163900 -396.68601 -396.68601 -1.5392501 -1.5967198 -5.1255001 2.1044697 -396.68601 0 164000 -396.68601 -396.68601 -0.95252868 -1.1227157 -1.0974194 -0.63745095 -396.68601 0 164100 -396.68601 -396.68601 0.21241771 0.020908145 1.336618 -0.72027303 -396.68601 0 164200 -396.68601 -396.68601 -0.016599397 -0.013054262 -0.023461718 -0.013282211 -396.68601 0 164300 -396.68601 -396.68601 -0.0001679549 -0.00019316001 -0.00013124404 -0.00017946065 -396.68601 0 164400 -396.68601 -396.68601 -1.0502443e-05 -1.1418316e-05 -1.0595272e-05 -9.4937423e-06 -396.68601 0 164500 -396.68601 -396.68601 -1.7912618e-07 9.5863177e-08 -2.8737852e-07 -3.458632e-07 -396.68601 0 164600 -396.68601 -396.68601 1.5274608e-08 3.3220705e-09 5.7641325e-08 -1.5139571e-08 -396.68601 0 164620 -396.68601 -396.68601 7.6255773e-09 8.0923409e-09 1.270185e-08 2.0825416e-09 -396.68601 0 Loop time of 1.48562 on 1 procs for 854 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 = -396.684698883 -396.686012528 -396.686012528 Force two-norm initial, final = 0.640781 1.49819e-11 Force max component initial, final = 0.480094 1.10887e-11 Final line search alpha, max atom move = 1 1.10887e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1858 | 1.1858 | 1.1858 | 0.0 | 79.82 Neigh | 0.11837 | 0.11837 | 0.11837 | 0.0 | 7.97 Comm | 0.076643 | 0.076643 | 0.076643 | 0.0 | 5.16 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.06 Other | | 0.1037 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164620 -396.58516 -396.58516 180.75307 170.79424 -235.82305 607.28803 -396.58516 0 164700 -396.58665 -396.58665 -0.60640853 -1.2442 -0.7502944 0.17526886 -396.58665 0 164800 -396.58665 -396.58665 -1.3861799 -0.51880528 -3.3712343 -0.26850018 -396.58665 0 164900 -396.58665 -396.58665 -0.25500481 -0.31411289 -0.56007423 0.10917269 -396.58665 0 165000 -396.58665 -396.58665 0.063507524 0.017307777 0.096649381 0.076565412 -396.58665 0 165100 -396.58665 -396.58665 -0.00012798074 -0.0001267952 -0.0001537859 -0.00010336112 -396.58665 0 165200 -396.58665 -396.58665 3.0514685e-07 3.2759104e-07 3.1605122e-07 2.7179829e-07 -396.58665 0 165238 -396.58665 -396.58665 3.9263818e-08 2.9391086e-08 6.4564211e-08 2.3836158e-08 -396.58665 0 Loop time of 0.669672 on 1 procs for 618 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 = -396.585156264 -396.586653545 -396.586653545 Force two-norm initial, final = 0.6027 6.56887e-11 Force max component initial, final = 0.530034 5.63703e-11 Final line search alpha, max atom move = 1 5.63703e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57377 | 0.57377 | 0.57377 | 0.0 | 85.68 Neigh | 0.015826 | 0.015826 | 0.015826 | 0.0 | 2.36 Comm | 0.019221 | 0.019221 | 0.019221 | 0.0 | 2.87 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.10 Other | | 0.06008 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 165238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165238 -396.46197 -396.46197 139.89297 -41.989519 -210.18604 671.85447 -396.46197 0 165300 -396.46397 -396.46397 -3.0451776 -2.0080109 0.95670053 -8.0842225 -396.46397 0 165400 -396.46399 -396.46399 1.1728442 2.3619965 0.86602334 0.29051286 -396.46399 0 165500 -396.46399 -396.46399 0.78849475 1.6291751 0.12334102 0.61296818 -396.46399 0 165600 -396.46399 -396.46399 0.47234058 0.64049754 0.96653867 -0.19001447 -396.46399 0 165700 -396.46399 -396.46399 -0.012104575 -0.0076973113 -0.010713495 -0.017902918 -396.46399 0 165800 -396.46399 -396.46399 -0.00036728454 -0.00023698566 -0.00065134033 -0.00021352762 -396.46399 0 165900 -396.46399 -396.46399 -9.9838795e-07 -5.0354751e-07 -7.4472273e-06 4.955611e-06 -396.46399 0 166000 -396.46399 -396.46399 1.590722e-08 1.2576585e-08 1.0154222e-09 3.4129654e-08 -396.46399 0 166100 -396.46399 -396.46399 -1.1629579e-08 -1.5884446e-08 -1.4714754e-08 -4.2895361e-09 -396.46399 0 166129 -396.46399 -396.46399 4.298983e-10 -6.6390799e-09 -1.3333548e-09 9.2621295e-09 -396.46399 0 Loop time of 1.26042 on 1 procs for 891 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 = -396.46197007 -396.463993585 -396.463993585 Force two-norm initial, final = 0.634926 1.05123e-11 Force max component initial, final = 0.586479 8.08348e-12 Final line search alpha, max atom move = 1 8.08348e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0833 | 1.0833 | 1.0833 | 0.0 | 85.95 Neigh | 0.030315 | 0.030315 | 0.030315 | 0.0 | 2.41 Comm | 0.031466 | 0.031466 | 0.031466 | 0.0 | 2.50 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.08 Other | | 0.1141 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166129 -396.3216 -396.3216 146.75663 -200.32403 -163.39137 803.98529 -396.3216 0 166200 -396.32521 -396.32521 7.663008 4.3715881 14.295905 4.3215313 -396.32521 0 166300 -396.32524 -396.32524 7.7668067 0.50806786 4.7273538 18.064998 -396.32524 0 166400 -396.32526 -396.32526 9.0583353 2.6782462 14.000551 10.496209 -396.32526 0 166500 -396.32528 -396.32528 4.8603277 13.366701 11.973109 -10.758827 -396.32528 0 166600 -396.32528 -396.32528 -0.09579347 1.2242759 -1.5859619 0.074305654 -396.32528 0 166700 -396.32528 -396.32528 0.5838452 -0.33925294 0.67397691 1.4168116 -396.32528 0 166800 -396.32528 -396.32528 -0.53875493 -0.35031651 -0.36977606 -0.89617221 -396.32528 0 166900 -396.32528 -396.32528 -0.0051533293 -0.019434599 -0.0090379552 0.013012566 -396.32528 0 167000 -396.32528 -396.32528 0.00040381742 -0.0010114583 0.0012042749 0.0010186357 -396.32528 0 167100 -396.32528 -396.32528 1.4381676e-05 -8.0528597e-05 0.00018957112 -6.5897497e-05 -396.32528 0 167200 -396.32528 -396.32528 -1.0773382e-07 -1.5536014e-05 1.3987078e-05 1.2257346e-06 -396.32528 0 167213 -396.32528 -396.32528 3.8726781e-06 4.7717237e-06 5.1738743e-06 1.6724364e-06 -396.32528 0 Loop time of 1.87251 on 1 procs for 1084 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.321600249 -396.325279234 -396.325279234 Force two-norm initial, final = 0.765011 6.65702e-09 Force max component initial, final = 0.701926 4.51822e-09 Final line search alpha, max atom move = 1 4.51822e-09 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6327 | 1.6327 | 1.6327 | 0.0 | 87.19 Neigh | 0.041967 | 0.041967 | 0.041967 | 0.0 | 2.24 Comm | 0.062137 | 0.062137 | 0.062137 | 0.0 | 3.32 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.06 Other | | 0.1344 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 83 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167213 -396.17589 -396.17589 132.25436 -323.73084 -136.82673 857.32065 -396.17589 0 167300 -396.18068 -396.18068 0.23317584 -40.688226 62.94287 -21.555117 -396.18068 0 167400 -396.1807 -396.1807 -1.2435531 -1.8784777 0.47741995 -2.3296015 -396.1807 0 167500 -396.1807 -396.1807 -0.024591753 -0.098717265 0.096542956 -0.07160095 -396.1807 0 167600 -396.1807 -396.1807 0.0074168334 0.095721462 -0.048350924 -0.025120038 -396.1807 0 167700 -396.1807 -396.1807 0.00042058037 -0.00048531189 -0.0017199549 0.0034670079 -396.1807 0 167785 -396.1807 -396.1807 -6.9236512e-05 -7.0201293e-05 -8.0086429e-05 -5.7421813e-05 -396.1807 0 Loop time of 1.18141 on 1 procs for 572 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.175894847 -396.180697824 -396.180697824 Force two-norm initial, final = 0.8419 1.05822e-07 Force max component initial, final = 0.748654 6.99508e-08 Final line search alpha, max atom move = 1 6.99508e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0077 | 1.0077 | 1.0077 | 0.0 | 85.30 Neigh | 0.032511 | 0.032511 | 0.032511 | 0.0 | 2.75 Comm | 0.029988 | 0.029988 | 0.029988 | 0.0 | 2.54 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.05 Other | | 0.1105 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167785 -396.03162 -396.03162 94.891344 -374.02269 -109.48945 768.18617 -396.03162 0 167800 -396.0352 -396.0352 -0.047448918 40.258588 -87.555023 47.154088 -396.0352 0 167900 -396.0359 -396.0359 4.4859582 16.391149 -3.1718234 0.23854905 -396.0359 0 168000 -396.03591 -396.03591 0.13724942 -1.4347688 0.26284595 1.5836711 -396.03591 0 168100 -396.03591 -396.03591 0.025731934 -0.10600956 0.13003897 0.053166392 -396.03591 0 168200 -396.03591 -396.03591 -0.013181289 0.099230446 -0.15545699 0.016682672 -396.03591 0 168300 -396.03591 -396.03591 -0.0026042588 -0.0014505685 -0.0030480494 -0.0033141585 -396.03591 0 168400 -396.03591 -396.03591 -3.1302373e-05 0.00011723864 -0.00013741137 -7.373439e-05 -396.03591 0 168500 -396.03591 -396.03591 6.5277902e-07 5.9449568e-07 7.0481438e-07 6.5902699e-07 -396.03591 0 168544 -396.03591 -396.03591 1.7602613e-08 -3.8360596e-08 1.5760139e-08 7.5408295e-08 -396.03591 0 Loop time of 1.51209 on 1 procs for 759 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.031623715 -396.035909879 -396.035909879 Force two-norm initial, final = 0.784188 1.63062e-10 Force max component initial, final = 0.670984 6.58504e-11 Final line search alpha, max atom move = 1 6.58504e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2903 | 1.2903 | 1.2903 | 0.0 | 85.33 Neigh | 0.037183 | 0.037183 | 0.037183 | 0.0 | 2.46 Comm | 0.038403 | 0.038403 | 0.038403 | 0.0 | 2.54 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.05 Other | | 0.1453 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168544 -395.89221 -395.89221 90.228699 -348.89156 -67.74874 687.3264 -395.89221 0 168600 -395.89588 -395.89588 -27.848292 -28.891095 -73.623436 18.969656 -395.89588 0 168700 -395.89597 -395.89597 -5.2497099 -1.1615924 -11.529051 -3.0584866 -395.89597 0 168800 -395.89598 -395.89598 -2.1684489 -4.0054139 -1.2821626 -1.2177704 -395.89598 0 168900 -395.89598 -395.89598 1.1982151 1.4203423 1.2872787 0.88702448 -395.89598 0 169000 -395.89598 -395.89598 -0.0051758922 0.012214684 0.13032983 -0.15807219 -395.89598 0 169100 -395.89598 -395.89598 4.7024419e-05 -0.0002541005 0.00017466101 0.00022051274 -395.89598 0 169200 -395.89598 -395.89598 -2.8282219e-07 -3.8569511e-06 -7.8081587e-07 3.7893004e-06 -395.89598 0 169300 -395.89598 -395.89598 2.7353104e-07 1.1603456e-07 8.7981765e-07 -1.7525911e-07 -395.89598 0 169400 -395.89598 -395.89598 3.1712739e-08 3.528072e-08 3.8484688e-08 2.137281e-08 -395.89598 0 169486 -395.89598 -395.89598 1.3522303e-08 2.3128689e-08 1.8007959e-08 -5.6973843e-10 -395.89598 0 Loop time of 1.15994 on 1 procs for 942 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.892206514 -395.895979893 -395.895979893 Force two-norm initial, final = 0.70702 2.71011e-11 Force max component initial, final = 0.600494 2.02172e-11 Final line search alpha, max atom move = 1 2.02172e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94206 | 0.94206 | 0.94206 | 0.0 | 81.22 Neigh | 0.078876 | 0.078876 | 0.078876 | 0.0 | 6.80 Comm | 0.030958 | 0.030958 | 0.030958 | 0.0 | 2.67 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.09 Other | | 0.1068 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169486 -395.76352 -395.76352 100.23987 -295.40256 -29.507442 625.62961 -395.76352 0 169500 -395.76625 -395.76625 -361.27508 -419.37535 -328.7585 -335.69139 -395.76625 0 169600 -395.76682 -395.76682 -0.87055831 -0.83468565 -0.26557274 -1.5114165 -395.76682 0 169700 -395.76683 -395.76683 1.4265131 0.87924618 0.6456285 2.7546646 -395.76683 0 169800 -395.76683 -395.76683 1.1557657 2.4421115 0.2950685 0.7301171 -395.76683 0 169900 -395.76683 -395.76683 0.35017807 1.079716 -0.75568343 0.72650163 -395.76683 0 170000 -395.76683 -395.76683 0.2726369 0.79661472 0.32925576 -0.3079598 -395.76683 0 170100 -395.76683 -395.76683 0.084629445 0.16130971 -0.066546418 0.15912505 -395.76683 0 170200 -395.76683 -395.76683 0.0095066757 -0.022144854 0.039958108 0.010706773 -395.76683 0 170300 -395.76683 -395.76683 0.0018423481 0.0015141991 0.0024433972 0.0015694481 -395.76683 0 170400 -395.76683 -395.76683 2.476324e-07 7.753409e-06 -8.8688392e-06 1.8583274e-06 -395.76683 0 170500 -395.76683 -395.76683 -8.4720097e-09 -2.6476695e-09 -1.4518052e-08 -8.2503073e-09 -395.76683 0 170561 -395.76683 -395.76683 -5.9702362e-09 -1.3557176e-08 3.8473726e-09 -8.2009056e-09 -395.76683 0 Loop time of 1.74729 on 1 procs for 1075 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 = -395.763523773 -395.766827694 -395.766827694 Force two-norm initial, final = 0.634411 1.64647e-11 Force max component initial, final = 0.546724 1.18531e-11 Final line search alpha, max atom move = 1 1.18531e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5369 | 1.5369 | 1.5369 | 0.0 | 87.96 Neigh | 0.027284 | 0.027284 | 0.027284 | 0.0 | 1.56 Comm | 0.049179 | 0.049179 | 0.049179 | 0.0 | 2.81 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.07 Other | | 0.1325 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170561 -395.65154 -395.65154 108.89626 -247.46889 -2.0216552 576.17931 -395.65154 0 170600 -395.6542 -395.6542 64.38277 86.439702 27.543701 79.164906 -395.6542 0 170700 -395.65434 -395.65434 -0.64602131 0.10984844 -1.1117938 -0.93611861 -395.65434 0 170800 -395.65434 -395.65434 -2.4012845 -2.9549801 -2.7377112 -1.5111624 -395.65434 0 170900 -395.65434 -395.65434 0.11501925 -0.95438232 0.11542003 1.18402 -395.65434 0 171000 -395.65434 -395.65434 0.048443487 -0.00052563808 -0.17335364 0.31920974 -395.65434 0 171100 -395.65434 -395.65434 0.0011682493 0.00095705622 0.0010192975 0.001528394 -395.65434 0 171200 -395.65434 -395.65434 3.9834548e-05 2.9552566e-05 5.866369e-05 3.1287387e-05 -395.65434 0 171247 -395.65434 -395.65434 -2.6957405e-06 2.2201186e-05 -1.5515325e-05 -1.4773082e-05 -395.65434 0 Loop time of 1.45821 on 1 procs for 686 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 = -395.651541519 -395.654339893 -395.654339893 Force two-norm initial, final = 0.573564 2.89365e-08 Force max component initial, final = 0.503644 1.94153e-08 Final line search alpha, max atom move = 1 1.94153e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2415 | 1.2415 | 1.2415 | 0.0 | 85.14 Neigh | 0.044949 | 0.044949 | 0.044949 | 0.0 | 3.08 Comm | 0.066783 | 0.066783 | 0.066783 | 0.0 | 4.58 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.06 Other | | 0.104 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171247 -395.56098 -395.56098 97.01139 -240.44412 13.84946 517.62883 -395.56098 0 171300 -395.56305 -395.56305 -26.606353 -11.381154 -45.363298 -23.074607 -395.56305 0 171400 -395.56311 -395.56311 0.10132822 -1.7159382 0.60358993 1.4163329 -395.56311 0 171500 -395.56311 -395.56311 0.0047887283 0.070077009 0.094174401 -0.14988522 -395.56311 0 171600 -395.56311 -395.56311 0.032634675 0.66426054 -0.26068753 -0.30566899 -395.56311 0 171700 -395.56311 -395.56311 -4.6677847e-05 -0.00028053987 -0.00038859745 0.00052910378 -395.56311 0 171800 -395.56311 -395.56311 -1.1520422e-05 5.5645232e-05 -2.4517838e-05 -6.568866e-05 -395.56311 0 171900 -395.56311 -395.56311 3.0966524e-07 1.1040193e-06 1.0391925e-06 -1.2142161e-06 -395.56311 0 171978 -395.56311 -395.56311 2.5793738e-08 6.5977685e-08 4.4725384e-08 -3.3321857e-08 -395.56311 0 Loop time of 1.70551 on 1 procs for 731 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 = -395.560975929 -395.563110994 -395.563110994 Force two-norm initial, final = 0.518302 7.80757e-11 Force max component initial, final = 0.452593 5.77136e-11 Final line search alpha, max atom move = 1 5.77136e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4388 | 1.4388 | 1.4388 | 0.0 | 84.36 Neigh | 0.095356 | 0.095356 | 0.095356 | 0.0 | 5.59 Comm | 0.028396 | 0.028396 | 0.028396 | 0.0 | 1.66 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.05 Other | | 0.142 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171978 -395.4934 -395.4934 30.464355 -335.82056 15.557933 411.65569 -395.4934 0 172000 -395.49442 -395.49442 -20.316868 -36.030397 -27.177733 2.2575257 -395.49442 0 172100 -395.49463 -395.49463 -5.1915164 -9.4883244 -6.1372338 0.051009136 -395.49463 0 172200 -395.49463 -395.49463 -0.42568011 -0.13795987 -1.303576 0.16449555 -395.49463 0 172300 -395.49463 -395.49463 -0.29648912 -0.50849921 0.025320792 -0.40628894 -395.49463 0 172351 -395.49463 -395.49463 0.0084871953 0.078415862 -0.031711119 -0.021243157 -395.49463 0 Loop time of 0.793711 on 1 procs for 373 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 = -395.493401125 -395.494632322 -395.494632322 Force two-norm initial, final = 0.475043 8.25699e-05 Force max component initial, final = 0.360032 6.86098e-05 Final line search alpha, max atom move = 1 6.86098e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64442 | 0.64442 | 0.64442 | 0.0 | 81.19 Neigh | 0.061175 | 0.061175 | 0.061175 | 0.0 | 7.71 Comm | 0.02787 | 0.02787 | 0.02787 | 0.0 | 3.51 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.04 Other | | 0.05981 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172351 -395.44711 -395.44711 -41.410091 -402.48021 0.47729024 277.77264 -395.44711 0 172400 -395.44758 -395.44758 -12.317601 22.110743 -13.962066 -45.10148 -395.44758 0 172500 -395.44762 -395.44762 -0.29379128 -2.9616933 -0.83693542 2.9172549 -395.44762 0 172600 -395.44762 -395.44762 0.21552649 0.27182006 0.46620007 -0.091440672 -395.44762 0 172700 -395.44762 -395.44762 0.24794532 0.067583124 0.90659797 -0.23034512 -395.44762 0 172800 -395.44762 -395.44762 -0.018173135 -0.071469793 0.073429631 -0.056479243 -395.44762 0 172900 -395.44762 -395.44762 0.00055896642 0.0014745049 0.0016126618 -0.0014102675 -395.44762 0 173000 -395.44762 -395.44762 0.0003755214 0.00093474573 0.00064337946 -0.00045156098 -395.44762 0 173100 -395.44762 -395.44762 -1.5612177e-07 3.2602465e-05 1.528601e-05 -4.835684e-05 -395.44762 0 173148 -395.44762 -395.44762 1.1058958e-06 5.5578658e-07 1.4907369e-06 1.271164e-06 -395.44762 0 Loop time of 1.30693 on 1 procs for 797 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 = -395.447112425 -395.447618937 -395.447618937 Force two-norm initial, final = 0.431323 1.79628e-09 Force max component initial, final = 0.352072 1.30402e-09 Final line search alpha, max atom move = 1 1.30402e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1155 | 1.1155 | 1.1155 | 0.0 | 85.35 Neigh | 0.049308 | 0.049308 | 0.049308 | 0.0 | 3.77 Comm | 0.044389 | 0.044389 | 0.044389 | 0.0 | 3.40 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.06 Other | | 0.09678 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173148 -395.42197 -395.42197 -37.019499 -264.66969 -9.9784125 163.58961 -395.42197 0 173200 -395.42211 -395.42211 -0.4624062 9.6804497 -16.569814 5.5021461 -395.42211 0 173300 -395.42213 -395.42213 -1.2503339 -6.9408888 3.068105 0.12178225 -395.42213 0 173400 -395.42213 -395.42213 0.27763542 1.254515 0.14420992 -0.56581866 -395.42213 0 173500 -395.42213 -395.42213 -0.26187196 -0.38183087 -0.52536759 0.1215826 -395.42213 0 173600 -395.42213 -395.42213 -0.071484365 0.034022633 -0.16723667 -0.081239059 -395.42213 0 173700 -395.42213 -395.42213 -0.001758363 -0.0037461101 -0.0014095267 -0.00011945212 -395.42213 0 173734 -395.42213 -395.42213 -0.022856101 -0.012267556 -0.016861943 -0.039438802 -395.42213 0 Loop time of 0.713991 on 1 procs for 586 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.421970624 -395.422128136 -395.422128136 Force two-norm initial, final = 0.273669 3.92674e-05 Force max component initial, final = 0.231538 3.44978e-05 Final line search alpha, max atom move = 1 3.44978e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58915 | 0.58915 | 0.58915 | 0.0 | 82.51 Neigh | 0.053605 | 0.053605 | 0.053605 | 0.0 | 7.51 Comm | 0.017711 | 0.017711 | 0.017711 | 0.0 | 2.48 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.08 Other | | 0.0528 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 54 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 : 173734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173734 -395.41925 -395.41925 10.959356 -19.646963 1.6745696 50.850461 -395.41925 0 173800 -395.41927 -395.41927 1.4358205 2.3387477 2.7982735 -0.82955974 -395.41927 0 173900 -395.41927 -395.41927 1.6503629 2.8992496 2.7184604 -0.66662135 -395.41927 0 174000 -395.41927 -395.41927 1.5719193 2.914169 1.8814295 -0.079840487 -395.41927 0 174100 -395.41927 -395.41927 0.18481716 0.34998953 0.700533 -0.49607103 -395.41927 0 174200 -395.41927 -395.41927 -0.045267174 -0.03935257 -0.092970505 -0.0034784462 -395.41927 0 174300 -395.41927 -395.41927 -0.00064788266 -0.0011157163 -0.00073696075 -9.0970893e-05 -395.41927 0 174400 -395.41927 -395.41927 -3.4607076e-06 7.4256425e-06 7.1076337e-05 -8.8884102e-05 -395.41927 0 174500 -395.41927 -395.41927 -1.380588e-07 -3.3102065e-07 -2.8198527e-07 1.9882953e-07 -395.41927 0 174583 -395.41927 -395.41927 -7.4988628e-09 -1.8056823e-08 -7.3720043e-09 2.9322386e-09 -395.41927 0 Loop time of 1.61991 on 1 procs for 849 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.419253753 -395.419273893 -395.419273893 Force two-norm initial, final = 0.0485474 1.90516e-11 Force max component initial, final = 0.0444864 1.57975e-11 Final line search alpha, max atom move = 1 1.57975e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4521 | 1.4521 | 1.4521 | 0.0 | 89.64 Neigh | 0.0061576 | 0.0061576 | 0.0061576 | 0.0 | 0.38 Comm | 0.032262 | 0.032262 | 0.032262 | 0.0 | 1.99 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.05 Other | | 0.1283 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 174583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174583 -395.43937 -395.43937 54.619158 227.11684 17.712089 -80.97146 -395.43937 0 174600 -395.43942 -395.43942 1.9369228 29.24469 -16.978721 -6.4552009 -395.43942 0 174700 -395.43943 -395.43943 -2.0890018 -8.8988187 -2.2957613 4.9275744 -395.43943 0 174800 -395.43944 -395.43944 3.0486565 1.3962268 3.630267 4.1194758 -395.43944 0 174900 -395.43944 -395.43944 -0.41852925 -2.0090665 0.46398521 0.28949351 -395.43944 0 175000 -395.43944 -395.43944 0.08406371 0.092747517 0.081493202 0.07795041 -395.43944 0 175100 -395.43944 -395.43944 -0.0063150613 -0.036644535 0.014739833 0.0029595182 -395.43944 0 175200 -395.43944 -395.43944 -0.0016152708 -0.0063676808 -7.8657857e-05 0.0016005263 -395.43944 0 175300 -395.43944 -395.43944 -3.2003781e-07 -2.3417813e-07 -5.4206123e-07 -1.8387405e-07 -395.43944 0 175400 -395.43944 -395.43944 1.0165891e-06 -9.1222551e-07 2.416307e-06 1.5456858e-06 -395.43944 0 175500 -395.43944 -395.43944 -6.2903429e-09 1.1626125e-09 -2.3505414e-08 3.4717729e-09 -395.43944 0 175505 -395.43944 -395.43944 7.1494095e-09 1.6858412e-08 4.2344422e-09 3.5537417e-10 -395.43944 0 Loop time of 1.41952 on 1 procs for 922 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 = -395.439367327 -395.439438638 -395.439438638 Force two-norm initial, final = 0.212341 1.63884e-11 Force max component initial, final = 0.198697 1.4747e-11 Final line search alpha, max atom move = 1 1.4747e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2314 | 1.2314 | 1.2314 | 0.0 | 86.75 Neigh | 0.032324 | 0.032324 | 0.032324 | 0.0 | 2.28 Comm | 0.032202 | 0.032202 | 0.032202 | 0.0 | 2.27 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.06 Other | | 0.1225 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 175505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175505 -395.48182 -395.48182 47.672309 376.71948 17.07051 -250.77306 -395.48182 0 175600 -395.48222 -395.48222 -2.079909 5.9708051 -5.2248256 -6.9857065 -395.48222 0 175700 -395.48223 -395.48223 1.7093788 -1.1721804 1.0131237 5.287193 -395.48223 0 175800 -395.48223 -395.48223 2.1151093 4.9279204 0.72203746 0.69537004 -395.48223 0 175900 -395.48223 -395.48223 0.07267921 0.33222756 0.71204836 -0.8262383 -395.48223 0 176000 -395.48223 -395.48223 -0.066104696 -0.067449061 -0.041830842 -0.089034184 -395.48223 0 176100 -395.48223 -395.48223 -0.0025724113 -0.014927237 -0.0114165 0.018626503 -395.48223 0 176200 -395.48223 -395.48223 -0.0069184826 0.024166843 -0.034673529 -0.010248761 -395.48223 0 176300 -395.48223 -395.48223 -6.6746198e-06 -7.0250689e-06 -6.32618e-06 -6.6726105e-06 -395.48223 0 176400 -395.48223 -395.48223 2.313177e-09 -2.0922432e-08 -3.0447982e-09 3.0906761e-08 -395.48223 0 176448 -395.48223 -395.48223 -6.1852495e-10 -1.7968146e-09 -1.8307702e-09 1.77201e-09 -395.48223 0 Loop time of 1.09397 on 1 procs for 943 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.481816068 -395.482230144 -395.482230144 Force two-norm initial, final = 0.399083 4.63812e-12 Force max component initial, final = 0.329581 1.6017e-12 Final line search alpha, max atom move = 1 1.6017e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90541 | 0.90541 | 0.90541 | 0.0 | 82.76 Neigh | 0.024051 | 0.024051 | 0.024051 | 0.0 | 2.20 Comm | 0.027785 | 0.027785 | 0.027785 | 0.0 | 2.54 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.08 Other | | 0.1356 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176448 -395.54692 -395.54692 -46.465333 328.08457 1.8685906 -469.34916 -395.54692 0 176500 -395.54816 -395.54816 -8.8908027 -8.6869097 -4.5691965 -13.416302 -395.54816 0 176600 -395.54823 -395.54823 -2.1561523 -1.1538091 -2.8205451 -2.4941026 -395.54823 0 176700 -395.54823 -395.54823 -1.4778565 0.81685641 -1.2992885 -3.9511374 -395.54823 0 176800 -395.54823 -395.54823 -0.29528726 0.69714602 0.48376915 -2.0667769 -395.54823 0 176900 -395.54823 -395.54823 -0.00093168864 -0.00016372564 0.0087713124 -0.011402653 -395.54823 0 177000 -395.54823 -395.54823 -6.3248776e-06 -0.00011750864 3.0337672e-05 6.8196336e-05 -395.54823 0 177100 -395.54823 -395.54823 -3.0558975e-07 -3.4911813e-06 3.7650847e-05 -3.5076435e-05 -395.54823 0 177200 -395.54823 -395.54823 2.2531913e-07 1.141035e-07 2.4128528e-07 3.205686e-07 -395.54823 0 177242 -395.54823 -395.54823 1.0994283e-09 -1.1178732e-09 1.8106197e-09 2.6055383e-09 -395.54823 0 Loop time of 0.986169 on 1 procs for 794 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.546915207 -395.548230069 -395.548230069 Force two-norm initial, final = 0.509457 6.60585e-12 Force max component initial, final = 0.410598 2.27974e-12 Final line search alpha, max atom move = 1 2.27974e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87409 | 0.87409 | 0.87409 | 0.0 | 88.63 Neigh | 0.020234 | 0.020234 | 0.020234 | 0.0 | 2.05 Comm | 0.022747 | 0.022747 | 0.022747 | 0.0 | 2.31 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.07 Other | | 0.06815 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 177242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177242 -395.63739 -395.63739 -164.27871 183.63977 -2.1587699 -674.31714 -395.63739 0 177300 -395.63993 -395.63993 37.288468 -63.067368 119.51447 55.418307 -395.63993 0 177400 -395.64002 -395.64002 -2.0928868 -1.504539 -3.1009803 -1.673141 -395.64002 0 177500 -395.64002 -395.64002 -0.29025001 -0.15963947 -0.24663235 -0.46447822 -395.64002 0 177600 -395.64002 -395.64002 -0.05928233 -0.12047959 -0.090133959 0.032766559 -395.64002 0 177700 -395.64002 -395.64002 0.012296997 0.050096283 0.017456184 -0.030661474 -395.64002 0 177800 -395.64002 -395.64002 4.7088176e-05 1.8651676e-05 8.827154e-05 3.4341311e-05 -395.64002 0 177900 -395.64002 -395.64002 6.1478872e-07 -5.296016e-06 1.2200502e-05 -5.0601198e-06 -395.64002 0 178000 -395.64002 -395.64002 -2.7060453e-08 -4.6352081e-08 -3.4216433e-09 -3.1407636e-08 -395.64002 0 178096 -395.64002 -395.64002 8.1410408e-10 -2.0969688e-09 3.011593e-09 1.527688e-09 -395.64002 0 Loop time of 1.40958 on 1 procs for 854 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.637388569 -395.640022297 -395.640022297 Force two-norm initial, final = 0.627449 4.02526e-12 Force max component initial, final = 0.589796 2.63333e-12 Final line search alpha, max atom move = 1 2.63333e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1633 | 1.1633 | 1.1633 | 0.0 | 82.52 Neigh | 0.079263 | 0.079263 | 0.079263 | 0.0 | 5.62 Comm | 0.062656 | 0.062656 | 0.062656 | 0.0 | 4.44 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.06 Other | | 0.1034 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178096 -395.754 -395.754 -204.00504 161.07291 8.5837797 -781.67182 -395.754 0 178100 -395.75527 -395.75527 -1005.6406 -1595.1298 -636.71345 -785.07867 -395.75527 0 178200 -395.75749 -395.75749 23.294223 41.330444 19.595742 8.9564819 -395.75749 0 178300 -395.7575 -395.7575 0.72510972 0.98576727 0.20883798 0.98072391 -395.7575 0 178400 -395.7575 -395.7575 -0.020184328 -0.022649443 -0.042200903 0.0042973638 -395.7575 0 178500 -395.7575 -395.7575 -0.0050254217 -0.0036971913 -0.0059308918 -0.0054481819 -395.7575 0 178600 -395.7575 -395.7575 -8.502618e-08 -8.8682793e-08 -9.4919769e-08 -7.147598e-08 -395.7575 0 178652 -395.7575 -395.7575 -4.3906625e-09 -1.3496132e-08 -3.4601943e-09 3.7843387e-09 -395.7575 0 Loop time of 1.17756 on 1 procs for 556 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.753996048 -395.757498911 -395.757498911 Force two-norm initial, final = 0.719839 2.16128e-11 Force max component initial, final = 0.683478 1.17953e-11 Final line search alpha, max atom move = 1 1.17953e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0362 | 1.0362 | 1.0362 | 0.0 | 88.00 Neigh | 0.060995 | 0.060995 | 0.060995 | 0.0 | 5.18 Comm | 0.027824 | 0.027824 | 0.027824 | 0.0 | 2.36 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.05 Other | | 0.05182 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178652 -395.89198 -395.89198 -185.83831 222.99384 30.9971 -811.50588 -395.89198 0 178700 -395.89561 -395.89561 -61.343882 -93.67733 -43.818215 -46.5361 -395.89561 0 178800 -395.8958 -395.8958 0.32167204 0.091078484 0.46281334 0.41112428 -395.8958 0 178900 -395.8958 -395.8958 0.38847098 0.027526919 0.16751676 0.97036926 -395.8958 0 179000 -395.8958 -395.8958 0.13354598 -0.22626701 0.23360887 0.39329607 -395.8958 0 179100 -395.8958 -395.8958 -0.0014343973 -0.0046093299 0.0025826322 -0.0022764941 -395.8958 0 179200 -395.8958 -395.8958 -0.00030903405 -0.00028386329 -0.00024401748 -0.00039922137 -395.8958 0 179300 -395.8958 -395.8958 9.8109673e-06 -2.2307396e-05 2.3667098e-05 2.80732e-05 -395.8958 0 179400 -395.8958 -395.8958 -2.1653706e-07 -2.0151577e-07 -1.8659873e-07 -2.6149668e-07 -395.8958 0 179500 -395.8958 -395.8958 2.1643242e-08 1.0139964e-08 3.2904835e-08 2.1884927e-08 -395.8958 0 179518 -395.8958 -395.8958 1.4105082e-09 7.7934109e-10 1.8609024e-09 1.5912812e-09 -395.8958 0 Loop time of 1.4615 on 1 procs for 866 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 = -395.891978185 -395.895797704 -395.895797704 Force two-norm initial, final = 0.762365 5.66611e-12 Force max component initial, final = 0.709331 1.62621e-12 Final line search alpha, max atom move = 1 1.62621e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.203 | 1.203 | 1.203 | 0.0 | 82.32 Neigh | 0.096165 | 0.096165 | 0.096165 | 0.0 | 6.58 Comm | 0.06307 | 0.06307 | 0.06307 | 0.0 | 4.32 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.06 Other | | 0.09814 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 68 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 : 179518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179518 -396.04334 -396.04334 -143.15814 312.73786 62.345698 -804.55798 -396.04334 0 179600 -396.0472 -396.0472 -0.39108248 0.41733985 -1.2056311 -0.38495618 -396.0472 0 179700 -396.04721 -396.04721 0.34705878 -1.0460489 1.2208769 0.86634833 -396.04721 0 179800 -396.04721 -396.04721 -0.0003584316 -0.00024657032 -0.0010633019 0.00023457744 -396.04721 0 179900 -396.04721 -396.04721 1.0095317e-07 -1.2332284e-07 -1.0988532e-07 5.3606767e-07 -396.04721 0 180000 -396.04721 -396.04721 1.0701056e-07 1.8673277e-07 1.1408179e-07 2.0217127e-08 -396.04721 0 180090 -396.04721 -396.04721 4.7978825e-10 -1.439043e-09 1.5410654e-09 1.3373424e-09 -396.04721 0 Loop time of 0.722178 on 1 procs for 572 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.043339599 -396.047211484 -396.047211484 Force two-norm initial, final = 0.78517 3.16315e-12 Force max component initial, final = 0.703066 1.34646e-12 Final line search alpha, max atom move = 1 1.34646e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63367 | 0.63367 | 0.63367 | 0.0 | 87.74 Neigh | 0.02 | 0.02 | 0.02 | 0.0 | 2.77 Comm | 0.01711 | 0.01711 | 0.01711 | 0.0 | 2.37 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.08 Other | | 0.05075 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180090 -396.19936 -396.19936 -110.3476 378.81609 96.255696 -806.1146 -396.19936 0 180100 -396.20251 -396.20251 -356.72316 -607.78298 -8.2950909 -454.0914 -396.20251 0 180200 -396.20331 -396.20331 15.538521 22.772672 14.010653 9.8322367 -396.20331 0 180300 -396.20332 -396.20332 1.0626777 0.56464627 -0.19300842 2.8163953 -396.20332 0 180400 -396.20332 -396.20332 0.11136069 0.32599351 0.2857661 -0.27767753 -396.20332 0 180500 -396.20332 -396.20332 0.0078936003 0.025468293 -0.015616778 0.013829285 -396.20332 0 180600 -396.20332 -396.20332 0.01378535 -0.040187453 0.0084587272 0.073084776 -396.20332 0 180700 -396.20332 -396.20332 0.0026335026 0.0054643995 0.00097487474 0.0014612337 -396.20332 0 180800 -396.20332 -396.20332 0.018609866 0.023667349 0.012794353 0.019367897 -396.20332 0 180900 -396.20332 -396.20332 4.8754374e-06 4.9408814e-06 2.5582055e-06 7.1272255e-06 -396.20332 0 181000 -396.20332 -396.20332 7.5593751e-09 2.0447808e-09 2.0981607e-08 -3.4826217e-10 -396.20332 0 181068 -396.20332 -396.20332 7.3354493e-09 6.4028258e-09 1.6357091e-08 -7.5356939e-10 -396.20332 0 Loop time of 1.12089 on 1 procs for 978 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 = -396.19935837 -396.203318093 -396.203318093 Force two-norm initial, final = 0.812806 1.54451e-11 Force max component initial, final = 0.704287 1.42894e-11 Final line search alpha, max atom move = 1 1.42894e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97583 | 0.97583 | 0.97583 | 0.0 | 87.06 Neigh | 0.019223 | 0.019223 | 0.019223 | 0.0 | 1.71 Comm | 0.032413 | 0.032413 | 0.032413 | 0.0 | 2.89 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.09 Other | | 0.09224 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181068 -396.35264 -396.35264 -130.70068 362.81452 118.42262 -873.33919 -396.35264 0 181100 -396.3569 -396.3569 117.99858 117.32394 -16.216572 252.88837 -396.3569 0 181200 -396.35709 -396.35709 13.377195 16.782457 14.702845 8.6462819 -396.35709 0 181300 -396.35709 -396.35709 2.4875343 2.5886069 2.2865528 2.5874433 -396.35709 0 181400 -396.35709 -396.35709 -1.6449372 -1.6909023 -1.2914797 -1.9524296 -396.35709 0 181500 -396.35709 -396.35709 -0.020191952 -0.024481598 0.002708894 -0.038803154 -396.35709 0 181600 -396.35709 -396.35709 -0.0017879571 0.00097462222 0.017279591 -0.023618084 -396.35709 0 181700 -396.35709 -396.35709 0.0059986272 -0.0012314869 0.020063752 -0.00083638328 -396.35709 0 181721 -396.35709 -396.35709 -6.7770927e-05 0.0038944817 0.0010572201 -0.0051550145 -396.35709 0 Loop time of 0.681448 on 1 procs for 653 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 = -396.352635728 -396.357092769 -396.357092769 Force two-norm initial, final = 0.863458 1.78617e-05 Force max component initial, final = 0.762907 4.50454e-06 Final line search alpha, max atom move = 1 4.50454e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5611 | 0.5611 | 0.5611 | 0.0 | 82.34 Neigh | 0.030721 | 0.030721 | 0.030721 | 0.0 | 4.51 Comm | 0.028784 | 0.028784 | 0.028784 | 0.0 | 4.22 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.10 Other | | 0.06002 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181721 -396.49899 -396.49899 -205.532 229.85873 119.1771 -965.63183 -396.49899 0 181800 -396.50341 -396.50341 44.578462 82.957563 74.183144 -23.40532 -396.50341 0 181900 -396.50348 -396.50348 1.945856 3.362149 2.877622 -0.40220301 -396.50348 0 182000 -396.50348 -396.50348 -0.18773543 -0.52595373 -1.2232603 1.1860077 -396.50348 0 182100 -396.50348 -396.50348 0.041071314 0.11466554 0.18602412 -0.17747571 -396.50348 0 182200 -396.50348 -396.50348 0.00014372062 0.000328189 -6.2212539e-05 0.00016518541 -396.50348 0 182300 -396.50348 -396.50348 2.9493755e-07 3.4690821e-06 -6.7282439e-07 -1.911445e-06 -396.50348 0 182400 -396.50348 -396.50348 8.1705688e-08 9.4736458e-08 2.9729958e-08 1.2065065e-07 -396.50348 0 182498 -396.50348 -396.50348 -2.9530868e-09 -3.9268354e-09 2.9006484e-10 -5.2224898e-09 -396.50348 0 Loop time of 1.392 on 1 procs for 777 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.49898772 -396.503476565 -396.503476565 Force two-norm initial, final = 0.902565 7.15538e-12 Force max component initial, final = 0.843394 4.56276e-12 Final line search alpha, max atom move = 1 4.56276e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2306 | 1.2306 | 1.2306 | 0.0 | 88.41 Neigh | 0.037385 | 0.037385 | 0.037385 | 0.0 | 2.69 Comm | 0.056047 | 0.056047 | 0.056047 | 0.0 | 4.03 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.05 Other | | 0.06705 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182498 -396.63085 -396.63085 -206.08229 80.174827 153.41379 -851.8355 -396.63085 0 182500 -396.63106 -396.63106 -69.615944 -96.065045 -94.823564 -17.959222 -396.63106 0 182600 -396.63361 -396.63361 -6.4808827 15.327577 -24.61076 -10.159465 -396.63361 0 182700 -396.63361 -396.63361 0.2968442 0.10040108 0.35520675 0.43492476 -396.63361 0 182800 -396.63361 -396.63361 0.57310319 1.1193627 -0.84330055 1.4432474 -396.63361 0 182900 -396.63361 -396.63361 -0.13058778 -0.45416293 0.11316523 -0.050765631 -396.63361 0 183000 -396.63361 -396.63361 0.00011768799 0.00055105128 0.00032214103 -0.00052012834 -396.63361 0 183100 -396.63361 -396.63361 7.0959797e-06 7.5992236e-06 8.5206049e-06 5.1681106e-06 -396.63361 0 183200 -396.63361 -396.63361 4.1792474e-09 1.8989026e-08 1.9391634e-08 -2.5842918e-08 -396.63361 0 183300 -396.63361 -396.63361 -4.98606e-09 3.6245415e-09 6.4277626e-10 -1.9225498e-08 -396.63361 0 183340 -396.63361 -396.63361 -9.3491266e-11 -1.6715918e-09 -7.9542558e-10 2.1865436e-09 -396.63361 0 Loop time of 1.63328 on 1 procs for 842 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.630854785 -396.633614975 -396.633614975 Force two-norm initial, final = 0.779344 3.06255e-12 Force max component initial, final = 0.74386 1.90988e-12 Final line search alpha, max atom move = 1 1.90988e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.395 | 1.395 | 1.395 | 0.0 | 85.41 Neigh | 0.028341 | 0.028341 | 0.028341 | 0.0 | 1.74 Comm | 0.030225 | 0.030225 | 0.030225 | 0.0 | 1.85 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.05 Other | | 0.1787 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183340 -396.7374 -396.7374 -213.39977 -107.17195 183.17098 -716.19833 -396.7374 0 183400 -396.73918 -396.73918 -2.9960037 -0.45293988 -5.9902683 -2.5448028 -396.73918 0 183500 -396.73922 -396.73922 1.1905441 1.0276009 0.35530998 2.1887214 -396.73922 0 183600 -396.73922 -396.73922 -0.27586201 0.58661609 -0.5322345 -0.88196761 -396.73922 0 183700 -396.73922 -396.73922 -0.053454049 -0.014105939 -0.071484552 -0.074771655 -396.73922 0 183800 -396.73922 -396.73922 7.5770614e-05 -0.00011876319 9.2362912e-05 0.00025371212 -396.73922 0 183900 -396.73922 -396.73922 -7.2126076e-07 -4.0547477e-07 -1.1482352e-06 -6.1007228e-07 -396.73922 0 184000 -396.73922 -396.73922 1.3692958e-08 -9.302589e-09 1.4659045e-08 3.5722418e-08 -396.73922 0 184070 -396.73922 -396.73922 3.0320184e-09 3.2649324e-08 -2.1438078e-08 -2.1151907e-09 -396.73922 0 Loop time of 1.36839 on 1 procs for 730 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.737401047 -396.739218816 -396.739218816 Force two-norm initial, final = 0.6662 3.4257e-11 Force max component initial, final = 0.625316 2.85009e-11 Final line search alpha, max atom move = 1 2.85009e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1555 | 1.1555 | 1.1555 | 0.0 | 84.44 Neigh | 0.031196 | 0.031196 | 0.031196 | 0.0 | 2.28 Comm | 0.049309 | 0.049309 | 0.049309 | 0.0 | 3.60 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.05 Other | | 0.1316 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 49 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 : 184070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184070 -396.81699 -396.81699 -264.84778 -336.08734 170.27949 -628.73551 -396.81699 0 184100 -396.81827 -396.81827 -99.532692 -60.582222 -104.82374 -133.19211 -396.81827 0 184200 -396.81851 -396.81851 11.134052 -6.2301374 49.884756 -10.252463 -396.81851 0 184300 -396.81852 -396.81852 2.009327 0.7249779 3.1439347 2.1590683 -396.81852 0 184400 -396.81852 -396.81852 -0.13129136 -0.13174236 -0.34801943 0.08588771 -396.81852 0 184500 -396.81852 -396.81852 0.0013028662 -0.0040361667 0.00049395835 0.0074508071 -396.81852 0 184600 -396.81852 -396.81852 0.00021253268 0.00022332139 0.00050389781 -8.9621165e-05 -396.81852 0 184700 -396.81852 -396.81852 3.2900926e-06 5.1912848e-06 5.0723389e-06 -3.9334601e-07 -396.81852 0 184800 -396.81852 -396.81852 -4.4449181e-07 -7.1663633e-07 -1.6592108e-07 -4.50918e-07 -396.81852 0 184900 -396.81852 -396.81852 -6.0503262e-09 3.6388193e-08 -1.5032592e-07 9.5786746e-08 -396.81852 0 185000 -396.81852 -396.81852 9.8741421e-11 -4.6647942e-09 1.1505101e-09 3.8105084e-09 -396.81852 0 185078 -396.81852 -396.81852 1.4664339e-09 2.1043973e-09 -2.4931773e-09 4.7880819e-09 -396.81852 0 Loop time of 2.04349 on 1 procs for 1008 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.816992601 -396.818524603 -396.818524603 Force two-norm initial, final = 0.65099 5.33195e-12 Force max component initial, final = 0.548861 4.18016e-12 Final line search alpha, max atom move = 1 4.18016e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6899 | 1.6899 | 1.6899 | 0.0 | 82.70 Neigh | 0.061973 | 0.061973 | 0.061973 | 0.0 | 3.03 Comm | 0.087408 | 0.087408 | 0.087408 | 0.0 | 4.28 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.05 Other | | 0.2029 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185078 -396.87217 -396.87217 -260.62478 -502.91998 185.39632 -464.3507 -396.87217 0 185100 -396.87296 -396.87296 7.0469401 -18.363418 8.4481304 31.056108 -396.87296 0 185200 -396.87308 -396.87308 0.88326629 -1.6550927 1.269969 3.0349226 -396.87308 0 185300 -396.87308 -396.87308 0.92502036 -0.02483635 -0.1984629 2.9983603 -396.87308 0 185400 -396.87309 -396.87309 1.8506246 3.0604759 1.0365418 1.4548561 -396.87309 0 185500 -396.87309 -396.87309 0.1655446 0.17657674 0.1566118 0.16344527 -396.87309 0 185600 -396.87309 -396.87309 0.044755686 0.16413484 0.19760496 -0.22747274 -396.87309 0 185700 -396.87309 -396.87309 0.015065903 -0.009938875 -0.010798518 0.065935103 -396.87309 0 185722 -396.87309 -396.87309 0.022724513 0.022276219 0.01478543 0.031111892 -396.87309 0 Loop time of 1.27822 on 1 procs for 644 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.872172336 -396.873086466 -396.873086466 Force two-norm initial, final = 0.625446 5.29605e-05 Force max component initial, final = 0.438935 2.71535e-05 Final line search alpha, max atom move = 1 2.71535e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1019 | 1.1019 | 1.1019 | 0.0 | 86.21 Neigh | 0.042812 | 0.042812 | 0.042812 | 0.0 | 3.35 Comm | 0.048175 | 0.048175 | 0.048175 | 0.0 | 3.77 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.05 Other | | 0.08456 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 68 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 : 185722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185722 -396.90303 -396.90303 -155.84542 -534.66711 266.34118 -199.21034 -396.90303 0 185800 -396.90329 -396.90329 7.4960078 2.627077 16.219673 3.6412738 -396.90329 0 185900 -396.90329 -396.90329 2.5699942 0.24063638 4.2264852 3.242861 -396.90329 0 186000 -396.90329 -396.90329 1.8390602 0.44107925 2.9682559 2.1078454 -396.90329 0 186100 -396.90329 -396.90329 -0.29282062 -0.94714341 0.60645866 -0.53777712 -396.90329 0 186200 -396.90329 -396.90329 -0.18268299 0.073577909 0.17368682 -0.79531371 -396.90329 0 186300 -396.90329 -396.90329 0.13083817 0.15668728 0.14719364 0.088633605 -396.90329 0 186400 -396.90329 -396.90329 -0.04227211 -0.015604153 0.0271756 -0.13838778 -396.90329 0 186500 -396.90329 -396.90329 1.3749461e-05 0.00011611313 9.0404871e-05 -0.00016526962 -396.90329 0 186600 -396.90329 -396.90329 5.3739376e-08 2.3586108e-06 -1.6629671e-06 -5.3442555e-07 -396.90329 0 186700 -396.90329 -396.90329 4.2933222e-08 1.7336138e-08 5.7123963e-08 5.4339567e-08 -396.90329 0 186728 -396.90329 -396.90329 -3.5998897e-11 -5.7425289e-10 -1.8452444e-09 2.3115006e-09 -396.90329 0 Loop time of 1.93267 on 1 procs for 1006 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.903026027 -396.903294128 -396.903294128 Force two-norm initial, final = 0.550755 3.55313e-12 Force max component initial, final = 0.46655 2.01691e-12 Final line search alpha, max atom move = 1 2.01691e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6756 | 1.6756 | 1.6756 | 0.0 | 86.70 Neigh | 0.013822 | 0.013822 | 0.013822 | 0.0 | 0.72 Comm | 0.044731 | 0.044731 | 0.044731 | 0.0 | 2.31 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.05 Other | | 0.1973 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 186728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186728 -396.90914 -396.90914 -38.995039 -475.23884 347.83563 10.418093 -396.90914 0 186800 -396.90927 -396.90927 2.4516476 3.0424818 0.14967926 4.1627818 -396.90927 0 186900 -396.90927 -396.90927 -0.036641617 0.95278669 -0.050706275 -1.0120053 -396.90927 0 187000 -396.90927 -396.90927 -0.56820024 -1.1764185 -0.43735663 -0.090825579 -396.90927 0 187100 -396.90927 -396.90927 -0.48344321 -0.71014157 -0.49948143 -0.24070663 -396.90927 0 187200 -396.90927 -396.90927 -0.001158226 0.015318632 -0.013368388 -0.0054249226 -396.90927 0 187215 -396.90927 -396.90927 -0.00024378427 0.0013677182 0.0020844037 -0.0041834748 -396.90927 0 Loop time of 0.886581 on 1 procs for 487 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.909135395 -396.909266634 -396.909266634 Force two-norm initial, final = 0.514029 5.25276e-06 Force max component initial, final = 0.414646 3.64991e-06 Final line search alpha, max atom move = 1 3.64991e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78199 | 0.78199 | 0.78199 | 0.0 | 88.20 Neigh | 0.0023711 | 0.0023711 | 0.0023711 | 0.0 | 0.27 Comm | 0.012884 | 0.012884 | 0.012884 | 0.0 | 1.45 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.05 Other | | 0.08875 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187215 -396.87184 -396.87184 149.46928 98.216026 134.03344 216.15836 -396.87184 0 187300 -396.87195 -396.87195 -0.70235709 -0.27548186 -0.021185121 -1.8104043 -396.87195 0 187400 -396.87195 -396.87195 -0.52194972 0.1617136 -1.4571877 -0.27037505 -396.87195 0 187500 -396.87195 -396.87195 -0.31408097 -0.55913226 0.061945602 -0.44505625 -396.87195 0 187600 -396.87195 -396.87195 0.0030205953 -0.025196404 0.030704482 0.0035537078 -396.87195 0 187700 -396.87195 -396.87195 4.8661904e-05 2.5256809e-05 4.1987195e-05 7.8741709e-05 -396.87195 0 187800 -396.87195 -396.87195 -7.2112899e-07 -3.6956628e-06 -2.9786028e-07 1.8301361e-06 -396.87195 0 187818 -396.87195 -396.87195 -1.9569322e-07 5.4596803e-06 1.4097595e-06 -7.4565194e-06 -396.87195 0 Loop time of 1.11 on 1 procs for 603 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.871842594 -396.871952191 -396.871952191 Force two-norm initial, final = 0.239787 8.18208e-09 Force max component initial, final = 0.188593 6.50584e-09 Final line search alpha, max atom move = 1 6.50584e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97872 | 0.97872 | 0.97872 | 0.0 | 88.17 Neigh | 0.010261 | 0.010261 | 0.010261 | 0.0 | 0.92 Comm | 0.016497 | 0.016497 | 0.016497 | 0.0 | 1.49 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.05 Other | | 0.1038 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187818 -396.84925 -396.84925 27.339766 -406.1083 360.5851 127.5425 -396.84925 0 187900 -396.84939 -396.84939 0.81663467 2.562236 1.0789993 -1.1913313 -396.84939 0 188000 -396.84939 -396.84939 0.39919715 0.97829585 -0.3212927 0.54058829 -396.84939 0 188100 -396.84939 -396.84939 0.27605642 0.4392247 0.46465383 -0.075709282 -396.84939 0 188200 -396.84939 -396.84939 0.25968087 0.4428261 0.046520473 0.28969603 -396.84939 0 188300 -396.84939 -396.84939 -0.0050047594 -0.0060156705 -0.002552011 -0.0064465966 -396.84939 0 188400 -396.84939 -396.84939 -0.0010288297 -0.0011846596 0.0037966878 -0.0056985173 -396.84939 0 188500 -396.84939 -396.84939 -1.3046444e-05 8.1208527e-05 -3.2726143e-05 -8.7621718e-05 -396.84939 0 188600 -396.84939 -396.84939 4.8983089e-07 -1.0383917e-07 9.1003399e-07 6.6329785e-07 -396.84939 0 188682 -396.84939 -396.84939 -5.0791245e-09 -3.5279497e-09 -4.9156984e-09 -6.7937253e-09 -396.84939 0 Loop time of 1.6643 on 1 procs for 864 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.849253076 -396.849389841 -396.849389841 Force two-norm initial, final = 0.487027 8.99882e-12 Force max component initial, final = 0.354356 5.9277e-12 Final line search alpha, max atom move = 1 5.9277e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4509 | 1.4509 | 1.4509 | 0.0 | 87.18 Neigh | 0.007123 | 0.007123 | 0.007123 | 0.0 | 0.43 Comm | 0.049671 | 0.049671 | 0.049671 | 0.0 | 2.98 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.05 Other | | 0.1555 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188682 -396.8031 -396.8031 125.93781 -297.99963 398.7644 277.04867 -396.8031 0 188700 -396.80334 -396.80334 1.3839284 -12.318858 6.2007908 10.269852 -396.80334 0 188800 -396.80336 -396.80336 1.4866704 -1.2860152 2.21827 3.5277565 -396.80336 0 188900 -396.80336 -396.80336 1.1968911 2.8292147 0.43265025 0.32880835 -396.80336 0 189000 -396.80336 -396.80336 1.2598816 1.9998956 0.30594573 1.4738035 -396.80336 0 189100 -396.80337 -396.80337 -1.129029 -0.98553689 -0.76960155 -1.6319485 -396.80337 0 189200 -396.80337 -396.80337 -0.0075838536 -0.018534367 -0.00048804953 -0.003729144 -396.80337 0 189300 -396.80337 -396.80337 -5.855636e-05 -0.0002232986 -0.00050906071 0.00055669023 -396.80337 0 189400 -396.80337 -396.80337 -6.7260905e-06 -7.5633988e-06 -7.5823866e-06 -5.0324862e-06 -396.80337 0 189465 -396.80337 -396.80337 -1.1240582e-08 9.1072851e-09 -1.7050943e-09 -4.1123937e-08 -396.80337 0 Loop time of 1.25292 on 1 procs for 783 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 = -396.803095469 -396.803365104 -396.803365104 Force two-norm initial, final = 0.499132 3.7467e-11 Force max component initial, final = 0.347953 3.5883e-11 Final line search alpha, max atom move = 1 3.5883e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.024 | 1.024 | 1.024 | 0.0 | 81.73 Neigh | 0.045127 | 0.045127 | 0.045127 | 0.0 | 3.60 Comm | 0.031801 | 0.031801 | 0.031801 | 0.0 | 2.54 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.06 Other | | 0.1511 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 189465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189465 -396.74041 -396.74041 272.40269 -130.74537 402.1529 545.80053 -396.74041 0 189500 -396.74143 -396.74143 9.7407983 30.29878 14.502552 -15.578937 -396.74143 0 189600 -396.74148 -396.74148 -1.9902961 -1.4877521 -2.1891305 -2.2940058 -396.74148 0 189700 -396.74148 -396.74148 -1.4731451 -2.5530293 -1.1952012 -0.67120491 -396.74148 0 189800 -396.74148 -396.74148 -0.32495559 -0.50679423 0.012630762 -0.4807033 -396.74148 0 189900 -396.74148 -396.74148 0.90514207 0.59546671 1.2057491 0.91421036 -396.74148 0 190000 -396.74148 -396.74148 -0.0010679434 -0.0011960016 -0.0011198891 -0.00088793953 -396.74148 0 190100 -396.74148 -396.74148 -1.0557775e-05 -4.3805529e-05 5.2965231e-06 6.8356805e-06 -396.74148 0 190200 -396.74148 -396.74148 -5.0254139e-07 -5.0564047e-07 -4.7406333e-07 -5.2792038e-07 -396.74148 0 190300 -396.74148 -396.74148 5.6483543e-10 -1.5048909e-09 3.4561747e-09 -2.5677741e-10 -396.74148 0 190320 -396.74148 -396.74148 2.295877e-09 8.3322112e-10 4.2816919e-09 1.772718e-09 -396.74148 0 Loop time of 1.03719 on 1 procs for 855 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 = -396.740407139 -396.74147885 -396.74147885 Force two-norm initial, final = 0.613476 4.68776e-12 Force max component initial, final = 0.476292 3.73648e-12 Final line search alpha, max atom move = 1 3.73648e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88752 | 0.88752 | 0.88752 | 0.0 | 85.57 Neigh | 0.028054 | 0.028054 | 0.028054 | 0.0 | 2.70 Comm | 0.027156 | 0.027156 | 0.027156 | 0.0 | 2.62 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.09 Other | | 0.09335 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 60 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 : 190320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190320 -396.67596 -396.67596 345.13731 -60.45975 356.87606 738.99561 -396.67596 0 190400 -396.67807 -396.67807 2.3082146 -0.36252598 5.5901278 1.6970418 -396.67807 0 190500 -396.67807 -396.67807 4.1700664 4.444207 4.4405164 3.6254758 -396.67807 0 190600 -396.67808 -396.67808 -0.49333907 -0.45198205 -0.57325393 -0.45478122 -396.67808 0 190660 -396.67808 -396.67808 0.0085639676 0.055174331 0.033145217 -0.062627645 -396.67808 0 Loop time of 0.364811 on 1 procs for 340 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.675955195 -396.678075141 -396.678075141 Force two-norm initial, final = 0.737472 0.000113905 Force max component initial, final = 0.645001 5.46593e-05 Final line search alpha, max atom move = 1 5.46593e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29657 | 0.29657 | 0.29657 | 0.0 | 81.29 Neigh | 0.02316 | 0.02316 | 0.02316 | 0.0 | 6.35 Comm | 0.01148 | 0.01148 | 0.01148 | 0.0 | 3.15 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.10 Other | | 0.03319 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 190660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190660 -396.61918 -396.61918 243.40424 -191.15816 283.90202 637.46886 -396.61918 0 190700 -396.62071 -396.62071 45.710199 81.013731 43.039619 13.077246 -396.62071 0 190800 -396.62077 -396.62077 1.4766268 2.2354751 0.85238491 1.3420204 -396.62077 0 190900 -396.62078 -396.62078 -0.82704801 -1.0668398 -0.12105541 -1.2932488 -396.62078 0 191000 -396.62078 -396.62078 0.1372895 0.91997409 -0.25144504 -0.25666055 -396.62078 0 191100 -396.62078 -396.62078 -0.081872581 -0.080889356 -0.094782431 -0.069945954 -396.62078 0 191200 -396.62078 -396.62078 -0.00022305925 -0.0002047275 -0.00027247392 -0.00019197632 -396.62078 0 191263 -396.62078 -396.62078 -5.5323438e-07 2.1232088e-06 -4.3366046e-06 5.5369265e-07 -396.62078 0 Loop time of 0.79891 on 1 procs for 603 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.619180806 -396.62077612 -396.62077612 Force two-norm initial, final = 0.647531 1.96294e-08 Force max component initial, final = 0.556523 5.52434e-09 Final line search alpha, max atom move = 1 5.52434e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66884 | 0.66884 | 0.66884 | 0.0 | 83.72 Neigh | 0.029303 | 0.029303 | 0.029303 | 0.0 | 3.67 Comm | 0.020051 | 0.020051 | 0.020051 | 0.0 | 2.51 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.08 Other | | 0.07993 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191263 -396.57089 -396.57089 106.80455 -342.28938 202.25793 460.44511 -396.57089 0 191300 -396.57171 -396.57171 -4.9776924 8.2133012 -5.2860168 -17.860361 -396.57171 0 191400 -396.57174 -396.57174 -3.1459487 -5.7893692 0.41171564 -4.0601925 -396.57174 0 191500 -396.57174 -396.57174 -1.777459 -1.627209 -0.39327549 -3.3118925 -396.57174 0 191600 -396.57174 -396.57174 0.014786113 -0.40530407 -0.73209111 1.1817535 -396.57174 0 191700 -396.57174 -396.57174 0.11844014 -0.04524367 0.17893734 0.22162676 -396.57174 0 191800 -396.57174 -396.57174 0.0010753995 -0.011275036 0.0058543008 0.0086469337 -396.57174 0 191900 -396.57174 -396.57174 0.0015228815 0.0011835196 0.0013780403 0.0020070845 -396.57174 0 192000 -396.57174 -396.57174 -1.7729417e-05 -1.0863692e-05 -2.5444523e-05 -1.6880037e-05 -396.57174 0 192100 -396.57174 -396.57174 -1.3616947e-08 -1.827972e-08 -4.3320762e-09 -1.8239044e-08 -396.57174 0 192137 -396.57174 -396.57174 -7.5509429e-10 -1.8620813e-09 -2.4052897e-09 2.0020881e-09 -396.57174 0 Loop time of 0.966322 on 1 procs for 874 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.570894517 -396.571737055 -396.571737055 Force two-norm initial, final = 0.540311 4.12807e-12 Force max component initial, final = 0.402049 2.10022e-12 Final line search alpha, max atom move = 1 2.10022e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82005 | 0.82005 | 0.82005 | 0.0 | 84.86 Neigh | 0.025087 | 0.025087 | 0.025087 | 0.0 | 2.60 Comm | 0.028347 | 0.028347 | 0.028347 | 0.0 | 2.93 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.09 Other | | 0.09173 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192137 -396.53379 -396.53379 28.105466 -327.92783 120.87585 291.36838 -396.53379 0 192200 -396.53412 -396.53412 -3.8333778 -4.0808231 -6.6419877 -0.77732254 -396.53412 0 192300 -396.53413 -396.53413 -1.7436617 -2.1231639 -0.83786699 -2.2699541 -396.53413 0 192400 -396.53413 -396.53413 -3.2603117 -1.4281005 -5.5991598 -2.7536748 -396.53413 0 192500 -396.53414 -396.53414 -1.4333358 0.74700407 -15.92682 10.879808 -396.53414 0 192600 -396.53414 -396.53414 0.83636397 0.9447162 1.3670157 0.19736005 -396.53414 0 192700 -396.53414 -396.53414 -0.0074648047 0.08458305 0.042317267 -0.14929473 -396.53414 0 192800 -396.53414 -396.53414 0.105869 0.30587952 0.040952691 -0.029225201 -396.53414 0 192900 -396.53414 -396.53414 -0.013621014 -0.018586686 -0.0085847723 -0.013691583 -396.53414 0 193000 -396.53414 -396.53414 -0.00042725202 -0.00063081191 -0.00052786159 -0.00012308256 -396.53414 0 193100 -396.53414 -396.53414 2.0444159e-08 6.1749787e-08 -1.0703216e-08 1.0285906e-08 -396.53414 0 193200 -396.53414 -396.53414 -1.7441189e-08 1.6975137e-09 -1.0669392e-08 -4.335169e-08 -396.53414 0 193209 -396.53414 -396.53414 1.5381729e-08 2.9481355e-08 -6.1072006e-09 2.2771034e-08 -396.53414 0 Loop time of 1.80024 on 1 procs for 1072 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.533789311 -396.534137433 -396.534137433 Force two-norm initial, final = 0.40187 3.61755e-11 Force max component initial, final = 0.286362 2.57506e-11 Final line search alpha, max atom move = 1 2.57506e-11 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6215 | 1.6215 | 1.6215 | 0.0 | 90.07 Neigh | 0.010981 | 0.010981 | 0.010981 | 0.0 | 0.61 Comm | 0.032661 | 0.032661 | 0.032661 | 0.0 | 1.81 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.02 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.06 Other | | 0.1337 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 193209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193209 -396.51233 -396.51233 -12.039409 -193.21749 37.444386 119.65488 -396.51233 0 193300 -396.51241 -396.51241 0.64148448 1.6226986 -2.524256 2.8260109 -396.51241 0 193400 -396.51241 -396.51241 -0.041397485 -0.046525663 -0.53771627 0.46004948 -396.51241 0 193500 -396.51241 -396.51241 -0.20713902 0.76187926 -0.56353549 -0.81976083 -396.51241 0 193600 -396.51241 -396.51241 -0.051885821 0.29140701 0.083328215 -0.53039269 -396.51241 0 193700 -396.51241 -396.51241 -0.011160394 -0.01390085 -0.0085878155 -0.010992518 -396.51241 0 193800 -396.51241 -396.51241 -0.00026053214 -0.00074160266 -0.00043590627 0.00039591252 -396.51241 0 193900 -396.51241 -396.51241 6.8158249e-05 6.2712054e-05 5.5096533e-05 8.6666158e-05 -396.51241 0 194000 -396.51241 -396.51241 7.0840884e-09 -1.5728424e-09 6.7939078e-09 1.60312e-08 -396.51241 0 194056 -396.51241 -396.51241 3.4418149e-09 3.7246103e-09 1.8478953e-09 4.7529392e-09 -396.51241 0 Loop time of 1.39074 on 1 procs for 847 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.512333881 -396.512407046 -396.512407046 Force two-norm initial, final = 0.202765 5.7619e-12 Force max component initial, final = 0.168732 4.15029e-12 Final line search alpha, max atom move = 1 4.15029e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1915 | 1.1915 | 1.1915 | 0.0 | 85.67 Neigh | 0.007163 | 0.007163 | 0.007163 | 0.0 | 0.52 Comm | 0.036087 | 0.036087 | 0.036087 | 0.0 | 2.59 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.06 Other | | 0.155 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 194056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194056 -396.50929 -396.50929 -46.200693 -21.124227 -50.044839 -67.433012 -396.50929 0 194100 -396.50933 -396.50933 -5.5956281 -0.64462626 -16.970136 0.82787775 -396.50933 0 194200 -396.50933 -396.50933 -2.0712616 1.1233466 -3.4519619 -3.8851695 -396.50933 0 194300 -396.50933 -396.50933 -0.31946777 -0.36156932 -0.38231909 -0.21451489 -396.50933 0 194400 -396.50933 -396.50933 -0.3932444 -0.71949021 0.0050759175 -0.46531892 -396.50933 0 194500 -396.50933 -396.50933 -0.061828869 -0.087985096 -0.024898393 -0.072603117 -396.50933 0 194600 -396.50933 -396.50933 -0.0002544845 -0.00040634725 0.00018748394 -0.00054459018 -396.50933 0 194700 -396.50933 -396.50933 -1.2716832e-06 -1.7651539e-06 2.304519e-06 -4.3544146e-06 -396.50933 0 194800 -396.50933 -396.50933 -7.8354178e-09 -9.3745097e-09 -1.4901473e-09 -1.2641596e-08 -396.50933 0 194865 -396.50933 -396.50933 8.2220404e-09 1.3170439e-08 -1.9477263e-08 3.0972945e-08 -396.50933 0 Loop time of 0.810786 on 1 procs for 809 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 = -396.509291023 -396.509327443 -396.509327443 Force two-norm initial, final = 0.0780893 3.42203e-11 Force max component initial, final = 0.0588872 2.70474e-11 Final line search alpha, max atom move = 1 2.70474e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70691 | 0.70691 | 0.70691 | 0.0 | 87.19 Neigh | 0.0066473 | 0.0066473 | 0.0066473 | 0.0 | 0.82 Comm | 0.022959 | 0.022959 | 0.022959 | 0.0 | 2.83 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.10 Other | | 0.07329 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 194865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194865 -396.52451 -396.52451 -82.928356 140.35608 -136.63675 -252.50439 -396.52451 0 194900 -396.52475 -396.52475 1.5105741 -19.253109 7.6511175 16.133714 -396.52475 0 195000 -396.52477 -396.52477 4.7661245 1.2398815 11.108665 1.949827 -396.52477 0 195100 -396.52477 -396.52477 2.1683759 4.5305731 2.4423804 -0.46782588 -396.52477 0 195200 -396.52477 -396.52477 1.2735039 -0.14052722 1.0729816 2.8880573 -396.52477 0 195300 -396.52477 -396.52477 -0.12213187 -0.23204157 -0.1602819 0.025927869 -396.52477 0 195400 -396.52477 -396.52477 -0.15303725 -0.61327734 0.0012610401 0.15290454 -396.52477 0 195500 -396.52477 -396.52477 -0.017739981 -0.025705107 -0.0050148456 -0.022499992 -396.52477 0 195600 -396.52477 -396.52477 9.595693e-05 0.0038360988 -0.0034866254 -6.1602587e-05 -396.52477 0 195700 -396.52477 -396.52477 -8.3739229e-09 5.8798844e-08 -2.265997e-08 -6.1260643e-08 -396.52477 0 195800 -396.52477 -396.52477 -2.1323439e-08 2.0674473e-08 -4.7059369e-08 -3.7585422e-08 -396.52477 0 195840 -396.52477 -396.52477 -3.0808333e-09 -7.961937e-09 -4.9719538e-10 -7.8336734e-10 -396.52477 0 Loop time of 1.15813 on 1 procs for 975 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.524510268 -396.524771969 -396.524771969 Force two-norm initial, final = 0.284054 8.39445e-12 Force max component initial, final = 0.220496 6.95148e-12 Final line search alpha, max atom move = 1 6.95148e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0294 | 1.0294 | 1.0294 | 0.0 | 88.89 Neigh | 0.015284 | 0.015284 | 0.015284 | 0.0 | 1.32 Comm | 0.027455 | 0.027455 | 0.027455 | 0.0 | 2.37 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.08 Other | | 0.08476 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 195840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195840 -396.55562 -396.55562 -141.23448 222.34773 -220.49648 -425.55467 -396.55562 0 195900 -396.55634 -396.55634 11.324663 29.93357 25.113268 -21.072849 -396.55634 0 196000 -396.55636 -396.55636 -2.8883385 -10.245515 -3.2543074 4.8348068 -396.55636 0 196100 -396.55636 -396.55636 -0.90811438 0.8774471 -2.0125005 -1.5892898 -396.55636 0 196200 -396.55636 -396.55636 0.79986631 1.0805649 0.64454053 0.67449347 -396.55636 0 196300 -396.55636 -396.55636 0.0082674886 0.010618978 0.0065745626 0.0076089248 -396.55636 0 196400 -396.55636 -396.55636 1.1342932e-05 2.5001958e-05 -9.7288545e-06 1.8755693e-05 -396.55636 0 196500 -396.55636 -396.55636 6.0843975e-08 2.5231767e-08 4.1523397e-09 1.5314782e-07 -396.55636 0 196600 -396.55636 -396.55636 -3.1879578e-09 -2.5220829e-09 -5.544916e-09 -1.4968745e-09 -396.55636 0 196614 -396.55636 -396.55636 -7.5525245e-10 1.6513396e-09 -3.3657359e-09 -5.5136098e-10 -396.55636 0 Loop time of 1.32913 on 1 procs for 774 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.555622421 -396.556358747 -396.556358747 Force two-norm initial, final = 0.470002 3.8308e-12 Force max component initial, final = 0.371584 2.93875e-12 Final line search alpha, max atom move = 1 2.93875e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.167 | 1.167 | 1.167 | 0.0 | 87.80 Neigh | 0.024687 | 0.024687 | 0.024687 | 0.0 | 1.86 Comm | 0.023306 | 0.023306 | 0.023306 | 0.0 | 1.75 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.06 Other | | 0.1132 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196614 -396.60035 -396.60035 -250.11669 148.72455 -304.32062 -594.75401 -396.60035 0 196700 -396.60182 -396.60182 6.2426025 0.97102685 4.3841756 13.372605 -396.60182 0 196800 -396.60183 -396.60183 -0.38991461 -1.6416016 -0.5709975 1.0428552 -396.60183 0 196900 -396.60183 -396.60183 -0.23804419 0.39664714 -0.10928414 -1.0014956 -396.60183 0 197000 -396.60183 -396.60183 -0.024348025 -0.017260382 -0.0075660945 -0.0482176 -396.60183 0 197100 -396.60183 -396.60183 -8.6385899e-06 3.7825777e-05 2.0992091e-05 -8.4733637e-05 -396.60183 0 197200 -396.60183 -396.60183 -1.0717558e-07 -4.5104046e-07 -2.2647037e-07 3.5598408e-07 -396.60183 0 197300 -396.60183 -396.60183 4.1515112e-08 3.0055161e-08 7.2118492e-08 2.2371684e-08 -396.60183 0 197376 -396.60183 -396.60183 4.7106209e-10 7.6375595e-09 -5.0229736e-09 -1.2013997e-09 -396.60183 0 Loop time of 1.07473 on 1 procs for 762 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.600349213 -396.601830091 -396.601830091 Force two-norm initial, final = 0.611762 8.90139e-12 Force max component initial, final = 0.519262 6.66583e-12 Final line search alpha, max atom move = 1 6.66583e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90919 | 0.90919 | 0.90919 | 0.0 | 84.60 Neigh | 0.032001 | 0.032001 | 0.032001 | 0.0 | 2.98 Comm | 0.023403 | 0.023403 | 0.023403 | 0.0 | 2.18 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.07 Other | | 0.1092 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 197376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197376 -396.65711 -396.65711 -341.4183 62.358636 -381.30525 -705.30829 -396.65711 0 197400 -396.65894 -396.65894 -37.476592 -13.626895 -77.707568 -21.095314 -396.65894 0 197500 -396.65921 -396.65921 14.373019 13.329842 24.058199 5.7310164 -396.65921 0 197600 -396.65923 -396.65923 -1.3211273 -2.7237945 1.528622 -2.7682093 -396.65923 0 197700 -396.65923 -396.65923 -0.16458537 0.46109003 0.12121413 -1.0760603 -396.65923 0 197800 -396.65923 -396.65923 0.0036356752 0.21285498 0.010669377 -0.21261733 -396.65923 0 197900 -396.65923 -396.65923 1.6199248e-06 -3.0723554e-05 -6.2872118e-05 9.8455446e-05 -396.65923 0 198000 -396.65923 -396.65923 -3.8239729e-07 2.3555498e-06 2.4507444e-05 -2.8010186e-05 -396.65923 0 Loop time of 0.818673 on 1 procs for 624 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 = -396.65711033 -396.659226247 -396.659226247 Force two-norm initial, final = 0.720491 3.28661e-08 Force max component initial, final = 0.615656 2.44504e-08 Final line search alpha, max atom move = 1 2.44504e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68691 | 0.68691 | 0.68691 | 0.0 | 83.91 Neigh | 0.047471 | 0.047471 | 0.047471 | 0.0 | 5.80 Comm | 0.022023 | 0.022023 | 0.022023 | 0.0 | 2.69 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.08 Other | | 0.06145 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 88 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198000 -396.71984 -396.71984 -285.15235 142.89517 -442.23602 -556.1162 -396.71984 0 198100 -396.7211 -396.7211 13.165069 12.198006 11.39753 15.899672 -396.7211 0 198200 -396.7211 -396.7211 1.2248134 -0.62644972 3.7914199 0.50946992 -396.7211 0 198300 -396.72111 -396.72111 -1.234105 -1.6275614 -0.16854592 -1.9062079 -396.72111 0 198400 -396.72111 -396.72111 0.011425628 0.61475254 -0.33750715 -0.2429685 -396.72111 0 198500 -396.72111 -396.72111 -0.0019181553 -0.28191472 -0.11397565 0.39013591 -396.72111 0 198600 -396.72111 -396.72111 0.19462837 0.074660861 0.18756256 0.3216617 -396.72111 0 198700 -396.72111 -396.72111 -0.0084550613 -0.042233059 -0.040829106 0.057696981 -396.72111 0 198800 -396.72111 -396.72111 -2.2084886e-07 -2.6124689e-06 -1.1369711e-06 3.0868934e-06 -396.72111 0 198900 -396.72111 -396.72111 -9.2988109e-08 -3.7990808e-08 -1.3644404e-07 -1.0452948e-07 -396.72111 0 198925 -396.72111 -396.72111 -2.2956211e-09 -3.1709291e-09 -2.9100594e-09 -8.0587492e-10 -396.72111 0 Loop time of 1.17465 on 1 procs for 925 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 = -396.719841662 -396.721105359 -396.721105359 Force two-norm initial, final = 0.645596 4.17426e-12 Force max component initial, final = 0.485298 2.76601e-12 Final line search alpha, max atom move = 1 2.76601e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97695 | 0.97695 | 0.97695 | 0.0 | 83.17 Neigh | 0.04614 | 0.04614 | 0.04614 | 0.0 | 3.93 Comm | 0.029569 | 0.029569 | 0.029569 | 0.0 | 2.52 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.09 Other | | 0.1208 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 91 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198925 -396.77124 -396.77124 -102.54517 376.48255 -455.99941 -228.11866 -396.77124 0 199000 -396.77152 -396.77152 -1.3590841 -5.4481704 -0.45716513 1.8280831 -396.77152 0 199100 -396.77153 -396.77153 0.11972281 0.34421413 1.119295 -1.1043407 -396.77153 0 199200 -396.77153 -396.77153 -1.2111117 -0.26284728 -0.72944043 -2.6410474 -396.77153 0 199300 -396.77153 -396.77153 0.15771278 0.26473564 0.22452276 -0.016120063 -396.77153 0 199400 -396.77153 -396.77153 -0.024220364 -0.022995196 -0.019510654 -0.030155242 -396.77153 0 199500 -396.77153 -396.77153 -0.000192343 -0.00025649394 -0.00013497211 -0.00018556294 -396.77153 0 199600 -396.77153 -396.77153 -1.8319288e-06 -9.9602973e-06 -1.464585e-05 1.9110361e-05 -396.77153 0 199700 -396.77153 -396.77153 1.2555308e-08 1.0245386e-07 1.3059966e-08 -7.78479e-08 -396.77153 0 199755 -396.77153 -396.77153 2.8740637e-08 8.8092278e-09 2.7862784e-08 4.9549898e-08 -396.77153 0 Loop time of 1.22277 on 1 procs for 830 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 = -396.771242003 -396.771526313 -396.771526313 Force two-norm initial, final = 0.554884 5.09795e-11 Force max component initial, final = 0.397852 4.32323e-11 Final line search alpha, max atom move = 1 4.32323e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0197 | 1.0197 | 1.0197 | 0.0 | 83.39 Neigh | 0.0094492 | 0.0094492 | 0.0094492 | 0.0 | 0.77 Comm | 0.041476 | 0.041476 | 0.041476 | 0.0 | 3.39 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.07 Other | | 0.1511 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 199755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199755 -396.79966 -396.79966 5.5204218 503.72286 -425.79155 -61.370044 -396.79966 0 199800 -396.79982 -396.79982 1.7218729 0.82724415 2.1710194 2.1673552 -396.79982 0 199900 -396.79982 -396.79982 -0.61388983 -0.82705291 -2.4540177 1.4394012 -396.79982 0 200000 -396.79982 -396.79982 -0.1608322 -0.49209958 0.65265492 -0.64305194 -396.79982 0 200100 -396.79982 -396.79982 0.42448202 0.53124752 0.16523405 0.57696449 -396.79982 0 200200 -396.79982 -396.79982 0.0050143365 -0.02507663 0.030994739 0.0091249009 -396.79982 0 200300 -396.79982 -396.79982 0.0016559863 0.011947204 -0.0098371338 0.0028578886 -396.79982 0 200400 -396.79982 -396.79982 0.00041251807 0.00053204744 0.00017931215 0.00052619462 -396.79982 0 200412 -396.79982 -396.79982 0.0002494647 0.00070633861 -0.00026428927 0.00030634475 -396.79982 0 Loop time of 0.978954 on 1 procs for 657 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 = -396.799662405 -396.799824937 -396.799824937 Force two-norm initial, final = 0.577995 2.52143e-06 Force max component initial, final = 0.439461 6.15992e-07 Final line search alpha, max atom move = 1 6.15992e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84692 | 0.84692 | 0.84692 | 0.0 | 86.51 Neigh | 0.003921 | 0.003921 | 0.003921 | 0.0 | 0.40 Comm | 0.03564 | 0.03564 | 0.03564 | 0.0 | 3.64 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.07 Other | | 0.09164 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200412 -396.80329 -396.80329 81.645005 560.13302 -366.56654 51.368542 -396.80329 0 200500 -396.80345 -396.80345 -2.517903 -2.1327196 -3.3396616 -2.0813278 -396.80345 0 200600 -396.80345 -396.80345 -0.71973594 -1.2104771 -0.76082184 -0.18790888 -396.80345 0 200700 -396.80345 -396.80345 -0.71458396 -0.82245798 -0.70544695 -0.61584697 -396.80345 0 200800 -396.80345 -396.80345 -0.28588007 -0.83467047 -1.0802888 1.0573191 -396.80345 0 200900 -396.80345 -396.80345 -0.06568939 -0.26384461 0.14933135 -0.082554912 -396.80345 0 201000 -396.80345 -396.80345 0.22793476 0.10113438 0.2991632 0.28350672 -396.80345 0 201100 -396.80345 -396.80345 0.045571314 0.062660932 0.079202916 -0.0051499067 -396.80345 0 201200 -396.80345 -396.80345 2.7704898e-05 -0.00020654274 0.00019813394 9.1523493e-05 -396.80345 0 201300 -396.80345 -396.80345 2.1339647e-07 5.1755967e-07 1.530351e-06 -1.4077212e-06 -396.80345 0 201330 -396.80345 -396.80345 -2.0463554e-09 -1.8599488e-08 8.7964705e-09 3.663951e-09 -396.80345 0 Loop time of 1.21206 on 1 procs for 918 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 = -396.803285722 -396.803453799 -396.803453799 Force two-norm initial, final = 0.585893 3.91156e-11 Force max component initial, final = 0.488676 1.62213e-11 Final line search alpha, max atom move = 1 1.62213e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0778 | 1.0778 | 1.0778 | 0.0 | 88.92 Neigh | 0.0023382 | 0.0023382 | 0.0023382 | 0.0 | 0.19 Comm | 0.039677 | 0.039677 | 0.039677 | 0.0 | 3.27 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.08 Other | | 0.09106 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 201330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201330 -396.78308 -396.78308 162.68011 572.00327 -292.47623 208.51328 -396.78308 0 201400 -396.7834 -396.7834 11.166732 11.251329 12.934592 9.3142744 -396.7834 0 201500 -396.78341 -396.78341 -0.81687845 -1.8889886 -1.2349006 0.67325375 -396.78341 0 201600 -396.78341 -396.78341 -0.035875974 -0.060052825 -0.15203243 0.10445733 -396.78341 0 201700 -396.78341 -396.78341 0.029638693 -0.30979207 0.42752116 -0.028813007 -396.78341 0 201766 -396.78341 -396.78341 0.0038161072 0.0042251945 0.0036289961 0.003594131 -396.78341 0 Loop time of 0.501029 on 1 procs for 436 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.783082382 -396.783413315 -396.783413315 Force two-norm initial, final = 0.590984 6.80139e-06 Force max component initial, final = 0.499061 3.68555e-06 Final line search alpha, max atom move = 1 3.68555e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41853 | 0.41853 | 0.41853 | 0.0 | 83.53 Neigh | 0.022437 | 0.022437 | 0.022437 | 0.0 | 4.48 Comm | 0.015118 | 0.015118 | 0.015118 | 0.0 | 3.02 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.10 Other | | 0.04438 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 201766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201766 -396.74048 -396.74048 223.42253 511.18462 -235.9522 395.03518 -396.74048 0 201800 -396.74124 -396.74124 -17.623627 0.91968559 -20.947654 -32.842911 -396.74124 0 201900 -396.7413 -396.7413 -1.0498741 -2.0187908 -0.77651702 -0.35431443 -396.7413 0 202000 -396.7413 -396.7413 -0.85699199 -0.31784136 -1.9811025 -0.27203212 -396.7413 0 202100 -396.7413 -396.7413 -0.89226671 -0.72602578 -1.198829 -0.7519454 -396.7413 0 202200 -396.7413 -396.7413 -0.024271606 -0.049961049 -0.070703422 0.047849654 -396.7413 0 202300 -396.7413 -396.7413 -0.013999992 -0.020828985 0.012041637 -0.033212627 -396.7413 0 202400 -396.7413 -396.7413 -0.00092252518 0.0021997196 -0.0040701754 -0.00089711973 -396.7413 0 202500 -396.7413 -396.7413 8.6347233e-06 0.0013494664 -0.0012545145 -6.904772e-05 -396.7413 0 202531 -396.7413 -396.7413 -2.1388522e-07 -3.6120682e-05 -4.5352582e-05 8.0831608e-05 -396.7413 0 Loop time of 1.41501 on 1 procs for 765 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.740477319 -396.741302592 -396.741302592 Force two-norm initial, final = 0.606385 8.69372e-08 Force max component initial, final = 0.446055 7.05338e-08 Final line search alpha, max atom move = 1 7.05338e-08 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2348 | 1.2348 | 1.2348 | 0.0 | 87.27 Neigh | 0.019428 | 0.019428 | 0.019428 | 0.0 | 1.37 Comm | 0.023501 | 0.023501 | 0.023501 | 0.0 | 1.66 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.06 Other | | 0.1363 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202531 -396.67579 -396.67579 198.36288 341.37505 -241.64413 495.35771 -396.67579 0 202600 -396.67687 -396.67687 2.447598 -9.9357087 17.313233 -0.034730507 -396.67687 0 202700 -396.67689 -396.67689 -0.1436908 2.0500539 -2.646564 0.1654377 -396.67689 0 202800 -396.67689 -396.67689 1.7707959 1.4806596 1.361226 2.470502 -396.67689 0 202900 -396.67689 -396.67689 0.065379908 0.67968188 -0.23033076 -0.25321141 -396.67689 0 203000 -396.67689 -396.67689 0.00024115835 0.00021659619 0.00028802144 0.00021885743 -396.67689 0 203100 -396.67689 -396.67689 7.4466455e-06 1.2710585e-05 1.9840835e-06 7.6452678e-06 -396.67689 0 203200 -396.67689 -396.67689 7.0272423e-08 2.1856663e-08 1.0762169e-07 8.1338918e-08 -396.67689 0 203250 -396.67689 -396.67689 9.0210139e-09 1.7977094e-08 -5.5708442e-09 1.4656792e-08 -396.67689 0 Loop time of 1.10059 on 1 procs for 719 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 = -396.675788445 -396.676885534 -396.676885534 Force two-norm initial, final = 0.575792 2.09742e-11 Force max component initial, final = 0.432328 1.56899e-11 Final line search alpha, max atom move = 1 1.56899e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95191 | 0.95191 | 0.95191 | 0.0 | 86.49 Neigh | 0.037825 | 0.037825 | 0.037825 | 0.0 | 3.44 Comm | 0.022637 | 0.022637 | 0.022637 | 0.0 | 2.06 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.07 Other | | 0.08735 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 203250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203250 -396.58725 -396.58725 143.23348 138.00133 -246.2613 537.9604 -396.58725 0 203300 -396.58837 -396.58837 11.588344 9.8001599 15.582317 9.3825547 -396.58837 0 203400 -396.58841 -396.58841 0.17619105 -1.677823 1.55004 0.65635608 -396.58841 0 203500 -396.58841 -396.58841 0.96311544 2.0045413 1.1340827 -0.24927771 -396.58841 0 203600 -396.58841 -396.58841 0.23411247 0.63458256 0.36102547 -0.29327061 -396.58841 0 203700 -396.58841 -396.58841 -0.0056924831 -0.017077201 -0.0057900365 0.0057897885 -396.58841 0 203800 -396.58841 -396.58841 -4.4186873e-07 7.4902957e-06 -5.2031338e-06 -3.6127681e-06 -396.58841 0 203900 -396.58841 -396.58841 1.7975305e-09 -9.5342727e-08 -1.056131e-07 2.0634842e-07 -396.58841 0 204000 -396.58841 -396.58841 -1.728129e-08 -1.4040034e-08 -2.0251176e-08 -1.755266e-08 -396.58841 0 204031 -396.58841 -396.58841 -1.6454872e-09 -1.3147477e-09 2.5029242e-09 -6.124638e-09 -396.58841 0 Loop time of 0.788647 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.587254129 -396.588414308 -396.588414308 Force two-norm initial, final = 0.542572 8.53245e-12 Force max component initial, final = 0.469591 5.34549e-12 Final line search alpha, max atom move = 1 5.34549e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67154 | 0.67154 | 0.67154 | 0.0 | 85.15 Neigh | 0.024975 | 0.024975 | 0.024975 | 0.0 | 3.17 Comm | 0.023036 | 0.023036 | 0.023036 | 0.0 | 2.92 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.10 Other | | 0.06819 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204031 -396.4749 -396.4749 104.28093 -49.829248 -225.26245 587.9345 -396.4749 0 204100 -396.47633 -396.47633 0.69277933 -4.0571286 -1.1867361 7.3222026 -396.47633 0 204200 -396.47634 -396.47634 1.203463 -0.51629224 2.7219499 1.4047314 -396.47634 0 204300 -396.47634 -396.47634 0.061487428 -0.13370282 0.88767459 -0.56950949 -396.47634 0 204400 -396.47634 -396.47634 0.030302652 -0.011953737 -0.35080404 0.45366573 -396.47634 0 204500 -396.47634 -396.47634 0.00034143499 0.00086894971 0.0031645628 -0.0030092075 -396.47634 0 204600 -396.47634 -396.47634 3.2352569e-06 2.5449918e-05 -4.8191505e-05 3.2447358e-05 -396.47634 0 204700 -396.47634 -396.47634 5.8629537e-08 -1.9044189e-07 7.7940452e-07 -4.1307402e-07 -396.47634 0 204800 -396.47634 -396.47634 -1.5548969e-08 -1.7778604e-08 -2.798264e-08 -8.8566202e-10 -396.47634 0 204848 -396.47634 -396.47634 -3.1250474e-09 -4.8486613e-09 -1.2602314e-09 -3.2662494e-09 -396.47634 0 Loop time of 0.852227 on 1 procs for 817 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 = -396.474898156 -396.476343276 -396.476343276 Force two-norm initial, final = 0.566824 5.51131e-12 Force max component initial, final = 0.51328 4.23377e-12 Final line search alpha, max atom move = 1 4.23377e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72755 | 0.72755 | 0.72755 | 0.0 | 85.37 Neigh | 0.025499 | 0.025499 | 0.025499 | 0.0 | 2.99 Comm | 0.025295 | 0.025295 | 0.025295 | 0.0 | 2.97 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.09 Other | | 0.07296 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204848 -396.3433 -396.3433 108.92653 -195.47828 -183.55885 705.81671 -396.3433 0 204900 -396.34585 -396.34585 -1.3576503 -13.504418 6.360909 3.0705579 -396.34585 0 205000 -396.3459 -396.3459 -1.7755341 -2.3478339 -0.14051196 -2.8382565 -396.3459 0 205100 -396.3459 -396.3459 -0.12085363 -0.22622137 -0.018498242 -0.11784127 -396.3459 0 205200 -396.3459 -396.3459 -0.001840913 0.0090266372 -0.013375113 -0.0011742628 -396.3459 0 205300 -396.3459 -396.3459 0.00015286701 7.1772728e-05 0.00036323574 2.3592553e-05 -396.3459 0 205400 -396.3459 -396.3459 7.1834512e-07 7.0604201e-07 7.995136e-07 6.4947977e-07 -396.3459 0 205500 -396.3459 -396.3459 -9.4345339e-09 -5.4883329e-09 -2.9762285e-08 6.9470161e-09 -396.3459 0 205533 -396.3459 -396.3459 1.5572803e-08 2.6446828e-08 9.3558235e-09 1.0915757e-08 -396.3459 0 Loop time of 0.715634 on 1 procs for 685 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 = -396.343303338 -396.345900331 -396.345900331 Force two-norm initial, final = 0.681908 2.70682e-11 Force max component initial, final = 0.616261 2.30991e-11 Final line search alpha, max atom move = 1 2.30991e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60813 | 0.60813 | 0.60813 | 0.0 | 84.98 Neigh | 0.023373 | 0.023373 | 0.023373 | 0.0 | 3.27 Comm | 0.020844 | 0.020844 | 0.020844 | 0.0 | 2.91 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.09 Other | | 0.06245 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205533 -396.20287 -396.20287 121.38825 -311.28703 -142.3904 817.84216 -396.20287 0 205600 -396.20699 -396.20699 3.7626923 3.2503617 3.2779009 4.7598142 -396.20699 0 205700 -396.20702 -396.20702 -0.90774838 -1.6069259 -2.3837874 1.2674681 -396.20702 0 205800 -396.20702 -396.20702 -0.37621109 -0.83312897 0.11660584 -0.41211014 -396.20702 0 205900 -396.20702 -396.20702 0.023684578 -0.0074560527 0.12171987 -0.043210085 -396.20702 0 206000 -396.20702 -396.20702 -0.028244334 0.21057791 -0.050204059 -0.24510686 -396.20702 0 206100 -396.20702 -396.20702 0.0014758723 0.0015298927 0.0011577228 0.0017400014 -396.20702 0 206126 -396.20702 -396.20702 -0.00018588708 2.3842572e-05 -0.00080741874 0.00022591494 -396.20702 0 Loop time of 0.820812 on 1 procs for 593 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.20286856 -396.207021638 -396.207021638 Force two-norm initial, final = 0.804558 1.00888e-06 Force max component initial, final = 0.714182 7.05221e-07 Final line search alpha, max atom move = 1 7.05221e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69928 | 0.69928 | 0.69928 | 0.0 | 85.19 Neigh | 0.030115 | 0.030115 | 0.030115 | 0.0 | 3.67 Comm | 0.018478 | 0.018478 | 0.018478 | 0.0 | 2.25 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.07 Other | | 0.07224 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206126 -396.06266 -396.06266 88.800248 -380.89317 -109.36825 756.66216 -396.06266 0 206200 -396.06656 -396.06656 -2.7911634 -4.0967588 -3.9873424 -0.2893889 -396.06656 0 206300 -396.06661 -396.06661 0.41615574 0.073952748 -0.45528703 1.6298015 -396.06661 0 206400 -396.06662 -396.06662 -0.045106818 -0.27903898 -0.30195965 0.44567818 -396.06662 0 206500 -396.06662 -396.06662 -0.02646654 -0.060393742 -0.01382874 -0.0051771375 -396.06662 0 206600 -396.06662 -396.06662 -1.3381717e-05 2.5995703e-05 -0.00018244674 0.00011630588 -396.06662 0 206700 -396.06662 -396.06662 -7.2850715e-08 -2.5641781e-07 -1.0385126e-07 1.4171693e-07 -396.06662 0 206765 -396.06662 -396.06662 3.5558364e-10 8.5340905e-09 3.1616872e-09 -1.0629027e-08 -396.06662 0 Loop time of 0.975753 on 1 procs for 639 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 = -396.062658279 -396.066615713 -396.066615713 Force two-norm initial, final = 0.776445 2.28746e-11 Force max component initial, final = 0.660896 9.28146e-12 Final line search alpha, max atom move = 1 9.28146e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78059 | 0.78059 | 0.78059 | 0.0 | 80.00 Neigh | 0.045642 | 0.045642 | 0.045642 | 0.0 | 4.68 Comm | 0.047034 | 0.047034 | 0.047034 | 0.0 | 4.82 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.06 Other | | 0.1018 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206765 -395.92607 -395.92607 85.143212 -364.28288 -61.111068 680.82358 -395.92607 0 206800 -395.92941 -395.92941 1.5869289 5.3702097 -1.7324829 1.12306 -395.92941 0 206900 -395.92959 -395.92959 -4.6468537 -10.460988 -4.1404542 0.66088102 -395.92959 0 207000 -395.92959 -395.92959 -1.8929504 0.10732306 -4.8724732 -0.9137009 -395.92959 0 207100 -395.92959 -395.92959 -1.6097046 -3.2807298 -0.63193833 -0.91644562 -395.92959 0 207200 -395.92959 -395.92959 -0.19247653 -0.43282985 -0.66732233 0.52272257 -395.92959 0 207300 -395.92959 -395.92959 0.09769806 0.13526129 0.10573378 0.052099108 -395.92959 0 207400 -395.92959 -395.92959 0.0034005842 0.0084590922 0.005326495 -0.0035838344 -395.92959 0 207500 -395.92959 -395.92959 -2.6889071e-05 -0.00018649005 0.00025259206 -0.00014676922 -395.92959 0 207600 -395.92959 -395.92959 -1.1245946e-08 1.2532618e-07 1.3119553e-07 -2.9025955e-07 -395.92959 0 207700 -395.92959 -395.92959 1.0907924e-09 2.3986073e-09 4.0674538e-09 -3.1936837e-09 -395.92959 0 207794 -395.92959 -395.92959 -5.8918403e-10 1.3556087e-09 -9.6370122e-11 -3.0267906e-09 -395.92959 0 Loop time of 1.40026 on 1 procs for 1029 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 = -395.926066868 -395.929593341 -395.929593341 Force two-norm initial, final = 0.706425 3.26185e-12 Force max component initial, final = 0.594775 2.64372e-12 Final line search alpha, max atom move = 1 2.64372e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2087 | 1.2087 | 1.2087 | 0.0 | 86.32 Neigh | 0.025062 | 0.025062 | 0.025062 | 0.0 | 1.79 Comm | 0.042557 | 0.042557 | 0.042557 | 0.0 | 3.04 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.08 Other | | 0.1227 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 207794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207794 -395.79882 -395.79882 101.93343 -306.79487 -12.285286 624.88044 -395.79882 0 207800 -395.80093 -395.80093 23.075205 36.097353 2.4501083 30.678154 -395.80093 0 207900 -395.80196 -395.80196 -4.4518395 22.943448 -19.355418 -16.943548 -395.80196 0 208000 -395.80197 -395.80197 -0.65865046 -0.48273209 -0.45582945 -1.0373898 -395.80197 0 208100 -395.80197 -395.80197 -0.2781402 -0.20199948 -0.27099009 -0.36143103 -395.80197 0 208200 -395.80197 -395.80197 -0.043872942 0.37063742 -0.31612631 -0.18612993 -395.80197 0 208300 -395.80197 -395.80197 -0.011791637 -0.024977506 -0.0047508571 -0.005646548 -395.80197 0 208400 -395.80197 -395.80197 -0.0015290588 -0.00096208965 -0.0024042242 -0.0012208626 -395.80197 0 208500 -395.80197 -395.80197 1.3036585e-05 1.21774e-05 1.3626153e-05 1.3306201e-05 -395.80197 0 208564 -395.80197 -395.80197 -8.2938506e-08 -5.3033775e-08 -1.8486857e-08 -1.7729489e-07 -395.80197 0 Loop time of 1.00891 on 1 procs for 770 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.798820913 -395.801966839 -395.801966839 Force two-norm initial, final = 0.636952 1.76306e-10 Force max component initial, final = 0.546018 1.54899e-10 Final line search alpha, max atom move = 1 1.54899e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83375 | 0.83375 | 0.83375 | 0.0 | 82.64 Neigh | 0.068689 | 0.068689 | 0.068689 | 0.0 | 6.81 Comm | 0.039308 | 0.039308 | 0.039308 | 0.0 | 3.90 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.07 Other | | 0.06626 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208564 -395.68721 -395.68721 121.15836 -246.26936 28.435476 581.30896 -395.68721 0 208600 -395.6898 -395.6898 -99.494782 -33.825616 -171.38469 -93.274043 -395.6898 0 208700 -395.68994 -395.68994 0.69843555 3.1154553 -0.43698242 -0.58316627 -395.68994 0 208800 -395.68994 -395.68994 -1.9883511 -0.74166449 -4.2736517 -0.94973713 -395.68994 0 208900 -395.68994 -395.68994 -0.76587108 0.26799158 -1.8926012 -0.6730036 -395.68994 0 209000 -395.68994 -395.68994 -0.0087453995 0.0050845637 0.0033596585 -0.034680421 -395.68994 0 209100 -395.68994 -395.68994 0.0028005225 -0.029050402 0.0027269398 0.03472503 -395.68994 0 209200 -395.68994 -395.68994 5.5854257e-05 -0.00025713261 0.00050817379 -8.3478414e-05 -395.68994 0 209274 -395.68994 -395.68994 -4.8660868e-07 -0.000478181 0.00032597423 0.00015074694 -395.68994 0 Loop time of 1.62296 on 1 procs for 710 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.687211467 -395.68994063 -395.68994063 Force two-norm initial, final = 0.577864 5.57893e-07 Force max component initial, final = 0.508069 4.18124e-07 Final line search alpha, max atom move = 1 4.18124e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.385 | 1.385 | 1.385 | 0.0 | 85.34 Neigh | 0.047967 | 0.047967 | 0.047967 | 0.0 | 2.96 Comm | 0.056363 | 0.056363 | 0.056363 | 0.0 | 3.47 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.05 Other | | 0.1326 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209274 -395.59633 -395.59633 121.7654 -222.78452 58.734124 529.34661 -395.59633 0 209300 -395.59825 -395.59825 7.879552 -13.448424 36.004702 1.0823786 -395.59825 0 209400 -395.59848 -395.59848 -5.0570981 0.23126119 -2.1176188 -13.284937 -395.59848 0 209500 -395.59849 -395.59849 -1.8978123 0.14349689 -2.9902774 -2.8466565 -395.59849 0 209600 -395.59849 -395.59849 -1.2491322 0.40837804 -3.1504536 -1.0053209 -395.59849 0 209700 -395.59849 -395.59849 -0.014153101 -0.013256922 0.0041093693 -0.03331175 -395.59849 0 209800 -395.59849 -395.59849 -0.00044359383 4.5904656e-05 -0.00064266208 -0.00073402406 -395.59849 0 209900 -395.59849 -395.59849 -2.7806635e-06 1.467761e-06 -1.8986845e-06 -7.9110671e-06 -395.59849 0 210000 -395.59849 -395.59849 -1.2354372e-07 5.6577979e-07 -8.2572623e-07 -1.106847e-07 -395.59849 0 210026 -395.59849 -395.59849 -3.6928931e-07 -4.8242475e-07 -4.3955423e-07 -1.8588894e-07 -395.59849 0 Loop time of 1.05428 on 1 procs for 752 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.596333015 -395.598487021 -395.598487021 Force two-norm initial, final = 0.52464 6.77899e-10 Force max component initial, final = 0.462779 4.21943e-10 Final line search alpha, max atom move = 1 4.21943e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88393 | 0.88393 | 0.88393 | 0.0 | 83.84 Neigh | 0.03084 | 0.03084 | 0.03084 | 0.0 | 2.93 Comm | 0.062862 | 0.062862 | 0.062862 | 0.0 | 5.96 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.08 Other | | 0.07565 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 59 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 : 210026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210026 -395.52817 -395.52817 67.862059 -303.39679 74.799501 432.18347 -395.52817 0 210100 -395.52947 -395.52947 6.4042563 23.166373 0.77675081 -4.7303555 -395.52947 0 210200 -395.52949 -395.52949 0.31445113 2.1500718 -3.071156 1.8644376 -395.52949 0 210300 -395.52949 -395.52949 0.49420187 0.31013404 2.3436836 -1.171212 -395.52949 0 210400 -395.52949 -395.52949 -0.64325948 -0.084631052 0.23907301 -2.0842204 -395.52949 0 210500 -395.52949 -395.52949 -0.034783808 -0.13018487 -0.011235134 0.03706858 -395.52949 0 210600 -395.52949 -395.52949 -0.077693659 -0.11391503 -0.0037212392 -0.11544471 -395.52949 0 210700 -395.52949 -395.52949 -0.050728487 -0.0001073767 -0.078741992 -0.073336092 -395.52949 0 210800 -395.52949 -395.52949 0.0019949536 -0.0014838981 0.0041390733 0.0033296857 -395.52949 0 210900 -395.52949 -395.52949 2.6805735e-07 3.3360558e-07 1.8366643e-07 2.8690005e-07 -395.52949 0 211000 -395.52949 -395.52949 2.2718077e-09 1.3676874e-09 -5.9500223e-10 6.0427379e-09 -395.52949 0 211100 -395.52949 -395.52949 9.1578305e-10 5.2853699e-09 -6.5262781e-11 -2.4727579e-09 -395.52949 0 211115 -395.52949 -395.52949 -1.6719497e-09 -3.8936998e-09 -1.3380019e-09 2.1585254e-10 -395.52949 0 Loop time of 1.28658 on 1 procs for 1089 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 = -395.528169949 -395.52949003 -395.52949003 Force two-norm initial, final = 0.477883 3.72743e-12 Force max component initial, final = 0.377938 3.4064e-12 Final line search alpha, max atom move = 1 3.4064e-12 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1178 | 1.1178 | 1.1178 | 0.0 | 86.88 Neigh | 0.020877 | 0.020877 | 0.020877 | 0.0 | 1.62 Comm | 0.035357 | 0.035357 | 0.035357 | 0.0 | 2.75 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.02 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.10 Other | | 0.111 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 211115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211115 -395.48139 -395.48139 5.3444149 -363.70322 71.071402 308.66506 -395.48139 0 211200 -395.482 -395.482 0.92457619 2.9484197 1.0519694 -1.2266606 -395.482 0 211300 -395.482 -395.482 1.2812632 3.042628 2.1624225 -1.3612607 -395.482 0 211400 -395.482 -395.482 -0.050060986 0.55920667 -0.54033402 -0.1690556 -395.482 0 211500 -395.482 -395.482 -0.089807388 -0.10213342 -0.061519368 -0.10576938 -395.482 0 211600 -395.482 -395.482 0.0044487244 0.0056114688 0.0027318998 0.0050028045 -395.482 0 211700 -395.482 -395.482 6.7453646e-06 1.0020123e-05 2.2534666e-06 7.9625037e-06 -395.482 0 211800 -395.482 -395.482 6.5270438e-09 -3.6018153e-07 2.9729167e-07 8.2471e-08 -395.482 0 211826 -395.482 -395.482 5.060831e-08 3.2613767e-08 2.4224519e-08 9.4986644e-08 -395.482 0 Loop time of 1.00146 on 1 procs for 711 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 = -395.481390895 -395.482000219 -395.482000219 Force two-norm initial, final = 0.426544 1.16404e-10 Force max component initial, final = 0.318118 8.30707e-11 Final line search alpha, max atom move = 1 8.30707e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85849 | 0.85849 | 0.85849 | 0.0 | 85.72 Neigh | 0.016731 | 0.016731 | 0.016731 | 0.0 | 1.67 Comm | 0.037266 | 0.037266 | 0.037266 | 0.0 | 3.72 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.08 Other | | 0.08807 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 211826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211826 -395.45604 -395.45604 2.0311992 -234.19916 44.1093 196.18346 -395.45604 0 211900 -395.45625 -395.45625 7.28 6.9783035 7.2626361 7.5990603 -395.45625 0 212000 -395.45625 -395.45625 3.3231102 -0.82653904 5.2144152 5.5814544 -395.45625 0 212100 -395.45625 -395.45625 2.1131787 2.583003 3.7716752 -0.015142029 -395.45625 0 212200 -395.45625 -395.45625 0.45897979 0.24084605 1.1541833 -0.018089922 -395.45625 0 212300 -395.45625 -395.45625 0.0084511182 0.029440002 0.01026214 -0.014348787 -395.45625 0 212400 -395.45625 -395.45625 2.6301011e-05 -4.3283607e-05 -8.3111442e-07 0.00012301776 -395.45625 0 212500 -395.45625 -395.45625 9.0926973e-06 9.1443428e-06 1.0804969e-05 7.3287801e-06 -395.45625 0 212600 -395.45625 -395.45625 -4.6952779e-09 7.875628e-08 -7.6438915e-08 -1.6403199e-08 -395.45625 0 212622 -395.45625 -395.45625 -1.5454958e-08 -1.1408119e-08 -3.1090672e-08 -3.866082e-09 -395.45625 0 Loop time of 0.930597 on 1 procs for 796 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.456038125 -395.456253747 -395.456253747 Force two-norm initial, final = 0.272107 3.35632e-11 Force max component initial, final = 0.204869 2.71971e-11 Final line search alpha, max atom move = 1 2.71971e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79864 | 0.79864 | 0.79864 | 0.0 | 85.82 Neigh | 0.019433 | 0.019433 | 0.019433 | 0.0 | 2.09 Comm | 0.027814 | 0.027814 | 0.027814 | 0.0 | 2.99 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.10 Other | | 0.08366 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 212622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212622 -395.45321 -395.45321 23.286388 -13.129605 9.9094538 73.079316 -395.45321 0 212700 -395.45324 -395.45324 -1.5200106 -1.810381 -1.3512017 -1.3984493 -395.45324 0 212800 -395.45324 -395.45324 -0.0032848918 -0.064470128 -0.086359857 0.14097531 -395.45324 0 212900 -395.45324 -395.45324 -0.023030387 -0.027435236 -0.0053097274 -0.036346196 -395.45324 0 213000 -395.45324 -395.45324 -1.6214854e-05 -2.8449694e-05 3.9580774e-06 -2.4152946e-05 -395.45324 0 213097 -395.45324 -395.45324 -1.5320423e-07 -2.2601021e-07 -8.608589e-08 -1.4751659e-07 -395.45324 0 Loop time of 0.545193 on 1 procs for 475 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.453210792 -395.453240638 -395.453240638 Force two-norm initial, final = 0.0664872 2.73679e-10 Force max component initial, final = 0.0639314 1.97728e-10 Final line search alpha, max atom move = 1 1.97728e-10 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4734 | 0.4734 | 0.4734 | 0.0 | 86.83 Neigh | 0.0057125 | 0.0057125 | 0.0057125 | 0.0 | 1.05 Comm | 0.016157 | 0.016157 | 0.016157 | 0.0 | 2.96 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.09 Other | | 0.04934 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 213097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213097 -395.4732 -395.4732 37.968379 205.90685 -20.25952 -71.742192 -395.4732 0 213100 -395.47321 -395.47321 8.64053 17.054258 19.661351 -10.794019 -395.47321 0 213200 -395.47328 -395.47328 -0.21881972 -1.1939924 -0.11524899 0.65278222 -395.47328 0 213300 -395.47328 -395.47328 0.82851825 1.0412665 0.83884629 0.60544193 -395.47328 0 213400 -395.47328 -395.47328 -0.31964179 -0.24067021 -0.22869641 -0.48955875 -395.47328 0 213500 -395.47328 -395.47328 -0.00075486253 -0.028002324 0.0099542443 0.015783492 -395.47328 0 213600 -395.47328 -395.47328 -0.0048192676 -0.01937511 -0.0036162247 0.008533532 -395.47328 0 213700 -395.47328 -395.47328 -0.00046529042 -0.00069244164 -0.00043500926 -0.00026842035 -395.47328 0 213800 -395.47328 -395.47328 -4.9930149e-06 -7.816292e-06 -2.6379928e-06 -4.5247599e-06 -395.47328 0 213900 -395.47328 -395.47328 -8.9497622e-10 1.467962e-08 -4.6010505e-09 -1.2763498e-08 -395.47328 0 213976 -395.47328 -395.47328 4.0926308e-09 -1.1207562e-10 6.0127815e-09 6.3771864e-09 -395.47328 0 Loop time of 1.15693 on 1 procs for 879 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 = -395.473199426 -395.473277544 -395.473277544 Force two-norm initial, final = 0.192881 8.01105e-12 Force max component initial, final = 0.180138 5.57948e-12 Final line search alpha, max atom move = 1 5.57948e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99358 | 0.99358 | 0.99358 | 0.0 | 85.88 Neigh | 0.0052152 | 0.0052152 | 0.0052152 | 0.0 | 0.45 Comm | 0.035641 | 0.035641 | 0.035641 | 0.0 | 3.08 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.09 Other | | 0.1213 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213976 -395.51561 -395.51561 13.934285 336.71241 -46.817981 -248.09157 -395.51561 0 214000 -395.51599 -395.51599 43.525666 60.858395 25.13803 44.580573 -395.51599 0 214100 -395.51606 -395.51606 -6.1956986 -3.9011922 -4.4440701 -10.241833 -395.51606 0 214200 -395.51606 -395.51606 -4.2983237 -5.8495597 -2.7608197 -4.2845916 -395.51606 0 214300 -395.51606 -395.51606 -0.081782174 -1.9499139 2.6607716 -0.95620423 -395.51606 0 214400 -395.51606 -395.51606 -0.017839237 -0.016482394 -0.016251409 -0.020783907 -395.51606 0 214500 -395.51606 -395.51606 -0.00010618332 0.00055921 -0.0012082637 0.00033050371 -395.51606 0 214600 -395.51606 -395.51606 -0.0001634044 -0.0001107695 -0.00015415609 -0.0002252876 -395.51606 0 214700 -395.51606 -395.51606 1.3844877e-08 -2.5130328e-06 2.2008704e-06 3.5369703e-07 -395.51606 0 214779 -395.51606 -395.51606 -6.5565791e-08 -3.5451634e-07 4.5295784e-07 -2.9513887e-07 -395.51606 0 Loop time of 0.957763 on 1 procs for 803 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.515607782 -395.516059646 -395.516059646 Force two-norm initial, final = 0.372108 5.71656e-10 Force max component initial, final = 0.294572 3.96271e-10 Final line search alpha, max atom move = 1 3.96271e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80922 | 0.80922 | 0.80922 | 0.0 | 84.49 Neigh | 0.031003 | 0.031003 | 0.031003 | 0.0 | 3.24 Comm | 0.028933 | 0.028933 | 0.028933 | 0.0 | 3.02 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.0016816 | 0.0016816 | 0.0016816 | 0.0 | 0.18 Other | | 0.08676 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 62 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 : 214779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214779 -395.58074 -395.58074 -76.640943 286.77717 -54.985269 -461.71473 -395.58074 0 214800 -395.5819 -395.5819 -103.07383 9.25671 -253.9287 -64.549516 -395.5819 0 214900 -395.58209 -395.58209 -0.0054118267 10.641447 -17.407589 6.7499066 -395.58209 0 215000 -395.58209 -395.58209 -0.16155775 0.27286022 -1.1283602 0.37082677 -395.58209 0 215100 -395.58209 -395.58209 -0.059264116 0.0010225216 -0.26034523 0.081530358 -395.58209 0 215200 -395.58209 -395.58209 8.4400481e-05 0.0001956926 -3.4585796e-05 9.2094641e-05 -395.58209 0 215300 -395.58209 -395.58209 -4.9071592e-07 -2.1361708e-07 -1.7047066e-07 -1.08806e-06 -395.58209 0 215315 -395.58209 -395.58209 4.4749103e-08 7.1794644e-08 1.7654552e-08 4.4798114e-08 -395.58209 0 Loop time of 0.696799 on 1 procs for 536 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.580739286 -395.582091439 -395.582091439 Force two-norm initial, final = 0.487838 8.02154e-11 Force max component initial, final = 0.403896 6.27791e-11 Final line search alpha, max atom move = 1 6.27791e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56447 | 0.56447 | 0.56447 | 0.0 | 81.01 Neigh | 0.051527 | 0.051527 | 0.051527 | 0.0 | 7.39 Comm | 0.020205 | 0.020205 | 0.020205 | 0.0 | 2.90 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.09 Other | | 0.05982 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 53 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 : 215315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215315 -395.67108 -395.67108 -182.0683 159.32152 -45.767638 -659.75879 -395.67108 0 215400 -395.67368 -395.67368 24.631182 20.01863 38.578339 15.296575 -395.67368 0 215500 -395.67369 -395.67369 -0.57524636 -0.16493545 -1.9590736 0.39826998 -395.67369 0 215600 -395.67369 -395.67369 -0.36810486 -0.38180439 -0.56238291 -0.16012728 -395.67369 0 215700 -395.67369 -395.67369 -0.03556242 -0.020908238 -0.04820074 -0.037578282 -395.67369 0 215800 -395.67369 -395.67369 -2.9515105e-05 -0.0012717309 0.0018268092 -0.00064362358 -395.67369 0 215900 -395.67369 -395.67369 4.7695011e-08 1.006635e-06 -6.1659461e-07 -2.4695534e-07 -395.67369 0 216000 -395.67369 -395.67369 -5.6528848e-10 -1.6212503e-09 2.3199084e-09 -2.3945235e-09 -395.67369 0 216016 -395.67369 -395.67369 4.2436618e-09 3.5874494e-09 3.8258873e-09 5.3176486e-09 -395.67369 0 Loop time of 0.953342 on 1 procs for 701 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.671077823 -395.673691037 -395.673691037 Force two-norm initial, final = 0.612309 7.18582e-12 Force max component initial, final = 0.577019 4.65115e-12 Final line search alpha, max atom move = 1 4.65115e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80796 | 0.80796 | 0.80796 | 0.0 | 84.75 Neigh | 0.026893 | 0.026893 | 0.026893 | 0.0 | 2.82 Comm | 0.040708 | 0.040708 | 0.040708 | 0.0 | 4.27 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.08 Other | | 0.07684 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216016 -395.78693 -395.78693 -208.52211 158.88298 -21.950362 -762.49896 -395.78693 0 216100 -395.79032 -395.79032 -0.9314518 2.6631092 7.6835332 -13.140998 -395.79032 0 216200 -395.79035 -395.79035 -1.5910572 -3.0385449 -0.65476155 -1.0798652 -395.79035 0 216300 -395.79035 -395.79035 0.17673807 0.25497142 0.018117086 0.25712569 -395.79035 0 216383 -395.79035 -395.79035 0.0099785842 0.010215964 0.0077726114 0.011947177 -395.79035 0 Loop time of 0.441972 on 1 procs for 367 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 = -395.78693337 -395.790346581 -395.790346581 Force two-norm initial, final = 0.703859 1.53472e-05 Force max component initial, final = 0.666659 1.04466e-05 Final line search alpha, max atom move = 1 1.04466e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35324 | 0.35324 | 0.35324 | 0.0 | 79.92 Neigh | 0.035214 | 0.035214 | 0.035214 | 0.0 | 7.97 Comm | 0.014246 | 0.014246 | 0.014246 | 0.0 | 3.22 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.10 Other | | 0.03878 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216383 -395.92318 -395.92318 -179.33009 238.50202 12.99965 -789.49193 -395.92318 0 216400 -395.9263 -395.9263 -197.96237 -369.74656 -64.278229 -159.86233 -395.9263 0 216500 -395.92682 -395.92682 -14.277376 32.395338 -52.912826 -22.314639 -395.92682 0 216600 -395.92685 -395.92685 -2.7170985 -1.7426775 -2.5927981 -3.81582 -395.92685 0 216700 -395.92685 -395.92685 0.31090798 0.094287891 0.47253099 0.36590505 -395.92685 0 216800 -395.92685 -395.92685 0.063883624 0.044191996 0.088284267 0.05917461 -395.92685 0 216900 -395.92685 -395.92685 0.00030668268 0.00020337554 0.0017931711 -0.0010764986 -395.92685 0 217000 -395.92685 -395.92685 1.736122e-05 2.5286801e-05 1.2435644e-05 1.4361213e-05 -395.92685 0 217100 -395.92685 -395.92685 -6.4343004e-08 1.8942069e-06 -3.4195293e-06 1.3322934e-06 -395.92685 0 217200 -395.92685 -395.92685 -9.1184602e-10 -1.0502157e-09 -2.0754938e-09 3.9017143e-10 -395.92685 0 217241 -395.92685 -395.92685 2.5409511e-09 3.0530902e-09 2.8130473e-09 1.7567159e-09 -395.92685 0 Loop time of 1.02557 on 1 procs for 858 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.923176274 -395.926853448 -395.926853448 Force two-norm initial, final = 0.747128 4.14286e-12 Force max component initial, final = 0.690035 2.66724e-12 Final line search alpha, max atom move = 1 2.66724e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85023 | 0.85023 | 0.85023 | 0.0 | 82.90 Neigh | 0.049365 | 0.049365 | 0.049365 | 0.0 | 4.81 Comm | 0.033778 | 0.033778 | 0.033778 | 0.0 | 3.29 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.09 Other | | 0.09103 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 97 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217241 -396.07159 -396.07159 -129.07599 336.97263 55.868579 -780.06916 -396.07159 0 217300 -396.07519 -396.07519 1.3759596 18.875111 -6.4862252 -8.2610074 -396.07519 0 217400 -396.07525 -396.07525 13.650076 19.979723 16.129702 4.8408043 -396.07525 0 217500 -396.07526 -396.07526 5.8174628 3.2933416 4.483961 9.6750856 -396.07526 0 217600 -396.07527 -396.07527 -6.1695358 -6.5882103 -4.6028761 -7.3175209 -396.07527 0 217700 -396.07527 -396.07527 0.69750699 0.77260568 0.73298746 0.58692782 -396.07527 0 217800 -396.07527 -396.07527 -0.0046194072 -0.0029182907 -0.0060260167 -0.0049139141 -396.07527 0 217900 -396.07527 -396.07527 -2.6932778e-06 -4.5489184e-06 -2.263972e-06 -1.2669429e-06 -396.07527 0 218000 -396.07527 -396.07527 6.6349956e-08 -2.0483871e-07 2.6552973e-07 1.3835885e-07 -396.07527 0 218098 -396.07527 -396.07527 6.8393489e-09 1.1841531e-08 -7.3124495e-10 9.4077604e-09 -396.07527 0 Loop time of 1.16062 on 1 procs for 857 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.071588656 -396.075272834 -396.075272834 Force two-norm initial, final = 0.772197 1.34271e-11 Force max component initial, final = 0.681621 1.03424e-11 Final line search alpha, max atom move = 1 1.03424e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9478 | 0.9478 | 0.9478 | 0.0 | 81.66 Neigh | 0.04915 | 0.04915 | 0.04915 | 0.0 | 4.23 Comm | 0.030501 | 0.030501 | 0.030501 | 0.0 | 2.63 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.09 Other | | 0.132 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218098 -396.22346 -396.22346 -93.97385 398.87251 98.897843 -779.6919 -396.22346 0 218100 -396.22371 -396.22371 -146.89593 -180.97372 -186.61526 -73.098818 -396.22371 0 218200 -396.22719 -396.22719 3.8195631 6.9102822 25.679416 -21.131009 -396.22719 0 218300 -396.2272 -396.2272 0.21483671 -0.42384126 -1.3685067 2.4368581 -396.2272 0 218400 -396.2272 -396.2272 -1.2701823 -1.7049415 -1.9870374 -0.11856795 -396.2272 0 218500 -396.2272 -396.2272 -0.40924139 0.20257725 0.040270432 -1.4705719 -396.2272 0 218600 -396.2272 -396.2272 -0.033639671 -0.22070969 0.15922803 -0.039437357 -396.2272 0 218700 -396.2272 -396.2272 -0.0072770969 -0.0081917415 -0.003718292 -0.0099212572 -396.2272 0 218800 -396.2272 -396.2272 -0.0031929248 -0.0027322182 -0.0034586089 -0.0033879472 -396.2272 0 218900 -396.2272 -396.2272 -1.019684e-07 -1.4461804e-07 -5.2132522e-08 -1.0915464e-07 -396.2272 0 218953 -396.2272 -396.2272 -4.0221725e-08 -8.5354792e-08 -3.9575768e-08 4.2653845e-09 -396.2272 0 Loop time of 1.08356 on 1 procs for 855 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 = -396.223463552 -396.227196359 -396.227196359 Force two-norm initial, final = 0.798802 9.78184e-11 Force max component initial, final = 0.681165 7.45352e-11 Final line search alpha, max atom move = 1 7.45352e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89006 | 0.89006 | 0.89006 | 0.0 | 82.14 Neigh | 0.047079 | 0.047079 | 0.047079 | 0.0 | 4.34 Comm | 0.027371 | 0.027371 | 0.027371 | 0.0 | 2.53 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.09 Other | | 0.1179 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218953 -396.37185 -396.37185 -120.61589 357.81102 124.93943 -844.59812 -396.37185 0 219000 -396.37589 -396.37589 -44.519597 -27.402418 -34.816121 -71.340253 -396.37589 0 219100 -396.37594 -396.37594 2.6894218 3.0038914 8.5955227 -3.5311487 -396.37594 0 219200 -396.37595 -396.37595 1.8743323 2.8338275 2.1716449 0.61752454 -396.37595 0 219300 -396.37595 -396.37595 0.85788063 -0.10448549 1.1865571 1.4915702 -396.37595 0 219400 -396.37595 -396.37595 -0.073836226 -0.26748327 0.091487299 -0.045512704 -396.37595 0 219500 -396.37595 -396.37595 0.016813056 0.17820098 -0.066890931 -0.060870881 -396.37595 0 219600 -396.37595 -396.37595 0.027923183 0.010501871 0.03153365 0.041734027 -396.37595 0 219700 -396.37595 -396.37595 -1.1260843e-05 4.9323055e-06 -2.5776727e-05 -1.2938108e-05 -396.37595 0 219800 -396.37595 -396.37595 -1.706308e-08 -1.3019797e-08 -1.283527e-08 -2.5334173e-08 -396.37595 0 219900 -396.37595 -396.37595 9.8031655e-09 1.4468258e-08 5.5253924e-09 9.4158462e-09 -396.37595 0 219951 -396.37595 -396.37595 1.5192429e-10 4.2829306e-10 4.2990586e-10 -4.0242605e-10 -396.37595 0 Loop time of 1.26262 on 1 procs for 998 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 = -396.371847213 -396.375951653 -396.375951653 Force two-norm initial, final = 0.838301 1.43935e-12 Force max component initial, final = 0.737769 4.12452e-13 Final line search alpha, max atom move = 1 4.12452e-13 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0488 | 1.0488 | 1.0488 | 0.0 | 83.07 Neigh | 0.032905 | 0.032905 | 0.032905 | 0.0 | 2.61 Comm | 0.055087 | 0.055087 | 0.055087 | 0.0 | 4.36 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.08 Other | | 0.1246 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219951 -396.51201 -396.51201 -159.47704 226.93773 148.22891 -853.59776 -396.51201 0 220000 -396.51518 -396.51518 -4.3338984 -10.962803 -2.9046811 0.86578887 -396.51518 0 220100 -396.51532 -396.51532 -3.8624031 -5.8776399 -7.8998255 2.1902562 -396.51532 0 220200 -396.51532 -396.51532 -0.89737643 -0.70219183 -1.0229336 -0.96700382 -396.51532 0 220300 -396.51532 -396.51532 -0.16199365 -0.26409744 -0.11207913 -0.10980438 -396.51532 0 220400 -396.51532 -396.51532 0.053521466 0.064058857 0.020008094 0.076497446 -396.51532 0 220500 -396.51532 -396.51532 0.00012072647 1.3405924e-05 0.00039782421 -4.9050726e-05 -396.51532 0 220600 -396.51532 -396.51532 -1.95293e-06 4.9086692e-06 -1.2796514e-06 -9.4878077e-06 -396.51532 0 220681 -396.51532 -396.51532 2.0927279e-08 -2.633245e-08 1.4943088e-08 7.4171201e-08 -396.51532 0 Loop time of 1.18988 on 1 procs for 730 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 = -396.512009347 -396.515316834 -396.515316834 Force two-norm initial, final = 0.807042 7.05876e-11 Force max component initial, final = 0.745521 6.47992e-11 Final line search alpha, max atom move = 1 6.47992e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.023 | 1.023 | 1.023 | 0.0 | 85.97 Neigh | 0.063672 | 0.063672 | 0.063672 | 0.0 | 5.35 Comm | 0.025688 | 0.025688 | 0.025688 | 0.0 | 2.16 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.07 Other | | 0.07658 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220681 -396.63383 -396.63383 -143.42463 94.791146 194.17495 -719.23999 -396.63383 0 220700 -396.6355 -396.6355 119.35885 97.243709 154.5538 106.27904 -396.6355 0 220800 -396.63573 -396.63573 1.8785008 6.2453212 3.4588198 -4.0686386 -396.63573 0 220900 -396.63573 -396.63573 -0.039574277 -0.21174651 0.12811076 -0.035087085 -396.63573 0 221000 -396.63573 -396.63573 -0.00021244722 0.00044747615 -0.00084053931 -0.0002442785 -396.63573 0 221100 -396.63573 -396.63573 -1.9200298e-09 -4.9682289e-08 4.1399471e-08 2.5227288e-09 -396.63573 0 221200 -396.63573 -396.63573 1.0177248e-08 2.2850864e-08 -3.9836158e-08 4.7517039e-08 -396.63573 0 221300 -396.63573 -396.63573 2.2847258e-08 2.8970198e-08 2.1902629e-08 1.7668948e-08 -396.63573 0 221397 -396.63573 -396.63573 -1.7262702e-09 -2.0704978e-09 -1.3418106e-09 -1.7665021e-09 -396.63573 0 Loop time of 0.896312 on 1 procs for 716 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 = -396.633832886 -396.635726904 -396.635726904 Force two-norm initial, final = 0.671276 2.88344e-12 Force max component initial, final = 0.628085 1.80764e-12 Final line search alpha, max atom move = 1 1.80764e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76888 | 0.76888 | 0.76888 | 0.0 | 85.78 Neigh | 0.024414 | 0.024414 | 0.024414 | 0.0 | 2.72 Comm | 0.024493 | 0.024493 | 0.024493 | 0.0 | 2.73 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.09 Other | | 0.07753 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 221397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221397 -396.72968 -396.72968 -160.60897 -79.146238 214.86306 -617.54374 -396.72968 0 221400 -396.72984 -396.72984 92.182605 180.60116 -163.30768 259.25433 -396.72984 0 221500 -396.73105 -396.73105 5.9501992 1.3761943 2.3013974 14.173006 -396.73105 0 221600 -396.73105 -396.73105 2.0085537 2.5176456 2.349306 1.1587095 -396.73105 0 221700 -396.73106 -396.73106 1.2026171 1.3227828 0.8580289 1.4270397 -396.73106 0 221800 -396.73106 -396.73106 0.070813655 -0.1764616 0.22192644 0.16697612 -396.73106 0 221900 -396.73106 -396.73106 -0.00029898547 -0.00030230764 -0.00037905361 -0.00021559515 -396.73106 0 222000 -396.73106 -396.73106 5.1612402e-07 -1.1390258e-07 2.3878327e-06 -7.2555801e-07 -396.73106 0 222062 -396.73106 -396.73106 2.4789779e-07 4.2536599e-07 -8.4996399e-08 4.0332376e-07 -396.73106 0 Loop time of 0.667172 on 1 procs for 665 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 = -396.72968028 -396.731055286 -396.731055286 Force two-norm initial, final = 0.5863 6.70258e-10 Force max component initial, final = 0.539216 3.71359e-10 Final line search alpha, max atom move = 1 3.71359e-10 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55889 | 0.55889 | 0.55889 | 0.0 | 83.77 Neigh | 0.026315 | 0.026315 | 0.026315 | 0.0 | 3.94 Comm | 0.020539 | 0.020539 | 0.020539 | 0.0 | 3.08 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.10 Other | | 0.06062 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 58 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 : 222062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222062 -396.79938 -396.79938 -204.16254 -275.01451 205.39344 -542.86654 -396.79938 0 222100 -396.80049 -396.80049 -3.1319661 -7.5316667 -1.0252098 -0.83902173 -396.80049 0 222200 -396.80058 -396.80058 2.4185586 2.0315065 2.4999421 2.7242273 -396.80058 0 222300 -396.80058 -396.80058 1.4516383 0.89768013 1.4827966 1.974438 -396.80058 0 222400 -396.80058 -396.80058 1.1343904 1.2876524 1.1604684 0.95505043 -396.80058 0 222500 -396.80058 -396.80058 0.11080494 0.29827621 -0.18032117 0.21445978 -396.80058 0 222600 -396.80058 -396.80058 0.085709276 0.08773783 0.15719243 0.012197572 -396.80058 0 222700 -396.80058 -396.80058 0.007087875 -0.015850982 0.0092706559 0.027843951 -396.80058 0 222800 -396.80058 -396.80058 -9.3119263e-05 -0.00012771601 -0.00014215855 -9.4832255e-06 -396.80058 0 222900 -396.80058 -396.80058 5.7735812e-08 3.0424126e-08 6.3700688e-08 7.9082621e-08 -396.80058 0 222970 -396.80058 -396.80058 -5.3436594e-09 -1.3115779e-08 -1.3736535e-08 1.0821336e-08 -396.80058 0 Loop time of 1.0296 on 1 procs for 908 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 = -396.799375303 -396.800584947 -396.800584947 Force two-norm initial, final = 0.570069 1.93676e-11 Force max component initial, final = 0.473947 1.19879e-11 Final line search alpha, max atom move = 1 1.19879e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8682 | 0.8682 | 0.8682 | 0.0 | 84.32 Neigh | 0.028962 | 0.028962 | 0.028962 | 0.0 | 2.81 Comm | 0.029173 | 0.029173 | 0.029173 | 0.0 | 2.83 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.10 Other | | 0.1021 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 57 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 : 222970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222970 -396.84572 -396.84572 -237.28307 -451.30854 180.01738 -440.55804 -396.84572 0 223000 -396.84655 -396.84655 -3.9448446 0.066702476 -1.9232225 -9.9780137 -396.84655 0 223100 -396.84665 -396.84665 1.1253472 5.1790769 0.45714438 -2.2601798 -396.84665 0 223200 -396.84666 -396.84666 0.53965895 3.5595225 -0.46723604 -1.4733097 -396.84666 0 223300 -396.84666 -396.84666 0.46500466 1.6278768 1.0184534 -1.2513162 -396.84666 0 223400 -396.84666 -396.84666 0.0017933944 0.03244962 0.060958394 -0.088027831 -396.84666 0 223500 -396.84666 -396.84666 -0.023082708 -0.025910652 -0.01120712 -0.032130351 -396.84666 0 223600 -396.84666 -396.84666 3.6960246e-05 0.00078741433 0.00047688855 -0.0011534221 -396.84666 0 223700 -396.84666 -396.84666 1.1702784e-05 -0.00025456557 0.00027542735 1.4246568e-05 -396.84666 0 223800 -396.84666 -396.84666 -5.1163997e-09 -5.8104346e-09 -5.7721333e-08 4.8182568e-08 -396.84666 0 223900 -396.84666 -396.84666 1.0794407e-08 1.382433e-08 1.0531919e-08 8.026971e-09 -396.84666 0 223935 -396.84666 -396.84666 7.1337006e-09 1.0652673e-08 5.6041339e-09 5.1442945e-09 -396.84666 0 Loop time of 1.10807 on 1 procs for 965 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 = -396.845723237 -396.846655854 -396.846655854 Force two-norm initial, final = 0.57953 1.39071e-11 Force max component initial, final = 0.393943 9.29887e-12 Final line search alpha, max atom move = 1 9.29887e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95276 | 0.95276 | 0.95276 | 0.0 | 85.98 Neigh | 0.023316 | 0.023316 | 0.023316 | 0.0 | 2.10 Comm | 0.031564 | 0.031564 | 0.031564 | 0.0 | 2.85 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.09 Other | | 0.09919 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 223935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223935 -396.8703 -396.8703 -172.37938 -511.63686 221.26288 -226.76416 -396.8703 0 224000 -396.87064 -396.87064 4.0872417 -17.935256 14.553694 15.643288 -396.87064 0 224100 -396.87065 -396.87065 1.6067961 0.6560262 3.0529798 1.1113824 -396.87065 0 224200 -396.87065 -396.87065 -0.95852531 -1.0732913 -0.94889403 -0.85339062 -396.87065 0 224300 -396.87065 -396.87065 -10.75452 -6.276485 -15.508466 -10.47861 -396.87065 0 224400 -396.87065 -396.87065 0.0015081533 0.0015497268 0.0034669175 -0.0004921843 -396.87065 0 224428 -396.87065 -396.87065 0.00019900564 0.0005690063 0.00012756522 -9.9554587e-05 -396.87065 0 Loop time of 0.570409 on 1 procs for 493 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 = -396.870297806 -396.870647997 -396.870647997 Force two-norm initial, final = 0.527745 9.46223e-07 Force max component initial, final = 0.446514 4.9667e-07 Final line search alpha, max atom move = 1 4.9667e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48331 | 0.48331 | 0.48331 | 0.0 | 84.73 Neigh | 0.016919 | 0.016919 | 0.016919 | 0.0 | 2.97 Comm | 0.020157 | 0.020157 | 0.020157 | 0.0 | 3.53 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.10 Other | | 0.04936 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 224428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224428 -396.87161 -396.87161 -61.721083 -476.93709 299.12394 -7.3500904 -396.87161 0 224500 -396.87174 -396.87174 2.0608844 -4.3959111 5.8229643 4.7555999 -396.87174 0 224600 -396.87174 -396.87174 0.017508695 -0.85696531 0.70249424 0.20699716 -396.87174 0 224700 -396.87174 -396.87174 0.011409241 0.14366581 -0.055291363 -0.054146723 -396.87174 0 224800 -396.87174 -396.87174 -1.0355108e-05 0.00070855323 -0.00017505675 -0.0005645618 -396.87174 0 224834 -396.87174 -396.87174 -0.00045290015 0.0072306512 -0.013216853 0.0046275009 -396.87174 0 Loop time of 0.545239 on 1 procs for 406 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.871614527 -396.871738503 -396.871738503 Force two-norm initial, final = 0.49149 1.38212e-05 Force max component initial, final = 0.416177 1.15294e-05 Final line search alpha, max atom move = 1 1.15294e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47579 | 0.47579 | 0.47579 | 0.0 | 87.26 Neigh | 0.0028291 | 0.0028291 | 0.0028291 | 0.0 | 0.52 Comm | 0.012698 | 0.012698 | 0.012698 | 0.0 | 2.33 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.08 Other | | 0.05339 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 224834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224834 -396.82702 -396.82702 194.41542 117.62021 134.77905 330.847 -396.82702 0 224900 -396.82734 -396.82734 -0.24392492 -0.091837842 -1.5196093 0.8796724 -396.82734 0 225000 -396.82735 -396.82735 0.37854944 -0.30917119 0.76295422 0.6818653 -396.82735 0 225100 -396.82735 -396.82735 0.48192228 0.55764988 1.0481991 -0.16008213 -396.82735 0 225200 -396.82735 -396.82735 0.40516786 0.58037062 0.31850512 0.31662784 -396.82735 0 225300 -396.82735 -396.82735 0.00220896 0.013799637 -0.0062835429 -0.00088921409 -396.82735 0 225400 -396.82735 -396.82735 1.9552357e-06 9.543984e-06 -8.8700775e-06 5.1918006e-06 -396.82735 0 225500 -396.82735 -396.82735 5.8805162e-08 -1.3243492e-06 2.0062403e-07 1.3001406e-06 -396.82735 0 225600 -396.82735 -396.82735 1.64909e-08 -8.1888819e-09 3.1296886e-08 2.6364698e-08 -396.82735 0 225689 -396.82735 -396.82735 1.2347696e-08 1.9875637e-08 2.1449478e-08 -4.2820272e-09 -396.82735 0 Loop time of 1.04518 on 1 procs for 855 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.827020835 -396.827350219 -396.827350219 Force two-norm initial, final = 0.333467 2.59116e-11 Force max component initial, final = 0.288685 1.87183e-11 Final line search alpha, max atom move = 1 1.87183e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9121 | 0.9121 | 0.9121 | 0.0 | 87.27 Neigh | 0.016801 | 0.016801 | 0.016801 | 0.0 | 1.61 Comm | 0.026905 | 0.026905 | 0.026905 | 0.0 | 2.57 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.09 Other | | 0.08823 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 225689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225689 -396.7981 -396.7981 -15.616305 -435.3827 292.02215 96.511631 -396.7981 0 225700 -396.79821 -396.79821 8.2237664 7.2693851 8.3101486 9.0917656 -396.79821 0 225800 -396.79822 -396.79822 -0.78396065 -0.55517708 -0.40690648 -1.3897984 -396.79822 0 225900 -396.79822 -396.79822 1.1787906 0.79717673 0.57509938 2.1640958 -396.79822 0 226000 -396.79822 -396.79822 0.02471132 0.54738118 -0.032487388 -0.44075984 -396.79822 0 226100 -396.79822 -396.79822 0.7443882 0.29632041 0.75815485 1.1786893 -396.79822 0 226200 -396.79822 -396.79822 -0.0012904824 0.00090388281 -0.00063944834 -0.0041358816 -396.79822 0 226300 -396.79822 -396.79822 -1.0535833e-05 -4.5641223e-05 1.4962094e-05 -9.2836987e-07 -396.79822 0 226400 -396.79822 -396.79822 -6.182258e-07 -7.4572432e-07 -6.0788957e-07 -5.0106351e-07 -396.79822 0 226500 -396.79822 -396.79822 -4.0371882e-09 -1.2844905e-09 -1.5576809e-08 4.7497348e-09 -396.79822 0 226584 -396.79822 -396.79822 7.83576e-09 6.3731365e-09 1.10749e-08 6.0592435e-09 -396.79822 0 Loop time of 1.191 on 1 procs for 895 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 = -396.798103637 -396.798221655 -396.798221655 Force two-norm initial, final = 0.465393 1.32611e-11 Force max component initial, final = 0.379951 9.66234e-12 Final line search alpha, max atom move = 1 9.66234e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0096 | 1.0096 | 1.0096 | 0.0 | 84.77 Neigh | 0.0075576 | 0.0075576 | 0.0075576 | 0.0 | 0.63 Comm | 0.039019 | 0.039019 | 0.039019 | 0.0 | 3.28 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.08 Other | | 0.1337 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226584 -396.74646 -396.74646 96.202409 -331.98979 332.2489 288.34811 -396.74646 0 226600 -396.74671 -396.74671 -35.3085 -18.69333 -51.266846 -35.965326 -396.74671 0 226700 -396.74675 -396.74675 2.3850624 1.3713969 0.41537221 5.3684181 -396.74675 0 226800 -396.74675 -396.74675 1.2402496 1.0488868 3.5453093 -0.87344713 -396.74675 0 226900 -396.74675 -396.74675 0.5917651 1.3263951 -0.11698179 0.56588204 -396.74675 0 227000 -396.74675 -396.74675 -0.0074425306 0.024301759 0.063314413 -0.10994376 -396.74675 0 227100 -396.74675 -396.74675 0.001586198 0.0015915745 0.0020219997 0.0011450197 -396.74675 0 227200 -396.74675 -396.74675 -1.3227678e-05 -2.2825814e-05 9.6157904e-06 -2.647301e-05 -396.74675 0 227300 -396.74675 -396.74675 -1.2262442e-08 -3.1743759e-09 -1.0825129e-08 -2.278782e-08 -396.74675 0 227332 -396.74675 -396.74675 -1.2093839e-06 -8.1986304e-07 -1.2203158e-06 -1.587973e-06 -396.74675 0 Loop time of 1.16094 on 1 procs for 748 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.746457365 -396.746746872 -396.746746872 Force two-norm initial, final = 0.483321 1.89292e-09 Force max component initial, final = 0.289944 1.38569e-09 Final line search alpha, max atom move = 1 1.38569e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92933 | 0.92933 | 0.92933 | 0.0 | 80.05 Neigh | 0.069375 | 0.069375 | 0.069375 | 0.0 | 5.98 Comm | 0.022446 | 0.022446 | 0.022446 | 0.0 | 1.93 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.07 Other | | 0.1388 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 227332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227332 -396.68026 -396.68026 251.80746 -167.88953 337.23675 586.07516 -396.68026 0 227400 -396.68149 -396.68149 -4.8274206 -2.4701141 -4.3869985 -7.6251492 -396.68149 0 227500 -396.68152 -396.68152 0.35934631 -0.70502574 0.16457746 1.6184872 -396.68152 0 227600 -396.68152 -396.68152 -0.28149895 -0.40388882 -0.0082511328 -0.4323569 -396.68152 0 227700 -396.68152 -396.68152 -0.074335362 -0.084610099 -0.26327826 0.12488227 -396.68152 0 227800 -396.68152 -396.68152 -0.2684953 -0.3689204 -0.14191521 -0.29465031 -396.68152 0 227900 -396.68152 -396.68152 -0.019245694 0.049129849 -0.082110946 -0.024755984 -396.68152 0 228000 -396.68152 -396.68152 -0.045682041 -0.031004313 -0.05371089 -0.052330921 -396.68152 0 228100 -396.68152 -396.68152 -0.0003014667 -0.00031225723 -0.00027968639 -0.00031245649 -396.68152 0 228198 -396.68152 -396.68152 1.0427303e-08 -3.5213117e-08 7.7257264e-08 -1.0762238e-08 -396.68152 0 Loop time of 1.07847 on 1 procs for 866 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.68026275 -396.681519566 -396.681519566 Force two-norm initial, final = 0.620955 1.01323e-10 Force max component initial, final = 0.511482 6.7427e-11 Final line search alpha, max atom move = 1 6.7427e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90377 | 0.90377 | 0.90377 | 0.0 | 83.80 Neigh | 0.034307 | 0.034307 | 0.034307 | 0.0 | 3.18 Comm | 0.040112 | 0.040112 | 0.040112 | 0.0 | 3.72 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.08 Other | | 0.0993 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228198 -396.61422 -396.61422 308.59669 -110.46215 297.88501 738.3672 -396.61422 0 228200 -396.61437 -396.61437 -7.9470195 43.735495 34.177183 -101.75374 -396.61437 0 228300 -396.61632 -396.61632 4.0031411 6.5620911 2.977583 2.4697492 -396.61632 0 228400 -396.61632 -396.61632 -0.21917109 0.0095793233 -0.36591543 -0.30117717 -396.61632 0 228500 -396.61632 -396.61632 0.01080764 0.0072626143 0.015469247 0.00969106 -396.61632 0 228600 -396.61632 -396.61632 -3.912214e-06 0.00013576319 0.00011658031 -0.00026408014 -396.61632 0 228652 -396.61632 -396.61632 -7.2869415e-08 -1.9970467e-07 -1.6839399e-07 1.4949041e-07 -396.61632 0 Loop time of 0.505891 on 1 procs for 454 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.61421621 -396.616321629 -396.616321629 Force two-norm initial, final = 0.721248 2.99384e-10 Force max component initial, final = 0.644501 1.74378e-10 Final line search alpha, max atom move = 1 1.74378e-10 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41533 | 0.41533 | 0.41533 | 0.0 | 82.10 Neigh | 0.027219 | 0.027219 | 0.027219 | 0.0 | 5.38 Comm | 0.02303 | 0.02303 | 0.02303 | 0.0 | 4.55 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.08 Other | | 0.03978 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228652 -396.55636 -396.55636 225.43643 -193.74262 240.92421 629.12772 -396.55636 0 228700 -396.55786 -396.55786 -27.295972 -21.735518 -24.034709 -36.117689 -396.55786 0 228800 -396.5579 -396.5579 1.4511095 0.47308008 3.4072295 0.47301909 -396.5579 0 228900 -396.5579 -396.5579 0.034205485 0.65637714 -1.1342538 0.58049309 -396.5579 0 229000 -396.5579 -396.5579 -0.32602978 -0.29528837 -0.61217954 -0.070621433 -396.5579 0 229100 -396.5579 -396.5579 -0.00869009 -0.020731047 -0.014358918 0.0090196945 -396.5579 0 229200 -396.5579 -396.5579 -0.0028734206 -0.0026946813 -0.0061128187 0.00018723825 -396.5579 0 229300 -396.5579 -396.5579 -0.0010011624 -0.00094820988 -0.00074243281 -0.0013128444 -396.5579 0 229400 -396.5579 -396.5579 -6.0877986e-05 -6.9969379e-05 -7.1137405e-05 -4.1527174e-05 -396.5579 0 229435 -396.5579 -396.5579 8.4999586e-09 -5.3881632e-09 2.7952554e-09 2.8092784e-08 -396.5579 0 Loop time of 0.933551 on 1 procs for 783 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 = -396.556364457 -396.557903162 -396.557903162 Force two-norm initial, final = 0.627905 3.56638e-11 Force max component initial, final = 0.549269 2.45242e-11 Final line search alpha, max atom move = 1 2.45242e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78605 | 0.78605 | 0.78605 | 0.0 | 84.20 Neigh | 0.025764 | 0.025764 | 0.025764 | 0.0 | 2.76 Comm | 0.023124 | 0.023124 | 0.023124 | 0.0 | 2.48 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.08 Other | | 0.09769 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229435 -396.5079 -396.5079 99.943596 -323.00921 173.30981 449.53019 -396.5079 0 229500 -396.50869 -396.50869 5.132735 1.7546086 12.167209 1.4763869 -396.50869 0 229600 -396.50869 -396.50869 2.330018 3.5834317 0.37128065 3.0353417 -396.50869 0 229700 -396.50869 -396.50869 0.20210485 0.078251232 0.23417439 0.29388893 -396.50869 0 229800 -396.50869 -396.50869 -0.027887055 -0.027311967 -0.028901804 -0.027447394 -396.50869 0 229900 -396.50869 -396.50869 -0.00011581434 -0.00010340554 -0.00011528619 -0.0001287513 -396.50869 0 230000 -396.50869 -396.50869 8.4146739e-07 5.4366376e-07 9.5601927e-07 1.0247191e-06 -396.50869 0 230018 -396.50869 -396.50869 1.0085615e-09 -3.6782099e-09 -3.6196829e-09 1.0323577e-08 -396.50869 0 Loop time of 0.833139 on 1 procs for 583 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.50789538 -396.508693636 -396.508693636 Force two-norm initial, final = 0.515773 2.19911e-11 Force max component initial, final = 0.392533 9.01339e-12 Final line search alpha, max atom move = 1 9.01339e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72458 | 0.72458 | 0.72458 | 0.0 | 86.97 Neigh | 0.0225 | 0.0225 | 0.0225 | 0.0 | 2.70 Comm | 0.01787 | 0.01787 | 0.01787 | 0.0 | 2.14 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.07 Other | | 0.06747 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230018 -396.47113 -396.47113 18.731052 -315.05768 101.09758 270.15326 -396.47113 0 230100 -396.47143 -396.47143 -0.65944534 -1.3403347 -0.073448152 -0.56455316 -396.47143 0 230200 -396.47144 -396.47144 0.40218492 -1.4785565 1.5552624 1.1298489 -396.47144 0 230300 -396.47144 -396.47144 -0.043642337 -0.026379131 0.16515625 -0.26970412 -396.47144 0 230400 -396.47144 -396.47144 0.0096493979 -0.027499917 0.064060435 -0.0076123237 -396.47144 0 230500 -396.47144 -396.47144 -4.4234362e-05 -3.9099213e-05 -7.0809863e-05 -2.2794012e-05 -396.47144 0 230600 -396.47144 -396.47144 -4.8446994e-06 -5.6411258e-05 4.1809566e-05 6.7594244e-08 -396.47144 0 230700 -396.47144 -396.47144 -2.3090185e-07 -1.4291277e-07 -3.427908e-07 -2.0700197e-07 -396.47144 0 230800 -396.47144 -396.47144 -4.0725133e-08 -6.0477802e-08 -5.87868e-08 -2.910799e-09 -396.47144 0 230818 -396.47144 -396.47144 -8.2548752e-09 -1.2014234e-08 -8.2614142e-09 -4.4889778e-09 -396.47144 0 Loop time of 0.848836 on 1 procs for 800 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.471128466 -396.47143556 -396.47143556 Force two-norm initial, final = 0.377448 1.38383e-11 Force max component initial, final = 0.275132 1.0494e-11 Final line search alpha, max atom move = 1 1.0494e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74668 | 0.74668 | 0.74668 | 0.0 | 87.96 Neigh | 0.010521 | 0.010521 | 0.010521 | 0.0 | 1.24 Comm | 0.021811 | 0.021811 | 0.021811 | 0.0 | 2.57 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.09 Other | | 0.06888 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230818 -396.44999 -396.44999 -23.443229 -186.55046 26.058294 90.162481 -396.44999 0 230900 -396.45004 -396.45004 -1.0166045 -0.87950866 -1.5366123 -0.63369241 -396.45004 0 231000 -396.45004 -396.45004 0.40391251 1.0151703 0.2601976 -0.063630365 -396.45004 0 231100 -396.45004 -396.45004 -0.0054724749 -0.0039114927 0.010816136 -0.023322068 -396.45004 0 231200 -396.45004 -396.45004 0.0018379599 -0.0074821459 0.012290731 0.00070529427 -396.45004 0 231300 -396.45004 -396.45004 -1.4231954e-07 -1.4210269e-07 -1.3614386e-07 -1.4871206e-07 -396.45004 0 231400 -396.45004 -396.45004 5.6408753e-10 7.0336247e-10 -3.0252894e-10 1.2914291e-09 -396.45004 0 231416 -396.45004 -396.45004 9.4187698e-09 -1.1666792e-08 1.7143087e-08 2.2780015e-08 -396.45004 0 Loop time of 1.00718 on 1 procs for 598 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 = -396.449987788 -396.450043529 -396.450043529 Force two-norm initial, final = 0.183814 2.70533e-11 Force max component initial, final = 0.162913 1.98922e-11 Final line search alpha, max atom move = 1 1.98922e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85825 | 0.85825 | 0.85825 | 0.0 | 85.21 Neigh | 0.0033832 | 0.0033832 | 0.0033832 | 0.0 | 0.34 Comm | 0.030797 | 0.030797 | 0.030797 | 0.0 | 3.06 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.07 Other | | 0.1139 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 231416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231416 -396.44704 -396.44704 -52.828609 -18.158016 -50.698916 -89.628894 -396.44704 0 231500 -396.44708 -396.44708 0.54517355 0.52360098 0.56550657 0.54641311 -396.44708 0 231600 -396.44708 -396.44708 0.039357551 0.1295172 -0.11605053 0.10460598 -396.44708 0 231700 -396.44708 -396.44708 0.10570902 0.073656938 -0.12033005 0.36380016 -396.44708 0 231797 -396.44708 -396.44708 0.04098674 0.031774352 0.13123375 -0.040047877 -396.44708 0 Loop time of 0.82399 on 1 procs for 381 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 = -396.447035952 -396.447076964 -396.447076964 Force two-norm initial, final = 0.093574 0.000124495 Force max component initial, final = 0.0782712 0.0001146 Final line search alpha, max atom move = 1 0.0001146 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75013 | 0.75013 | 0.75013 | 0.0 | 91.04 Neigh | 0.0063925 | 0.0063925 | 0.0063925 | 0.0 | 0.78 Comm | 0.012132 | 0.012132 | 0.012132 | 0.0 | 1.47 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.05 Other | | 0.05485 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 231797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231797 -396.46226 -396.46226 -80.515559 138.41354 -124.48238 -255.47784 -396.46226 0 231800 -396.46229 -396.46229 26.327432 -50.963448 89.029036 40.916707 -396.46229 0 231900 -396.46252 -396.46252 1.5307799 0.9817821 2.5218592 1.0886983 -396.46252 0 232000 -396.46252 -396.46252 0.23766259 -0.80234432 0.82271694 0.69261516 -396.46252 0 232100 -396.46252 -396.46252 0.79852179 0.55280933 1.5913799 0.25137616 -396.46252 0 232200 -396.46252 -396.46252 0.68209719 1.2978059 0.30353752 0.4449482 -396.46252 0 232300 -396.46252 -396.46252 0.0043676627 0.025225482 0.0028712051 -0.014993698 -396.46252 0 232400 -396.46252 -396.46252 2.0284334e-05 0.00030999487 7.7050941e-05 -0.00032619281 -396.46252 0 232500 -396.46252 -396.46252 2.4656271e-05 0.00012305991 5.1446177e-05 -0.00010053727 -396.46252 0 232600 -396.46252 -396.46252 8.2907087e-08 8.3205704e-08 8.8167727e-08 7.7347829e-08 -396.46252 0 232665 -396.46252 -396.46252 4.8007583e-09 3.4342165e-09 4.1257344e-09 6.842324e-09 -396.46252 0 Loop time of 1.09789 on 1 procs for 868 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 = -396.462257296 -396.462517942 -396.462517942 Force two-norm initial, final = 0.281059 7.97567e-12 Force max component initial, final = 0.223095 5.97533e-12 Final line search alpha, max atom move = 1 5.97533e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95941 | 0.95941 | 0.95941 | 0.0 | 87.39 Neigh | 0.027902 | 0.027902 | 0.027902 | 0.0 | 2.54 Comm | 0.025854 | 0.025854 | 0.025854 | 0.0 | 2.35 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.08 Other | | 0.08362 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 232665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232665 -396.49371 -396.49371 -133.68235 208.04049 -195.39758 -413.68996 -396.49371 0 232700 -396.49438 -396.49438 1.0176153 4.384531 -7.099966 5.7682808 -396.49438 0 232800 -396.49442 -396.49442 -0.5350067 -2.5740017 1.5465023 -0.57752059 -396.49442 0 232900 -396.49442 -396.49442 0.44335448 1.2456558 0.19107436 -0.10666669 -396.49442 0 233000 -396.49442 -396.49442 0.23571852 0.22233577 0.10275702 0.38206278 -396.49442 0 233100 -396.49442 -396.49442 0.0016169111 0.12978693 0.0016339372 -0.12657013 -396.49442 0 233200 -396.49442 -396.49442 0.00015878366 3.8245929e-05 1.8334683e-05 0.00041977036 -396.49442 0 233300 -396.49442 -396.49442 -7.5567187e-05 -0.00014417545 2.0386853e-05 -0.00010291296 -396.49442 0 233400 -396.49442 -396.49442 -5.7063913e-08 -3.1380525e-07 -1.8083885e-07 3.2345236e-07 -396.49442 0 233468 -396.49442 -396.49442 -1.3970933e-08 -9.8451544e-10 -2.4091496e-08 -1.6836787e-08 -396.49442 0 Loop time of 1.70588 on 1 procs for 803 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.49370507 -396.494420194 -396.494420194 Force two-norm initial, final = 0.447764 2.5897e-11 Force max component initial, final = 0.361227 2.10352e-11 Final line search alpha, max atom move = 1 2.10352e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4926 | 1.4926 | 1.4926 | 0.0 | 87.50 Neigh | 0.040719 | 0.040719 | 0.040719 | 0.0 | 2.39 Comm | 0.040918 | 0.040918 | 0.040918 | 0.0 | 2.40 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.06 Other | | 0.1305 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233468 -396.53963 -396.53963 -230.22664 142.29109 -262.72759 -570.24342 -396.53963 0 233500 -396.54094 -396.54094 -10.575347 15.690808 -11.872632 -35.544215 -396.54094 0 233600 -396.54106 -396.54106 -2.3643416 -2.0821737 -1.1438856 -3.8669656 -396.54106 0 233700 -396.54106 -396.54106 -0.16966561 -0.48544001 -0.23733124 0.21377443 -396.54106 0 233800 -396.54106 -396.54106 -0.063842863 0.020214139 -0.12304884 -0.088693883 -396.54106 0 233900 -396.54106 -396.54106 7.4937588e-05 -6.9989221e-05 5.4792877e-05 0.00024000911 -396.54106 0 234000 -396.54106 -396.54106 4.1811193e-08 -9.1535207e-07 1.130325e-07 9.2775315e-07 -396.54106 0 234100 -396.54106 -396.54106 -4.365901e-09 -2.34925e-09 -4.5804712e-09 -6.1679819e-09 -396.54106 0 234200 -396.54106 -396.54106 7.850786e-09 1.0194751e-08 1.8528842e-09 1.1504723e-08 -396.54106 0 234238 -396.54106 -396.54106 -3.2718496e-10 -5.3453065e-11 -9.6721956e-11 -8.3137987e-10 -396.54106 0 Loop time of 0.965181 on 1 procs for 770 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 = -396.539632313 -396.541058822 -396.541058822 Force two-norm initial, final = 0.576558 1.21835e-12 Force max component initial, final = 0.497868 7.25906e-13 Final line search alpha, max atom move = 1 7.25906e-13 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81723 | 0.81723 | 0.81723 | 0.0 | 84.67 Neigh | 0.033965 | 0.033965 | 0.033965 | 0.0 | 3.52 Comm | 0.021784 | 0.021784 | 0.021784 | 0.0 | 2.26 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.07 Other | | 0.09133 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234238 -396.59822 -396.59822 -293.17277 107.27946 -321.02063 -665.77715 -396.59822 0 234300 -396.60019 -396.60019 -4.9736293 -18.089479 -0.63403527 3.8026261 -396.60019 0 234400 -396.60023 -396.60023 3.1192913 1.3218937 2.7179492 5.3180311 -396.60023 0 234500 -396.60023 -396.60023 -0.0076303266 -0.021469491 -0.012876914 0.011455425 -396.60023 0 234600 -396.60023 -396.60023 -3.0771315e-07 -2.7145456e-05 -2.8881433e-05 5.510375e-05 -396.60023 0 234700 -396.60023 -396.60023 -4.0432155e-08 -4.0463419e-08 -2.6400185e-08 -5.4432862e-08 -396.60023 0 234742 -396.60023 -396.60023 -3.5516201e-10 1.3392546e-09 7.8453709e-10 -3.1892777e-09 -396.60023 0 Loop time of 0.525218 on 1 procs for 504 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.598218249 -396.600231312 -396.600231312 Force two-norm initial, final = 0.670443 7.16209e-12 Force max component initial, final = 0.58116 2.78408e-12 Final line search alpha, max atom move = 1 2.78408e-12 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44047 | 0.44047 | 0.44047 | 0.0 | 83.86 Neigh | 0.024369 | 0.024369 | 0.024369 | 0.0 | 4.64 Comm | 0.015233 | 0.015233 | 0.015233 | 0.0 | 2.90 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.09 Other | | 0.04454 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234742 -396.66353 -396.66353 -241.81055 189.59942 -371.57818 -543.45289 -396.66353 0 234800 -396.66481 -396.66481 -12.95687 5.8106638 -24.256028 -20.425244 -396.66481 0 234900 -396.66485 -396.66485 -0.57490733 0.70041192 -1.8572363 -0.56789759 -396.66485 0 235000 -396.66485 -396.66485 -0.032326708 -0.17989453 0.14049309 -0.057578692 -396.66485 0 235100 -396.66485 -396.66485 -3.5703711e-05 -0.0040484973 0.0011557287 0.0027856574 -396.66485 0 235200 -396.66485 -396.66485 -8.2990949e-07 -6.9612839e-07 -8.087536e-07 -9.848465e-07 -396.66485 0 235260 -396.66485 -396.66485 -1.7978839e-08 -2.5608499e-08 -8.0538084e-09 -2.0274211e-08 -396.66485 0 Loop time of 0.620743 on 1 procs for 518 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.663530428 -396.664851611 -396.664851611 Force two-norm initial, final = 0.612065 3.39617e-11 Force max component initial, final = 0.474266 2.23393e-11 Final line search alpha, max atom move = 1 2.23393e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4993 | 0.4993 | 0.4993 | 0.0 | 80.44 Neigh | 0.028123 | 0.028123 | 0.028123 | 0.0 | 4.53 Comm | 0.016096 | 0.016096 | 0.016096 | 0.0 | 2.59 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.09 Other | | 0.07659 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 54 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 : 235260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235260 -396.71953 -396.71953 -57.578094 414.11828 -382.60336 -204.24921 -396.71953 0 235300 -396.71979 -396.71979 2.3670465 1.8844794 2.5045666 2.7120936 -396.71979 0 235400 -396.7198 -396.7198 0.47342692 0.79624094 0.72858372 -0.10454389 -396.7198 0 235500 -396.7198 -396.7198 0.70177802 0.15934697 0.4761401 1.469847 -396.7198 0 235600 -396.7198 -396.7198 0.17846842 0.3275577 0.28636309 -0.078515528 -396.7198 0 235700 -396.7198 -396.7198 0.0062659429 0.0078556123 0.0074392715 0.0035029449 -396.7198 0 235728 -396.7198 -396.7198 0.0014350055 -0.0034379758 -0.041008235 0.048751227 -396.7198 0 Loop time of 0.472214 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 = -396.719526363 -396.719798673 -396.719798673 Force two-norm initial, final = 0.525195 5.59777e-05 Force max component initial, final = 0.361331 4.25392e-05 Final line search alpha, max atom move = 1 4.25392e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41142 | 0.41142 | 0.41142 | 0.0 | 87.12 Neigh | 0.0064261 | 0.0064261 | 0.0064261 | 0.0 | 1.36 Comm | 0.012845 | 0.012845 | 0.012845 | 0.0 | 2.72 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.10 Other | | 0.04099 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235728 -396.75391 -396.75391 59.865734 536.79768 -348.62916 -8.571313 -396.75391 0 235800 -396.75406 -396.75406 -1.7518752 -2.7127573 -3.4403654 0.89749725 -396.75406 0 235900 -396.75406 -396.75406 0.22378015 0.12286408 0.28148388 0.2669925 -396.75406 0 236000 -396.75406 -396.75406 1.8756408e-05 -0.001092051 0.0041860697 -0.0030377494 -396.75406 0 236100 -396.75406 -396.75406 -9.0142865e-07 6.9471097e-07 -2.5893834e-06 -8.096135e-07 -396.75406 0 236140 -396.75406 -396.75406 -3.6525478e-07 -4.7021832e-07 -2.5770678e-07 -3.6783924e-07 -396.75406 0 Loop time of 0.57591 on 1 procs for 412 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.75391221 -396.754060151 -396.754060151 Force two-norm initial, final = 0.558634 6.04764e-10 Force max component initial, final = 0.468354 4.10123e-10 Final line search alpha, max atom move = 1 4.10123e-10 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51318 | 0.51318 | 0.51318 | 0.0 | 89.11 Neigh | 0.0043578 | 0.0043578 | 0.0043578 | 0.0 | 0.76 Comm | 0.010995 | 0.010995 | 0.010995 | 0.0 | 1.91 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.01 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.07 Other | | 0.0469 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236140 -396.76486 -396.76486 131.49756 572.63603 -290.85886 112.7155 -396.76486 0 236200 -396.76506 -396.76506 -0.63568396 -1.7568033 -2.5993348 2.4490862 -396.76506 0 236300 -396.76507 -396.76507 1.4854242 -0.56186733 1.5043567 3.5137833 -396.76507 0 236400 -396.76507 -396.76507 1.0162128 0.12521994 2.005555 0.91786347 -396.76507 0 236500 -396.76507 -396.76507 -0.25086708 -0.28341472 -0.22598274 -0.24320379 -396.76507 0 236600 -396.76507 -396.76507 -0.085765966 -0.19701089 0.15496906 -0.21525607 -396.76507 0 236659 -396.76507 -396.76507 -0.0067943905 -0.0099377171 -0.016077279 0.0056318245 -396.76507 0 Loop time of 0.55835 on 1 procs for 519 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 = -396.764857565 -396.765066247 -396.765066247 Force two-norm initial, final = 0.569778 1.92637e-05 Force max component initial, final = 0.499642 1.40335e-05 Final line search alpha, max atom move = 1 1.40335e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48687 | 0.48687 | 0.48687 | 0.0 | 87.20 Neigh | 0.0044329 | 0.0044329 | 0.0044329 | 0.0 | 0.79 Comm | 0.022644 | 0.022644 | 0.022644 | 0.0 | 4.06 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.09 Other | | 0.04378 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 236659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236659 -396.75376 -396.75376 180.64823 549.37831 -242.82715 235.39355 -396.75376 0 236700 -396.75413 -396.75413 27.514842 27.531826 36.700547 18.312154 -396.75413 0 236800 -396.75415 -396.75415 -1.0513209 -0.458985 -0.91705923 -1.7779186 -396.75415 0 236900 -396.75415 -396.75415 -0.82870563 -0.24765521 -1.2305173 -1.0079444 -396.75415 0 237000 -396.75415 -396.75415 -0.8697371 -1.2438147 -0.87671928 -0.48867735 -396.75415 0 237100 -396.75415 -396.75415 0.0090965714 -0.072360226 0.029681606 0.069968334 -396.75415 0 237200 -396.75415 -396.75415 0.0022571923 0.0065312941 0.00061661582 -0.00037633289 -396.75415 0 237300 -396.75415 -396.75415 0.00019541684 0.0032215841 -0.00085666481 -0.0017786688 -396.75415 0 237400 -396.75415 -396.75415 -1.2144802e-07 -1.6367984e-06 1.1734243e-06 9.903003e-08 -396.75415 0 237500 -396.75415 -396.75415 -1.7555766e-08 2.2339891e-08 -4.5412254e-08 -2.9594935e-08 -396.75415 0 237584 -396.75415 -396.75415 -5.6659321e-09 -8.5915362e-09 -3.596683e-09 -4.809577e-09 -396.75415 0 Loop time of 1.04942 on 1 procs for 925 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 = -396.753756668 -396.754154522 -396.754154522 Force two-norm initial, final = 0.5655 1.00892e-11 Force max component initial, final = 0.479397 7.49583e-12 Final line search alpha, max atom move = 1 7.49583e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90743 | 0.90743 | 0.90743 | 0.0 | 86.47 Neigh | 0.023272 | 0.023272 | 0.023272 | 0.0 | 2.22 Comm | 0.03862 | 0.03862 | 0.03862 | 0.0 | 3.68 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.08 Other | | 0.07904 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237584 -396.72166 -396.72166 178.79683 445.06897 -245.35773 336.67925 -396.72166 0 237600 -396.7222 -396.7222 -30.135538 -2.0084504 -56.810713 -31.587449 -396.7222 0 237700 -396.72229 -396.72229 1.2747446 -0.037376541 2.4866772 1.3749331 -396.72229 0 237800 -396.72229 -396.72229 0.84481052 1.7103115 1.8099983 -0.98587825 -396.72229 0 237900 -396.72229 -396.72229 -0.076864794 0.0058629847 -0.17476094 -0.061696425 -396.72229 0 238000 -396.72229 -396.72229 -0.0043799816 -0.0058772526 -0.0013266365 -0.0059360557 -396.72229 0 238026 -396.72229 -396.72229 -0.00012837796 0.0013140614 6.638744e-05 -0.0017655827 -396.72229 0 Loop time of 0.435991 on 1 procs for 442 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.721661556 -396.722290768 -396.722290768 Force two-norm initial, final = 0.537 2.27359e-06 Force max component initial, final = 0.388434 1.5409e-06 Final line search alpha, max atom move = 1 1.5409e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36696 | 0.36696 | 0.36696 | 0.0 | 84.17 Neigh | 0.020295 | 0.020295 | 0.020295 | 0.0 | 4.65 Comm | 0.012476 | 0.012476 | 0.012476 | 0.0 | 2.86 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.09 Other | | 0.03575 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238026 -396.66763 -396.66763 141.82982 279.98913 -265.41355 410.91388 -396.66763 0 238100 -396.6684 -396.6684 -0.67427474 -2.2167101 -3.5322925 3.7261784 -396.6684 0 238200 -396.66841 -396.66841 -1.0189838 -1.5379062 -0.92405805 -0.59498726 -396.66841 0 238300 -396.66841 -396.66841 -0.036536068 -0.025436991 -0.067695862 -0.016475351 -396.66841 0 238400 -396.66841 -396.66841 -1.774745e-05 1.099523e-05 -8.3229846e-05 1.8992267e-05 -396.66841 0 238500 -396.66841 -396.66841 -1.1723809e-07 -2.3877986e-06 5.6320377e-08 1.979764e-06 -396.66841 0 238600 -396.66841 -396.66841 -3.1202457e-09 -1.401091e-09 2.0586478e-09 -1.0018294e-08 -396.66841 0 Loop time of 0.801471 on 1 procs for 574 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.667631623 -396.668414185 -396.668414185 Force two-norm initial, final = 0.499512 1.19091e-11 Force max component initial, final = 0.358684 8.74416e-12 Final line search alpha, max atom move = 1 8.74416e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64667 | 0.64667 | 0.64667 | 0.0 | 80.69 Neigh | 0.028604 | 0.028604 | 0.028604 | 0.0 | 3.57 Comm | 0.017139 | 0.017139 | 0.017139 | 0.0 | 2.14 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.07 Other | | 0.1084 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 54 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 : 238600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238600 -396.5903 -396.5903 104.12793 110.37464 -256.96353 458.97268 -396.5903 0 238700 -396.59114 -396.59114 -6.4888077 -8.4215469 8.1829625 -19.227839 -396.59114 0 238800 -396.59115 -396.59115 1.1665111 1.0679608 0.66663394 1.7649385 -396.59115 0 238900 -396.59115 -396.59115 -0.016655745 -0.0040299274 0.03112933 -0.077066639 -396.59115 0 239000 -396.59115 -396.59115 -0.0018921375 -0.0013077266 -0.0025746983 -0.0017939875 -396.59115 0 239100 -396.59115 -396.59115 -5.0602939e-06 -4.8135434e-06 -5.3281589e-06 -5.0391794e-06 -396.59115 0 239200 -396.59115 -396.59115 -2.016883e-08 -9.4602253e-08 4.3095266e-08 -8.9995043e-09 -396.59115 0 239264 -396.59115 -396.59115 7.2136014e-09 7.9119261e-09 4.178617e-09 9.5502612e-09 -396.59115 0 Loop time of 1.16399 on 1 procs for 664 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 = -396.59029777 -396.591149356 -396.591149356 Force two-norm initial, final = 0.478864 1.26258e-11 Force max component initial, final = 0.400688 8.33628e-12 Final line search alpha, max atom move = 1 8.33628e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.002 | 1.002 | 1.002 | 0.0 | 86.09 Neigh | 0.021598 | 0.021598 | 0.021598 | 0.0 | 1.86 Comm | 0.036038 | 0.036038 | 0.036038 | 0.0 | 3.10 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.06 Other | | 0.1035 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239264 -396.4895 -396.4895 72.13132 -58.912265 -225.76813 501.07436 -396.4895 0 239300 -396.49046 -396.49046 19.540771 9.2399694 30.259553 19.122791 -396.49046 0 239400 -396.49049 -396.49049 -6.8291526 -9.0387873 -4.4610084 -6.987662 -396.49049 0 239500 -396.49049 -396.49049 -4.2853124 -6.9598262 -0.85932877 -5.0367822 -396.49049 0 239600 -396.4905 -396.4905 -0.94104221 -0.63818956 -0.68364383 -1.5012932 -396.4905 0 239700 -396.4905 -396.4905 -0.011189014 0.050391099 0.16044047 -0.24439861 -396.4905 0 239800 -396.4905 -396.4905 0.04340446 0.061635592 0.014829504 0.053748283 -396.4905 0 239900 -396.4905 -396.4905 -0.00041372022 -0.0014489565 0.00072771208 -0.00051991626 -396.4905 0 240000 -396.4905 -396.4905 -5.495923e-08 1.0204699e-06 -9.4670237e-07 -2.3864524e-07 -396.4905 0 240100 -396.4905 -396.4905 9.0716826e-09 -1.8792534e-09 1.9659839e-08 9.4344618e-09 -396.4905 0 240200 -396.4905 -396.4905 5.9718556e-09 4.4016841e-09 8.3854536e-09 5.128429e-09 -396.4905 0 240278 -396.4905 -396.4905 -3.794367e-09 -1.3744215e-09 -3.4602841e-09 -6.5483955e-09 -396.4905 0 Loop time of 1.0571 on 1 procs for 1014 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 = -396.489495519 -396.490500065 -396.490500065 Force two-norm initial, final = 0.494699 6.67332e-12 Force max component initial, final = 0.437487 5.7163e-12 Final line search alpha, max atom move = 1 5.7163e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90584 | 0.90584 | 0.90584 | 0.0 | 85.69 Neigh | 0.022592 | 0.022592 | 0.022592 | 0.0 | 2.14 Comm | 0.027432 | 0.027432 | 0.027432 | 0.0 | 2.59 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.09 Other | | 0.1001 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240278 -396.36815 -396.36815 76.820085 -196.02266 -176.83191 603.31483 -396.36815 0 240300 -396.36975 -396.36975 24.83762 26.38061 42.846762 5.2854883 -396.36975 0 240400 -396.36989 -396.36989 3.9972712 15.583941 11.727405 -15.319532 -396.36989 0 240500 -396.3699 -396.3699 0.74213388 -0.1054126 -0.26569789 2.5975121 -396.3699 0 240600 -396.3699 -396.3699 0.15389682 0.56089741 0.52125077 -0.62045772 -396.3699 0 240700 -396.3699 -396.3699 0.004564473 0.027734863 -0.038140911 0.024099467 -396.3699 0 240800 -396.3699 -396.3699 -0.0012551084 0.00067456955 0.0033329205 -0.0077728152 -396.3699 0 240900 -396.3699 -396.3699 3.2588041e-06 7.5823154e-06 -2.3699564e-05 2.5893661e-05 -396.3699 0 241000 -396.3699 -396.3699 1.4606879e-08 -1.7290998e-09 8.6414964e-08 -4.0865228e-08 -396.3699 0 241076 -396.3699 -396.3699 8.5632436e-09 7.9428638e-09 9.4249248e-09 8.3219423e-09 -396.3699 0 Loop time of 1.0454 on 1 procs for 798 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.368147667 -396.369896004 -396.369896004 Force two-norm initial, final = 0.59307 1.59326e-11 Force max component initial, final = 0.526793 8.23084e-12 Final line search alpha, max atom move = 1 8.23084e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88551 | 0.88551 | 0.88551 | 0.0 | 84.71 Neigh | 0.02374 | 0.02374 | 0.02374 | 0.0 | 2.27 Comm | 0.022659 | 0.022659 | 0.022659 | 0.0 | 2.17 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.07 Other | | 0.1126 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241076 -396.23467 -396.23467 109.719 -299.45503 -126.06695 754.67899 -396.23467 0 241100 -396.23771 -396.23771 69.919021 78.183005 185.11203 -53.537971 -396.23771 0 241200 -396.23803 -396.23803 -5.887281 -1.7627132 -12.44535 -3.4537795 -396.23803 0 241300 -396.23803 -396.23803 -1.4710556 -0.96795615 -5.3715438 1.9263331 -396.23803 0 241400 -396.23803 -396.23803 -0.067279933 0.3267211 -0.044830692 -0.48373021 -396.23803 0 241500 -396.23803 -396.23803 -1.5148661e-06 -4.1101873e-06 -4.0547036e-06 3.6202927e-06 -396.23803 0 241600 -396.23803 -396.23803 -7.4803082e-09 -6.4542591e-09 -7.0330522e-09 -8.9536134e-09 -396.23803 0 241642 -396.23803 -396.23803 -2.2040379e-09 -1.9615406e-09 -1.8497024e-09 -2.8008706e-09 -396.23803 0 Loop time of 0.642125 on 1 procs for 566 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 = -396.234666618 -396.238029025 -396.238029025 Force two-norm initial, final = 0.744695 6.91713e-12 Force max component initial, final = 0.659027 2.44526e-12 Final line search alpha, max atom move = 1 2.44526e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55727 | 0.55727 | 0.55727 | 0.0 | 86.79 Neigh | 0.021543 | 0.021543 | 0.021543 | 0.0 | 3.35 Comm | 0.015985 | 0.015985 | 0.015985 | 0.0 | 2.49 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.09 Other | | 0.04661 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241642 -396.09946 -396.09946 91.561134 -380.33114 -91.246114 746.26065 -396.09946 0 241700 -396.10304 -396.10304 -34.783163 -148.27696 -3.7161152 47.643584 -396.10304 0 241800 -396.10309 -396.10309 -9.0710391 -10.962253 -10.849363 -5.4015013 -396.10309 0 241900 -396.1031 -396.1031 -7.4938408 -2.7347684 -9.5710849 -10.175669 -396.1031 0 242000 -396.10312 -396.10312 -4.3822625 23.368022 -26.188815 -10.325995 -396.10312 0 242100 -396.10313 -396.10313 0.33604316 0.32041688 0.22467229 0.4630403 -396.10313 0 242200 -396.10313 -396.10313 0.21485325 0.17229898 0.26314994 0.20911085 -396.10313 0 242300 -396.10313 -396.10313 0.29246659 0.75179124 -0.09906656 0.2246751 -396.10313 0 242400 -396.10313 -396.10313 0.079192964 -0.12493459 0.13190953 0.23060394 -396.10313 0 242500 -396.10313 -396.10313 0.00064610952 -0.004012491 0.00055304385 0.0053977758 -396.10313 0 242600 -396.10313 -396.10313 1.1129317e-05 -1.3035086e-05 2.3698945e-05 2.2724091e-05 -396.10313 0 242700 -396.10313 -396.10313 9.0222529e-08 -1.3061085e-06 8.4417099e-07 7.3260509e-07 -396.10313 0 242800 -396.10313 -396.10313 -1.9520543e-08 -3.7876131e-08 -1.9384774e-09 -1.874702e-08 -396.10313 0 242837 -396.10313 -396.10313 1.3542345e-08 2.4573881e-08 -1.0966094e-09 1.7149764e-08 -396.10313 0 Loop time of 1.43974 on 1 procs for 1195 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 = -396.099460506 -396.103126513 -396.103126513 Force two-norm initial, final = 0.765149 2.63347e-11 Force max component initial, final = 0.651789 2.14732e-11 Final line search alpha, max atom move = 1 2.14732e-11 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2266 | 1.2266 | 1.2266 | 0.0 | 85.20 Neigh | 0.041167 | 0.041167 | 0.041167 | 0.0 | 2.86 Comm | 0.046051 | 0.046051 | 0.046051 | 0.0 | 3.20 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.08 Other | | 0.1246 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242837 -395.96681 -395.96681 84.381991 -376.77562 -44.412696 674.33429 -395.96681 0 242900 -395.97004 -395.97004 41.222064 94.085117 42.032257 -12.45118 -395.97004 0 243000 -395.97009 -395.97009 2.7096687 3.0349075 -0.782951 5.8770497 -395.97009 0 243100 -395.97009 -395.97009 2.6273106 0.19519267 2.0925548 5.5941845 -395.97009 0 243200 -395.97009 -395.97009 -0.023744355 0.047270999 0.18123297 -0.29973703 -395.97009 0 243300 -395.97009 -395.97009 -0.00098681591 -0.00024710517 -0.0035438011 0.00083045853 -395.97009 0 243400 -395.97009 -395.97009 -0.00012531673 -0.00069474528 -0.00015334551 0.00047214061 -395.97009 0 243500 -395.97009 -395.97009 -1.8187031e-06 -8.344612e-06 1.1150125e-05 -8.261622e-06 -395.97009 0 243600 -395.97009 -395.97009 -5.8850159e-08 -7.9484064e-08 -3.3353801e-08 -6.3712612e-08 -395.97009 0 243694 -395.97009 -395.97009 3.142321e-09 4.8968503e-09 -9.1786575e-11 4.6218992e-09 -395.97009 0 Loop time of 0.969504 on 1 procs for 857 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 = -395.966807441 -395.970093946 -395.970093946 Force two-norm initial, final = 0.704446 6.22886e-12 Force max component initial, final = 0.589073 4.27971e-12 Final line search alpha, max atom move = 1 4.27971e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83994 | 0.83994 | 0.83994 | 0.0 | 86.64 Neigh | 0.029246 | 0.029246 | 0.029246 | 0.0 | 3.02 Comm | 0.024941 | 0.024941 | 0.024941 | 0.0 | 2.57 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.08 Other | | 0.07442 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243694 -395.8419 -395.8419 104.89008 -316.86224 8.3650585 623.16742 -395.8419 0 243700 -395.84393 -395.84393 -90.685134 -107.56337 -102.96883 -61.523203 -395.84393 0 243800 -395.84487 -395.84487 -0.76108653 -0.51847143 -1.1898084 -0.57497977 -395.84487 0 243900 -395.84487 -395.84487 0.159451 -0.40511197 0.19882178 0.6846432 -395.84487 0 244000 -395.84487 -395.84487 0.050966491 0.027531148 0.027792898 0.097575425 -395.84487 0 244100 -395.84487 -395.84487 -3.2084819e-05 0.00038618857 -0.00053708167 5.4638639e-05 -395.84487 0 244131 -395.84487 -395.84487 0.00045023935 0.0005201316 0.00047974994 0.00035083651 -395.84487 0 Loop time of 0.624548 on 1 procs for 437 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 = -395.841898276 -395.844870617 -395.844870617 Force two-norm initial, final = 0.638652 6.99724e-07 Force max component initial, final = 0.544477 4.54658e-07 Final line search alpha, max atom move = 1 4.54658e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51347 | 0.51347 | 0.51347 | 0.0 | 82.21 Neigh | 0.03412 | 0.03412 | 0.03412 | 0.0 | 5.46 Comm | 0.025133 | 0.025133 | 0.025133 | 0.0 | 4.02 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.07 Other | | 0.05127 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 244131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244131 -395.73125 -395.73125 131.97538 -243.77272 55.975842 583.72301 -395.73125 0 244200 -395.7338 -395.7338 -33.491163 -60.401788 -0.8818176 -39.189884 -395.7338 0 244300 -395.73387 -395.73387 -0.73778932 -2.8854381 0.14749948 0.52457068 -395.73387 0 244400 -395.73387 -395.73387 -0.11690738 0.64310794 -1.047815 0.053984921 -395.73387 0 244500 -395.73387 -395.73387 -0.050891548 0.02516507 -0.029703868 -0.14813585 -395.73387 0 244600 -395.73387 -395.73387 -0.0015812336 -0.0022567136 -0.0017923726 -0.00069461466 -395.73387 0 244700 -395.73387 -395.73387 -4.4440751e-05 1.6749262e-05 -0.00017208211 2.2010594e-05 -395.73387 0 244800 -395.73387 -395.73387 4.5875529e-07 -1.1093154e-06 8.7149117e-07 1.6140901e-06 -395.73387 0 244900 -395.73387 -395.73387 2.4144632e-08 -2.1501855e-07 1.7432662e-07 1.1312582e-07 -395.73387 0 245000 -395.73387 -395.73387 -7.194278e-10 -2.7162543e-09 3.2650667e-09 -2.7070957e-09 -395.73387 0 245052 -395.73387 -395.73387 -4.9668281e-10 -1.4299803e-09 -1.0489138e-09 9.8884566e-10 -395.73387 0 Loop time of 1.19987 on 1 procs for 921 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 = -395.731248617 -395.733873167 -395.733873167 Force two-norm initial, final = 0.580408 2.65821e-12 Force max component initial, final = 0.510125 1.25023e-12 Final line search alpha, max atom move = 1 1.25023e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0344 | 1.0344 | 1.0344 | 0.0 | 86.21 Neigh | 0.044738 | 0.044738 | 0.044738 | 0.0 | 3.73 Comm | 0.029135 | 0.029135 | 0.029135 | 0.0 | 2.43 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.07 Other | | 0.09057 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245052 -395.64027 -395.64027 141.03004 -205.79785 93.428145 535.45982 -395.64027 0 245100 -395.64232 -395.64232 12.562871 56.662527 51.351143 -70.325056 -395.64232 0 245200 -395.64239 -395.64239 -0.22224497 -0.73676438 0.079550263 -0.0095208052 -395.64239 0 245300 -395.64239 -395.64239 0.017702916 0.028674526 0.031633209 -0.0071989882 -395.64239 0 245400 -395.64239 -395.64239 -0.0019419122 0.01706714 0.023972518 -0.046865394 -395.64239 0 245470 -395.64239 -395.64239 0.00070224966 -0.0005239442 0.0013574623 0.0012732309 -395.64239 0 Loop time of 0.968471 on 1 procs for 418 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.640274304 -395.642390931 -395.642390931 Force two-norm initial, final = 0.528485 1.69427e-06 Force max component initial, final = 0.468067 1.18681e-06 Final line search alpha, max atom move = 1 1.18681e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77924 | 0.77924 | 0.77924 | 0.0 | 80.46 Neigh | 0.08163 | 0.08163 | 0.08163 | 0.0 | 8.43 Comm | 0.014429 | 0.014429 | 0.014429 | 0.0 | 1.49 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.05 Other | | 0.09262 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245470 -395.57134 -395.57134 94.338269 -275.6296 115.17542 443.46898 -395.57134 0 245500 -395.57254 -395.57254 151.66929 178.45463 66.307997 210.24526 -395.57254 0 245600 -395.57269 -395.57269 0.40365716 1.4111473 -0.4230669 0.22289111 -395.57269 0 245700 -395.57269 -395.57269 0.6327153 1.5111195 0.42915124 -0.042124803 -395.57269 0 245800 -395.57269 -395.57269 0.10444688 0.047185017 -0.046951836 0.31310745 -395.57269 0 245900 -395.57269 -395.57269 0.0024890434 0.010319482 -0.0021100348 -0.00074231729 -395.57269 0 246000 -395.57269 -395.57269 0.00017168132 0.00015764083 0.00020996583 0.00014743731 -395.57269 0 246100 -395.57269 -395.57269 1.081471e-07 -1.3459679e-06 -2.5241283e-07 1.9228221e-06 -395.57269 0 246200 -395.57269 -395.57269 -9.092233e-09 -1.4633985e-08 -1.1317273e-08 -1.3254415e-09 -395.57269 0 246236 -395.57269 -395.57269 -1.2490512e-08 -1.7845204e-08 -2.3846723e-08 4.2203911e-09 -395.57269 0 Loop time of 1.69433 on 1 procs for 766 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.57134453 -395.572688089 -395.572688089 Force two-norm initial, final = 0.479912 2.6598e-11 Force max component initial, final = 0.387758 2.08528e-11 Final line search alpha, max atom move = 1 2.08528e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4115 | 1.4115 | 1.4115 | 0.0 | 83.31 Neigh | 0.051522 | 0.051522 | 0.051522 | 0.0 | 3.04 Comm | 0.11963 | 0.11963 | 0.11963 | 0.0 | 7.06 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.05 Other | | 0.1107 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246236 -395.52354 -395.52354 36.259412 -333.14916 114.37636 327.55105 -395.52354 0 246300 -395.52419 -395.52419 -6.9884062 21.065749 -11.871279 -30.159689 -395.52419 0 246400 -395.5242 -395.5242 -0.088179282 -0.71892301 0.012936072 0.44144909 -395.5242 0 246500 -395.5242 -395.5242 -0.077288093 -0.043368515 -0.086053117 -0.10244265 -395.5242 0 246600 -395.5242 -395.5242 0.001625238 0.012980052 -0.012271792 0.0041674541 -395.5242 0 246700 -395.5242 -395.5242 2.0172583e-05 0.00025648034 -0.00033756003 0.00014159744 -395.5242 0 246800 -395.5242 -395.5242 7.8784748e-07 3.8166251e-06 -5.4486073e-06 3.9955246e-06 -395.5242 0 246900 -395.5242 -395.5242 3.2352243e-09 4.5155846e-09 -1.7008063e-08 2.2198151e-08 -395.5242 0 247000 -395.5242 -395.5242 -2.1497391e-09 3.5421376e-09 -9.0693817e-09 -9.2197313e-10 -395.5242 0 247018 -395.5242 -395.5242 -1.4112023e-09 -1.4271166e-09 -1.1656163e-09 -1.640874e-09 -395.5242 0 Loop time of 1.17807 on 1 procs for 782 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.523538627 -395.524201607 -395.524201607 Force two-norm initial, final = 0.426172 2.71565e-12 Force max component initial, final = 0.291358 1.43489e-12 Final line search alpha, max atom move = 1 1.43489e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0356 | 1.0356 | 1.0356 | 0.0 | 87.91 Neigh | 0.031116 | 0.031116 | 0.031116 | 0.0 | 2.64 Comm | 0.022978 | 0.022978 | 0.022978 | 0.0 | 1.95 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.07 Other | | 0.08741 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 247018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247018 -395.49733 -395.49733 32.580177 -209.36906 83.961311 223.14828 -395.49733 0 247100 -395.49759 -395.49759 2.4511264 0.078734417 3.1873001 4.0873448 -395.49759 0 247200 -395.49759 -395.49759 0.70817659 0.76270831 0.54136005 0.8204614 -395.49759 0 247300 -395.49759 -395.49759 0.0058541247 -0.0024925074 0.0047384745 0.015316407 -395.49759 0 247400 -395.49759 -395.49759 -0.00016324244 -0.00017471901 -0.00015242338 -0.00016258494 -395.49759 0 247497 -395.49759 -395.49759 -3.4467983e-10 4.0083432e-09 1.4394136e-09 -6.4817963e-09 -395.49759 0 Loop time of 0.578372 on 1 procs for 479 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.497328072 -395.497592992 -395.497592992 Force two-norm initial, final = 0.280227 5.39304e-11 Force max component initial, final = 0.195182 1.18791e-11 Final line search alpha, max atom move = 1 1.18791e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47953 | 0.47953 | 0.47953 | 0.0 | 82.91 Neigh | 0.039454 | 0.039454 | 0.039454 | 0.0 | 6.82 Comm | 0.014596 | 0.014596 | 0.014596 | 0.0 | 2.52 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.09 Other | | 0.0442 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 247497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247497 -395.49419 -395.49419 34.825718 -8.1111247 16.529199 96.059081 -395.49419 0 247500 -395.49419 -395.49419 23.186596 19.834191 12.268795 37.456801 -395.49419 0 247600 -395.49423 -395.49423 1.2076928 2.8389134 0.80021287 -0.016047875 -395.49423 0 247700 -395.49423 -395.49423 -0.20383105 0.20454316 0.042166067 -0.85820237 -395.49423 0 247800 -395.49423 -395.49423 -0.0012516236 -0.00020422248 -0.00075567061 -0.0027949778 -395.49423 0 247900 -395.49423 -395.49423 5.9757386e-06 2.1776421e-06 1.5797288e-05 -4.7714828e-08 -395.49423 0 248000 -395.49423 -395.49423 1.2997481e-08 -8.9638474e-09 3.0452977e-08 1.7503312e-08 -395.49423 0 248022 -395.49423 -395.49423 3.1405628e-09 2.1998557e-09 4.7535571e-09 2.4682755e-09 -395.49423 0 Loop time of 0.781514 on 1 procs for 525 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 = -395.494187224 -395.494229781 -395.494229781 Force two-norm initial, final = 0.0866567 8.28063e-12 Force max component initial, final = 0.0840282 4.15839e-12 Final line search alpha, max atom move = 1 4.15839e-12 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67709 | 0.67709 | 0.67709 | 0.0 | 86.64 Neigh | 0.0057061 | 0.0057061 | 0.0057061 | 0.0 | 0.73 Comm | 0.041671 | 0.041671 | 0.041671 | 0.0 | 5.33 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.06 Other | | 0.05641 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 248022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248022 -395.51434 -395.51434 24.993687 185.91902 -52.9656 -57.972361 -395.51434 0 248100 -395.51442 -395.51442 12.658729 13.732037 15.610903 8.6332474 -395.51442 0 248200 -395.51442 -395.51442 -0.37211783 0.62568892 -1.8901104 0.14806795 -395.51442 0 248300 -395.51442 -395.51442 -0.095732283 -0.82531956 0.17757249 0.36055022 -395.51442 0 248400 -395.51442 -395.51442 -0.077510128 0.014217018 -0.14041274 -0.10633466 -395.51442 0 248500 -395.51442 -395.51442 -0.0048838381 -0.038984971 0.032133651 -0.0078001944 -395.51442 0 248600 -395.51442 -395.51442 -0.0031766494 -0.0065416771 -0.0060087274 0.0030204564 -395.51442 0 248700 -395.51442 -395.51442 -0.00022322731 -0.00036467319 -0.00013408812 -0.00017092062 -395.51442 0 248800 -395.51442 -395.51442 -2.5548679e-07 -6.1227516e-07 1.3801839e-07 -2.9220359e-07 -395.51442 0 248826 -395.51442 -395.51442 -5.9617754e-09 -5.4544383e-08 -1.8705808e-08 5.5364865e-08 -395.51442 0 Loop time of 0.816246 on 1 procs for 804 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 = -395.514338246 -395.514419118 -395.514419118 Force two-norm initial, final = 0.178391 7.82735e-11 Force max component initial, final = 0.162641 4.84352e-11 Final line search alpha, max atom move = 1 4.84352e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71042 | 0.71042 | 0.71042 | 0.0 | 87.03 Neigh | 0.0095003 | 0.0095003 | 0.0095003 | 0.0 | 1.16 Comm | 0.022144 | 0.022144 | 0.022144 | 0.0 | 2.71 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.10 Other | | 0.07319 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 248826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248826 -395.55704 -395.55704 -4.9257999 303.52922 -86.28306 -232.02356 -395.55704 0 248900 -395.55748 -395.55748 1.5892855 0.23034693 7.3719892 -2.8344795 -395.55748 0 249000 -395.55749 -395.55749 -2.2291047 -6.9157043 6.6645442 -6.436154 -395.55749 0 249100 -395.55749 -395.55749 -0.26057544 -0.57298308 -0.24191665 0.033173409 -395.55749 0 249200 -395.55749 -395.55749 -0.011401506 -0.00099513039 -0.034537404 0.0013280156 -395.55749 0 249300 -395.55749 -395.55749 -9.7009699e-05 -0.00031985726 -0.00010820221 0.00013703037 -395.55749 0 249400 -395.55749 -395.55749 2.3182297e-08 2.6498712e-08 2.1993411e-08 2.1054768e-08 -395.55749 0 249460 -395.55749 -395.55749 3.446699e-09 1.6376347e-08 -3.0017189e-09 -3.0345307e-09 -395.55749 0 Loop time of 0.723495 on 1 procs for 634 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.557040827 -395.557490842 -395.557490842 Force two-norm initial, final = 0.347458 1.50689e-11 Force max component initial, final = 0.265522 1.43216e-11 Final line search alpha, max atom move = 1 1.43216e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58897 | 0.58897 | 0.58897 | 0.0 | 81.41 Neigh | 0.017644 | 0.017644 | 0.017644 | 0.0 | 2.44 Comm | 0.034163 | 0.034163 | 0.034163 | 0.0 | 4.72 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.08 Other | | 0.08199 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249460 -395.62226 -395.62226 -94.839225 249.84575 -91.824836 -442.53859 -395.62226 0 249500 -395.62348 -395.62348 5.1971321 11.376796 5.0643076 -0.84970765 -395.62348 0 249600 -395.62359 -395.62359 4.0117001 5.0127204 3.2387089 3.7836708 -395.62359 0 249700 -395.62359 -395.62359 -0.61564172 -0.92394995 -1.4229123 0.49993713 -395.62359 0 249800 -395.62359 -395.62359 -0.026821527 0.37188478 0.0056147483 -0.45796411 -395.62359 0 249900 -395.62359 -395.62359 0.044107418 -0.19485751 0.19527148 0.13190828 -395.62359 0 250000 -395.62359 -395.62359 0.011035516 0.037318805 -0.025970556 0.0217583 -395.62359 0 250100 -395.62359 -395.62359 0.0030318077 0.0023035588 0.0039841233 0.002807741 -395.62359 0 250200 -395.62359 -395.62359 0.0013776522 0.0013957186 0.0013754792 0.0013617588 -395.62359 0 250300 -395.62359 -395.62359 -6.5776809e-09 -1.6763095e-09 -5.2900211e-09 -1.2766712e-08 -395.62359 0 250338 -395.62359 -395.62359 -2.4774679e-08 -2.9130321e-08 -5.1388267e-08 6.1945522e-09 -395.62359 0 Loop time of 1.20683 on 1 procs for 878 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 = -395.62226357 -395.623589362 -395.623589362 Force two-norm initial, final = 0.462967 5.40625e-11 Force max component initial, final = 0.38709 4.49436e-11 Final line search alpha, max atom move = 1 4.49436e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0561 | 1.0561 | 1.0561 | 0.0 | 87.51 Neigh | 0.027799 | 0.027799 | 0.027799 | 0.0 | 2.30 Comm | 0.024186 | 0.024186 | 0.024186 | 0.0 | 2.00 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.07 Other | | 0.09765 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250338 -395.71217 -395.71217 -192.27987 137.32103 -77.308417 -636.85222 -395.71217 0 250400 -395.71463 -395.71463 -16.864277 -15.086603 -23.196481 -12.309749 -395.71463 0 250500 -395.7147 -395.7147 1.1286273 1.0217871 1.1402064 1.2238884 -395.7147 0 250600 -395.7147 -395.7147 -0.12444733 0.52462437 -0.058547535 -0.83941883 -395.7147 0 250700 -395.7147 -395.7147 0.061043443 0.38464858 -0.21280234 0.011284086 -395.7147 0 250800 -395.7147 -395.7147 -3.2866941e-05 0.00021785913 -5.8648208e-05 -0.00025781175 -395.7147 0 250878 -395.7147 -395.7147 -3.4189255e-05 -5.6266135e-05 -2.7019699e-05 -1.928193e-05 -395.7147 0 Loop time of 0.869882 on 1 procs for 540 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 = -395.712166424 -395.71469614 -395.71469614 Force two-norm initial, final = 0.592122 6.47554e-08 Force max component initial, final = 0.556936 4.91843e-08 Final line search alpha, max atom move = 1 4.91843e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71932 | 0.71932 | 0.71932 | 0.0 | 82.69 Neigh | 0.061673 | 0.061673 | 0.061673 | 0.0 | 7.09 Comm | 0.016997 | 0.016997 | 0.016997 | 0.0 | 1.95 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.06 Other | | 0.07123 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250878 -395.82661 -395.82661 -208.93731 158.02388 -47.039782 -737.79603 -395.82661 0 250900 -395.82953 -395.82953 -14.226614 -13.568748 -26.423521 -2.6875722 -395.82953 0 251000 -395.82988 -395.82988 3.9014725 3.6642035 5.4065286 2.6336853 -395.82988 0 251100 -395.82988 -395.82988 -0.87811325 -2.9467341 -0.012638421 0.32503276 -395.82988 0 251200 -395.82988 -395.82988 2.3621983 1.0668243 3.705791 2.3139797 -395.82988 0 251300 -395.82989 -395.82989 -0.060696134 -0.12213752 0.48446597 -0.54441685 -395.82989 0 251400 -395.82989 -395.82989 0.10581343 0.14267707 0.16580897 0.0089542622 -395.82989 0 251500 -395.82989 -395.82989 -0.011749693 -0.074949463 -0.014223806 0.05392419 -395.82989 0 251600 -395.82989 -395.82989 0.00047032562 0.0030231144 0.00073287744 -0.0023450149 -395.82989 0 251700 -395.82989 -395.82989 1.5907391e-07 1.6168552e-06 -1.3396323e-06 1.999988e-07 -395.82989 0 251800 -395.82989 -395.82989 8.6216907e-09 7.919647e-09 9.2591854e-09 8.6862398e-09 -395.82989 0 251824 -395.82989 -395.82989 1.0396943e-09 2.8781158e-09 -9.9840685e-12 2.5095108e-10 -395.82989 0 Loop time of 1.03795 on 1 procs for 946 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.826605734 -395.829885172 -395.829885172 Force two-norm initial, final = 0.684017 3.73476e-12 Force max component initial, final = 0.645007 2.515e-12 Final line search alpha, max atom move = 1 2.515e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86362 | 0.86362 | 0.86362 | 0.0 | 83.20 Neigh | 0.04093 | 0.04093 | 0.04093 | 0.0 | 3.94 Comm | 0.030886 | 0.030886 | 0.030886 | 0.0 | 2.98 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.09 Other | | 0.1013 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251824 -395.96015 -395.96015 -171.28598 255.3082 -5.3021933 -763.86395 -395.96015 0 251900 -395.96364 -395.96364 5.5510883 9.5935279 3.5469486 3.5127885 -395.96364 0 252000 -395.96366 -395.96366 2.2540058 1.3990163 1.9375582 3.4254429 -395.96366 0 252100 -395.96366 -395.96366 3.7301399 3.0577582 3.0484712 5.0841902 -395.96366 0 252200 -395.96366 -395.96366 0.3373508 -0.091784415 0.35357318 0.75026363 -395.96366 0 252300 -395.96366 -395.96366 0.027387852 0.024628913 0.10827263 -0.05073799 -395.96366 0 252400 -395.96366 -395.96366 0.010731742 0.0065149792 0.013292767 0.012387481 -395.96366 0 252500 -395.96366 -395.96366 -1.0185101e-05 -0.00078767407 -4.0610807e-06 0.00076117984 -395.96366 0 252600 -395.96366 -395.96366 6.0743954e-08 1.3392288e-07 3.0601084e-08 1.7707895e-08 -395.96366 0 252678 -395.96366 -395.96366 -6.9218354e-09 -8.0677354e-09 -3.8992511e-09 -8.7985196e-09 -395.96366 0 Loop time of 1.11316 on 1 procs for 854 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 = -395.960151388 -395.963661427 -395.963661427 Force two-norm initial, final = 0.729873 1.32165e-11 Force max component initial, final = 0.667585 7.69074e-12 Final line search alpha, max atom move = 1 7.69074e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98129 | 0.98129 | 0.98129 | 0.0 | 88.15 Neigh | 0.024672 | 0.024672 | 0.024672 | 0.0 | 2.22 Comm | 0.025729 | 0.025729 | 0.025729 | 0.0 | 2.31 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.08 Other | | 0.0804 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252678 -396.10446 -396.10446 -116.62844 360.45464 43.104108 -753.44407 -396.10446 0 252700 -396.1077 -396.1077 -28.119732 -19.292034 -51.863274 -13.203889 -396.1077 0 252800 -396.10795 -396.10795 -14.384054 -13.838705 -9.44116 -19.872297 -396.10795 0 252900 -396.10796 -396.10796 2.2356057 0.80206992 4.9573655 0.94738179 -396.10796 0 253000 -396.10796 -396.10796 -0.11198838 -0.013816086 -0.21188141 -0.11026766 -396.10796 0 253100 -396.10796 -396.10796 0.00011761307 0.0045102915 -0.00513222 0.00097476765 -396.10796 0 253200 -396.10796 -396.10796 -3.2599012e-06 -3.241018e-06 -6.2421891e-06 -2.9649648e-07 -396.10796 0 253300 -396.10796 -396.10796 1.7126537e-09 -1.6205522e-09 9.0356659e-09 -2.2771527e-09 -396.10796 0 253333 -396.10796 -396.10796 -5.4152181e-09 -3.0052608e-09 -2.9127971e-09 -1.0327596e-08 -396.10796 0 Loop time of 0.96755 on 1 procs for 655 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.104464526 -396.10795543 -396.10795543 Force two-norm initial, final = 0.757903 1.05479e-11 Force max component initial, final = 0.658313 9.02564e-12 Final line search alpha, max atom move = 1 9.02564e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8069 | 0.8069 | 0.8069 | 0.0 | 83.40 Neigh | 0.04777 | 0.04777 | 0.04777 | 0.0 | 4.94 Comm | 0.021297 | 0.021297 | 0.021297 | 0.0 | 2.20 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.07 Other | | 0.09073 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253333 -396.25101 -396.25101 -84.121927 412.51085 88.092895 -752.96952 -396.25101 0 253400 -396.2545 -396.2545 10.112518 -0.20723573 11.23538 19.30941 -396.2545 0 253500 -396.25454 -396.25454 2.2362306 0.12308922 3.4183803 3.1672224 -396.25454 0 253600 -396.25454 -396.25454 0.24996957 0.43532386 0.0093057885 0.30527907 -396.25454 0 253700 -396.25454 -396.25454 -0.6181267 -0.57424237 -0.62572184 -0.65441588 -396.25454 0 253800 -396.25454 -396.25454 0.001394447 0.0026292356 0.0020424496 -0.00048834414 -396.25454 0 253900 -396.25454 -396.25454 1.1560484e-05 0.00015675572 -0.00016254154 4.0467272e-05 -396.25454 0 254000 -396.25454 -396.25454 1.0569792e-06 -4.1426129e-06 -6.9460385e-06 1.4259589e-05 -396.25454 0 254076 -396.25454 -396.25454 6.0354482e-08 7.6593319e-08 5.3656063e-08 5.0814065e-08 -396.25454 0 Loop time of 0.781547 on 1 procs for 743 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 = -396.251013419 -396.254537078 -396.254537078 Force two-norm initial, final = 0.781599 1.31445e-10 Force max component initial, final = 0.657784 6.68806e-11 Final line search alpha, max atom move = 1 6.68806e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66209 | 0.66209 | 0.66209 | 0.0 | 84.72 Neigh | 0.024261 | 0.024261 | 0.024261 | 0.0 | 3.10 Comm | 0.023089 | 0.023089 | 0.023089 | 0.0 | 2.95 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.10 Other | | 0.07119 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 52 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 : 254076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254076 -396.39343 -396.39343 -112.21245 346.79683 113.97468 -797.40885 -396.39343 0 254100 -396.39674 -396.39674 38.364819 57.802331 44.484921 12.807205 -396.39674 0 254200 -396.39697 -396.39697 -5.8484882 -0.41271293 -4.2974976 -12.835254 -396.39697 0 254300 -396.39698 -396.39698 1.1825438 0.88432565 2.7233369 -0.060030967 -396.39698 0 254400 -396.39698 -396.39698 0.47865218 -0.214673 -0.081251473 1.731881 -396.39698 0 254500 -396.39698 -396.39698 0.025105726 0.032082968 0.037429971 0.0058042391 -396.39698 0 254600 -396.39698 -396.39698 0.00020873754 0.00019411421 2.5572439e-05 0.00040652597 -396.39698 0 254700 -396.39698 -396.39698 -0.00015908036 -0.00014660684 -0.00020341018 -0.00012722404 -396.39698 0 254800 -396.39698 -396.39698 -1.091299e-06 -6.8438897e-07 -1.4954944e-06 -1.0940135e-06 -396.39698 0 254881 -396.39698 -396.39698 5.155694e-09 8.3487982e-09 2.1219854e-09 4.9962985e-09 -396.39698 0 Loop time of 1.23215 on 1 procs for 805 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 = -396.393426693 -396.39698353 -396.39698353 Force two-norm initial, final = 0.793794 1.58217e-11 Force max component initial, final = 0.696515 7.28932e-12 Final line search alpha, max atom move = 1 7.28932e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0524 | 1.0524 | 1.0524 | 0.0 | 85.41 Neigh | 0.026063 | 0.026063 | 0.026063 | 0.0 | 2.12 Comm | 0.036779 | 0.036779 | 0.036779 | 0.0 | 2.98 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.07 Other | | 0.1159 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 54 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 : 254881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254881 -396.52522 -396.52522 -108.50346 235.01473 157.74868 -718.27379 -396.52522 0 254900 -396.52718 -396.52718 -18.102896 -2.9390899 -98.808087 47.43849 -396.52718 0 255000 -396.52744 -396.52744 -0.69003581 -1.3215763 0.5920382 -1.3405693 -396.52744 0 255100 -396.52744 -396.52744 1.0026564 1.0880336 0.2952647 1.624671 -396.52744 0 255200 -396.52744 -396.52744 -0.28939179 -0.0053952468 0.025825674 -0.88860581 -396.52744 0 255300 -396.52744 -396.52744 0.090368767 0.6946455 -0.16914614 -0.25439306 -396.52744 0 255400 -396.52744 -396.52744 -0.0042173681 -0.00564262 -0.0043192956 -0.0026901886 -396.52744 0 255500 -396.52744 -396.52744 -6.8886375e-05 -4.9335696e-05 -7.3751197e-05 -8.3572232e-05 -396.52744 0 255600 -396.52744 -396.52744 -9.1007536e-07 7.279751e-07 1.1012612e-06 -4.5594624e-06 -396.52744 0 255700 -396.52744 -396.52744 -1.5074929e-08 -4.6702865e-08 -1.806457e-08 1.9542649e-08 -396.52744 0 255800 -396.52744 -396.52744 1.7374115e-09 2.441536e-09 -2.3422413e-09 5.1129399e-09 -396.52744 0 255820 -396.52744 -396.52744 -3.5505158e-09 -1.7768936e-09 -5.3630115e-09 -3.5116422e-09 -396.52744 0 Loop time of 1.75203 on 1 procs for 939 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 = -396.525221546 -396.527441088 -396.527441088 Force two-norm initial, final = 0.693639 6.9804e-12 Force max component initial, final = 0.627309 4.68308e-12 Final line search alpha, max atom move = 1 4.68308e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4381 | 1.4381 | 1.4381 | 0.0 | 82.08 Neigh | 0.040431 | 0.040431 | 0.040431 | 0.0 | 2.31 Comm | 0.090037 | 0.090037 | 0.090037 | 0.0 | 5.14 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.06 Other | | 0.1822 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255820 -396.63574 -396.63574 -93.731671 108.07128 211.84671 -601.113 -396.63574 0 255900 -396.63702 -396.63702 12.588933 12.216668 7.463668 18.086464 -396.63702 0 256000 -396.63704 -396.63704 1.3571206 1.3865851 3.3287477 -0.64397102 -396.63704 0 256100 -396.63704 -396.63704 0.35980041 0.47655615 0.84615992 -0.24331485 -396.63704 0 256200 -396.63704 -396.63704 0.016565736 -0.0084229249 -0.066494697 0.12461483 -396.63704 0 256300 -396.63704 -396.63704 4.2056245e-05 6.3948299e-05 4.8916364e-05 1.3304072e-05 -396.63704 0 256400 -396.63704 -396.63704 -1.3380773e-08 4.5444481e-09 -3.2057525e-08 -1.2629242e-08 -396.63704 0 256489 -396.63704 -396.63704 1.2771419e-08 3.2977907e-08 -7.3203388e-09 1.2656689e-08 -396.63704 0 Loop time of 0.908354 on 1 procs for 669 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 = -396.635742687 -396.637040131 -396.637040131 Force two-norm initial, final = 0.576069 3.1853e-11 Force max component initial, final = 0.524935 2.8793e-11 Final line search alpha, max atom move = 1 2.8793e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73951 | 0.73951 | 0.73951 | 0.0 | 81.41 Neigh | 0.051674 | 0.051674 | 0.051674 | 0.0 | 5.69 Comm | 0.021766 | 0.021766 | 0.021766 | 0.0 | 2.40 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.07 Other | | 0.09456 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256489 -396.72073 -396.72073 -112.85849 -55.531496 242.07426 -525.11824 -396.72073 0 256500 -396.72141 -396.72141 -49.593369 -93.392925 -32.930805 -22.456377 -396.72141 0 256600 -396.72173 -396.72173 -6.4067611 -33.693398 9.2084345 5.2646807 -396.72173 0 256700 -396.72175 -396.72175 1.9161871 -0.1990849 0.87212005 5.0755262 -396.72175 0 256800 -396.72176 -396.72176 -0.11764799 -0.17198465 -0.95325513 0.77229581 -396.72176 0 256900 -396.72176 -396.72176 -0.75297581 -0.83029824 -0.57288185 -0.85574733 -396.72176 0 257000 -396.72176 -396.72176 0.008699845 -0.010802616 0.0055934717 0.031308679 -396.72176 0 257100 -396.72176 -396.72176 -0.0059138552 -0.0053507519 -0.0063272381 -0.0060635755 -396.72176 0 257200 -396.72176 -396.72176 0.00020312918 0.00028193573 0.00011710646 0.00021034534 -396.72176 0 257273 -396.72176 -396.72176 5.2006677e-08 2.291557e-07 -8.7708239e-08 1.4572572e-08 -396.72176 0 Loop time of 1.10372 on 1 procs for 784 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 = -396.72073367 -396.721755602 -396.721755602 Force two-norm initial, final = 0.515991 2.21038e-10 Force max component initial, final = 0.458533 2.00077e-10 Final line search alpha, max atom move = 1 2.00077e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95611 | 0.95611 | 0.95611 | 0.0 | 86.63 Neigh | 0.040428 | 0.040428 | 0.040428 | 0.0 | 3.66 Comm | 0.037192 | 0.037192 | 0.037192 | 0.0 | 3.37 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.07 Other | | 0.06907 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257273 -396.78063 -396.78063 -142.68736 -221.8537 245.605 -451.81339 -396.78063 0 257300 -396.78138 -396.78138 -2.9905459 2.3209506 -45.226578 33.933989 -396.78138 0 257400 -396.7815 -396.7815 2.6932456 3.9248051 2.116234 2.0386977 -396.7815 0 257500 -396.78151 -396.78151 -0.0053493046 -0.26951551 0.44839172 -0.19492412 -396.78151 0 257600 -396.78151 -396.78151 -0.1787841 -0.47306421 0.003078317 -0.066366416 -396.78151 0 257700 -396.78151 -396.78151 0.072159383 0.066903613 0.095264317 0.05431022 -396.78151 0 257800 -396.78151 -396.78151 -0.001933031 0.0034006626 -0.0031895153 -0.0060102402 -396.78151 0 257900 -396.78151 -396.78151 -3.7789708e-07 9.4517777e-06 2.8629201e-07 -1.0871761e-05 -396.78151 0 258000 -396.78151 -396.78151 -7.7355179e-09 -1.4744106e-07 2.2241295e-07 -9.8178439e-08 -396.78151 0 258087 -396.78151 -396.78151 -9.7616313e-09 1.3172567e-08 -3.344365e-08 -9.0138113e-09 -396.78151 0 Loop time of 1.61458 on 1 procs for 814 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.780630621 -396.781505387 -396.781505387 Force two-norm initial, final = 0.496254 3.29282e-11 Force max component initial, final = 0.394482 2.91895e-11 Final line search alpha, max atom move = 1 2.91895e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3277 | 1.3277 | 1.3277 | 0.0 | 82.23 Neigh | 0.080421 | 0.080421 | 0.080421 | 0.0 | 4.98 Comm | 0.06693 | 0.06693 | 0.06693 | 0.0 | 4.15 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.05 Other | | 0.1385 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258087 -396.81744 -396.81744 -172.12221 -380.58257 217.36042 -353.14449 -396.81744 0 258100 -396.81792 -396.81792 160.37402 218.31959 138.9102 123.89226 -396.81792 0 258200 -396.81806 -396.81806 4.9130025 -0.59726535 12.108707 3.2275658 -396.81806 0 258300 -396.81808 -396.81808 5.0690727 1.9210295 0.017462334 13.268726 -396.81808 0 258400 -396.81808 -396.81808 3.1318021 1.0268783 1.168694 7.1998339 -396.81808 0 258500 -396.81809 -396.81809 2.4641477 1.9807402 3.1271577 2.2845453 -396.81809 0 258600 -396.81809 -396.81809 0.0031296718 -0.011964597 0.016370367 0.004983246 -396.81809 0 258609 -396.81809 -396.81809 0.042952465 0.061896463 0.031991683 0.034969249 -396.81809 0 Loop time of 1.12568 on 1 procs for 522 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.817443679 -396.818088988 -396.818088988 Force two-norm initial, final = 0.496754 6.90487e-05 Force max component initial, final = 0.332245 5.4038e-05 Final line search alpha, max atom move = 1 5.4038e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92826 | 0.92826 | 0.92826 | 0.0 | 82.46 Neigh | 0.10209 | 0.10209 | 0.10209 | 0.0 | 9.07 Comm | 0.027149 | 0.027149 | 0.027149 | 0.0 | 2.41 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.05 Other | | 0.06753 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258609 -396.83299 -396.83299 -166.27937 -477.94742 198.16834 -219.05903 -396.83299 0 258700 -396.83334 -396.83334 5.9772388 3.5757143 19.383311 -5.0273088 -396.83334 0 258800 -396.83335 -396.83335 -3.130507 -1.0901451 -6.6051496 -1.6962263 -396.83335 0 258900 -396.83335 -396.83335 1.6367177 -0.21751186 0.95558997 4.1720751 -396.83335 0 259000 -396.83335 -396.83335 0.098580707 0.61921012 0.17760747 -0.50107547 -396.83335 0 259100 -396.83335 -396.83335 0.20498709 0.24843374 0.16808372 0.19844379 -396.83335 0 259200 -396.83335 -396.83335 0.00046297038 0.0018358278 -0.00065947398 0.00021255733 -396.83335 0 259300 -396.83335 -396.83335 0.0022301565 0.00199686 0.0026836051 0.0020100043 -396.83335 0 259400 -396.83335 -396.83335 -4.0992588e-08 -6.2792226e-07 -5.6411938e-07 1.0690639e-06 -396.83335 0 259451 -396.83335 -396.83335 2.6711362e-09 1.8625139e-09 -8.0768427e-10 6.9585791e-09 -396.83335 0 Loop time of 1.70627 on 1 procs for 842 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.832994458 -396.833347242 -396.833347242 Force two-norm initial, final = 0.493527 1.26369e-11 Force max component initial, final = 0.41718 6.07356e-12 Final line search alpha, max atom move = 1 6.07356e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4227 | 1.4227 | 1.4227 | 0.0 | 83.38 Neigh | 0.073785 | 0.073785 | 0.073785 | 0.0 | 4.32 Comm | 0.024808 | 0.024808 | 0.024808 | 0.0 | 1.45 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.05 Other | | 0.184 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259451 -396.82682 -396.82682 -99.628761 -483.34612 236.56445 -52.104612 -396.82682 0 259500 -396.82697 -396.82697 -0.81950548 -3.7015376 5.455646 -4.2126248 -396.82697 0 259600 -396.82697 -396.82697 -1.5052441 -3.0513588 -0.70680317 -0.75757039 -396.82697 0 259700 -396.82697 -396.82697 -0.1937192 -0.16931559 -0.45454357 0.042701559 -396.82697 0 259800 -396.82697 -396.82697 -0.82924741 -0.3596651 -0.66677631 -1.4613008 -396.82697 0 259900 -396.82697 -396.82697 0.018526121 0.011458014 0.007198051 0.036922297 -396.82697 0 260000 -396.82697 -396.82697 0.00085093583 0.00047298918 0.0012574386 0.00082237973 -396.82697 0 260100 -396.82697 -396.82697 5.2246115e-05 5.9274021e-05 4.5982557e-05 5.1481767e-05 -396.82697 0 260200 -396.82697 -396.82697 -4.9069658e-08 4.4379531e-07 4.0411079e-07 -9.9511508e-07 -396.82697 0 260300 -396.82697 -396.82697 -4.6978472e-09 -9.1258569e-09 4.4314187e-10 -5.4108267e-09 -396.82697 0 260317 -396.82697 -396.82697 6.2103605e-09 1.1211755e-08 1.9939058e-09 5.4254206e-09 -396.82697 0 Loop time of 1.6517 on 1 procs for 866 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 = -396.826823572 -396.826969154 -396.826969154 Force two-norm initial, final = 0.472748 1.19431e-11 Force max component initial, final = 0.421837 9.78743e-12 Final line search alpha, max atom move = 1 9.78743e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4603 | 1.4603 | 1.4603 | 0.0 | 88.41 Neigh | 0.018563 | 0.018563 | 0.018563 | 0.0 | 1.12 Comm | 0.048927 | 0.048927 | 0.048927 | 0.0 | 2.96 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.05 Other | | 0.1229 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 260317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260317 -396.77697 -396.77697 234.46341 132.50066 118.74755 452.14201 -396.77697 0 260400 -396.77769 -396.77769 13.555619 13.152409 22.847829 4.6666183 -396.77769 0 260500 -396.77769 -396.77769 -1.7989971 -6.122185 0.28949118 0.43570256 -396.77769 0 260600 -396.7777 -396.7777 -0.84885154 -3.4854748 0.88841535 0.050504837 -396.7777 0 260700 -396.7777 -396.7777 0.023433837 0.083939769 0.021187979 -0.034826238 -396.7777 0 260800 -396.7777 -396.7777 0.0058314951 0.0029368854 0.037189049 -0.022631449 -396.7777 0 260829 -396.7777 -396.7777 -0.0002048031 0.0009046225 4.6599962e-06 -0.0015236918 -396.7777 0 Loop time of 0.958568 on 1 procs for 512 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.776965757 -396.777696327 -396.777696327 Force two-norm initial, final = 0.433873 2.10183e-06 Force max component initial, final = 0.394576 1.32969e-06 Final line search alpha, max atom move = 1 1.32969e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81134 | 0.81134 | 0.81134 | 0.0 | 84.64 Neigh | 0.040225 | 0.040225 | 0.040225 | 0.0 | 4.20 Comm | 0.015427 | 0.015427 | 0.015427 | 0.0 | 1.61 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.06 Other | | 0.09092 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 260829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260829 -396.73943 -396.73943 -62.580572 -463.42429 219.96586 55.716717 -396.73943 0 260900 -396.73954 -396.73954 -0.77650819 0.61159557 -0.8112863 -2.1298339 -396.73954 0 261000 -396.73954 -396.73954 -0.99690325 -1.3269652 -1.417714 -0.24603055 -396.73954 0 261100 -396.73954 -396.73954 -0.19135549 -0.55110861 0.35593706 -0.37889491 -396.73954 0 261200 -396.73954 -396.73954 -0.3719316 -0.48811661 -0.22564968 -0.40202852 -396.73954 0 261300 -396.73954 -396.73954 0.00040569458 -0.001937727 -0.0010347941 0.0041896048 -396.73954 0 261400 -396.73954 -396.73954 5.1631902e-06 -5.0610462e-05 -2.6206332e-05 9.2306364e-05 -396.73954 0 261500 -396.73954 -396.73954 2.9158267e-07 -4.8949111e-07 -9.8660046e-07 2.3508396e-06 -396.73954 0 261600 -396.73954 -396.73954 -5.7352117e-09 3.5238137e-08 -1.8008676e-08 -3.4435097e-08 -396.73954 0 261623 -396.73954 -396.73954 6.7244521e-09 -5.6119861e-09 -3.0933548e-09 2.8878697e-08 -396.73954 0 Loop time of 1.54441 on 1 procs for 794 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.73942796 -396.739543769 -396.739543769 Force two-norm initial, final = 0.450938 2.84522e-11 Force max component initial, final = 0.40449 2.52037e-11 Final line search alpha, max atom move = 1 2.52037e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4018 | 1.4018 | 1.4018 | 0.0 | 90.77 Neigh | 0.0045843 | 0.0045843 | 0.0045843 | 0.0 | 0.30 Comm | 0.039358 | 0.039358 | 0.039358 | 0.0 | 2.55 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.05 Other | | 0.09764 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 261623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261623 -396.68075 -396.68075 56.964194 -362.26285 249.26479 283.89064 -396.68075 0 261700 -396.68104 -396.68104 -14.065144 -5.288194 -7.7232821 -29.183957 -396.68104 0 261800 -396.68104 -396.68104 0.39438548 -0.67523547 1.1403395 0.71805241 -396.68104 0 261900 -396.68104 -396.68104 -2.9157882 -3.5296224 -2.7574184 -2.4603237 -396.68104 0 262000 -396.68104 -396.68104 0.021806824 -0.59135242 -0.056827999 0.71360089 -396.68104 0 262056 -396.68104 -396.68104 0.0028287652 0.0021708811 0.0077575507 -0.0014421362 -396.68104 0 Loop time of 0.846943 on 1 procs for 433 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.680747561 -396.681043063 -396.681043063 Force two-norm initial, final = 0.459291 9.70127e-06 Force max component initial, final = 0.31618 6.76972e-06 Final line search alpha, max atom move = 1 6.76972e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6686 | 0.6686 | 0.6686 | 0.0 | 78.94 Neigh | 0.020983 | 0.020983 | 0.020983 | 0.0 | 2.48 Comm | 0.049285 | 0.049285 | 0.049285 | 0.0 | 5.82 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.05 Other | | 0.1075 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 262056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262056 -396.61052 -396.61052 215.19741 -207.09832 254.42524 598.2653 -396.61052 0 262100 -396.61183 -396.61183 -1.1106274 1.6677991 2.0461351 -7.0458165 -396.61183 0 262200 -396.6119 -396.6119 -2.9500675 -0.40436722 -1.3905575 -7.0552779 -396.6119 0 262300 -396.6119 -396.6119 -2.3271774 -4.8492867 1.6329612 -3.7652065 -396.6119 0 262400 -396.6119 -396.6119 -2.6833861 -1.646727 0.064945662 -6.4683769 -396.6119 0 262500 -396.6119 -396.6119 0.0030504372 -0.059338495 0.036747532 0.031742275 -396.6119 0 262572 -396.6119 -396.6119 0.00015179428 0.0021845412 0.00035238933 -0.0020815477 -396.6119 0 Loop time of 0.72822 on 1 procs for 516 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 = -396.610521125 -396.611899833 -396.611899833 Force two-norm initial, final = 0.609285 2.80277e-06 Force max component initial, final = 0.52218 1.90739e-06 Final line search alpha, max atom move = 1 1.90739e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62045 | 0.62045 | 0.62045 | 0.0 | 85.20 Neigh | 0.02712 | 0.02712 | 0.02712 | 0.0 | 3.72 Comm | 0.01702 | 0.01702 | 0.01702 | 0.0 | 2.34 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.08 Other | | 0.06291 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262572 -396.54262 -396.54262 254.97221 -157.23918 225.09389 697.06192 -396.54262 0 262600 -396.54446 -396.54446 -4.9425843 -0.80832053 5.193983 -19.213415 -396.54446 0 262700 -396.54457 -396.54457 -3.2771689 -3.6782929 -2.0869491 -4.0662648 -396.54457 0 262800 -396.54457 -396.54457 0.93909004 0.84382627 2.3553394 -0.38189552 -396.54457 0 262900 -396.54457 -396.54457 -0.86192868 -0.23844754 -1.5229611 -0.82437739 -396.54457 0 263000 -396.54457 -396.54457 -0.0067611154 -0.0074361873 -0.0083101961 -0.0045369626 -396.54457 0 263100 -396.54457 -396.54457 -1.149521e-07 -5.7130062e-06 4.5563888e-06 8.1176107e-07 -396.54457 0 263200 -396.54457 -396.54457 6.9724124e-09 -1.9137953e-09 8.2275371e-09 1.4603495e-08 -396.54457 0 263258 -396.54457 -396.54457 -5.7297737e-09 -3.9022978e-09 -1.1380743e-08 -1.9062802e-09 -396.54457 0 Loop time of 1.35411 on 1 procs for 686 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 = -396.542623267 -396.544571351 -396.544571351 Force two-norm initial, final = 0.672355 1.24258e-11 Force max component initial, final = 0.608508 9.93646e-12 Final line search alpha, max atom move = 1 9.93646e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1539 | 1.1539 | 1.1539 | 0.0 | 85.21 Neigh | 0.043732 | 0.043732 | 0.043732 | 0.0 | 3.23 Comm | 0.023671 | 0.023671 | 0.023671 | 0.0 | 1.75 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.06 Other | | 0.1319 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 54 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 : 263258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263258 -396.48348 -396.48348 193.15877 -195.26145 187.10156 587.63621 -396.48348 0 263300 -396.4848 -396.4848 12.337173 1.2409743 18.163666 17.606879 -396.4848 0 263400 -396.48487 -396.48487 -1.9906175 -5.382832 -2.2053082 1.6162877 -396.48487 0 263500 -396.48488 -396.48488 -0.46154736 -2.2235097 0.14974721 0.68912041 -396.48488 0 263600 -396.48488 -396.48488 -0.27954109 -0.51822007 -0.029502455 -0.29090073 -396.48488 0 263700 -396.48488 -396.48488 -0.00050076705 0.0017497001 -0.0019357727 -0.0013162286 -396.48488 0 263800 -396.48488 -396.48488 -2.1955724e-06 -5.1667769e-05 -5.3123047e-06 5.0393357e-05 -396.48488 0 263900 -396.48488 -396.48488 -1.1275805e-08 4.2484271e-08 -8.926831e-08 1.2956623e-08 -396.48488 0 263991 -396.48488 -396.48488 8.4544762e-09 1.5416758e-09 8.8075318e-09 1.5014221e-08 -396.48488 0 Loop time of 1.57862 on 1 procs for 733 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.483483101 -396.484876861 -396.484876861 Force two-norm initial, final = 0.579641 1.59111e-11 Force max component initial, final = 0.513083 1.31079e-11 Final line search alpha, max atom move = 1 1.31079e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2708 | 1.2708 | 1.2708 | 0.0 | 80.50 Neigh | 0.099272 | 0.099272 | 0.099272 | 0.0 | 6.29 Comm | 0.038719 | 0.038719 | 0.038719 | 0.0 | 2.45 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.05 Other | | 0.1689 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263991 -396.43467 -396.43467 80.432552 -304.79563 136.19797 409.89532 -396.43467 0 264000 -396.43517 -396.43517 -85.818909 -114.85936 69.783911 -212.38128 -396.43517 0 264100 -396.43536 -396.43536 2.2093581 -0.016771619 2.0046505 4.6401954 -396.43536 0 264200 -396.43536 -396.43536 0.66216861 0.4911341 1.5012724 -0.005900691 -396.43536 0 264300 -396.43536 -396.43536 0.63972516 -0.5126323 0.7321005 1.6997073 -396.43536 0 264400 -396.43536 -396.43536 -0.2409802 -0.14891387 -0.098054751 -0.47597197 -396.43536 0 264457 -396.43536 -396.43536 0.066912254 0.058687605 0.23632283 -0.094273674 -396.43536 0 Loop time of 1.02432 on 1 procs for 466 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.434666319 -396.435364254 -396.435364254 Force two-norm initial, final = 0.470253 0.000274009 Force max component initial, final = 0.357946 0.000206373 Final line search alpha, max atom move = 1 0.000206373 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86713 | 0.86713 | 0.86713 | 0.0 | 84.65 Neigh | 0.057131 | 0.057131 | 0.057131 | 0.0 | 5.58 Comm | 0.014795 | 0.014795 | 0.014795 | 0.0 | 1.44 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.05 Other | | 0.08466 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264457 -396.39808 -396.39808 0.73903266 -301.0087 76.732599 226.4932 -396.39808 0 264500 -396.39831 -396.39831 2.8500284 2.9702392 7.2658416 -1.6859955 -396.39831 0 264600 -396.39832 -396.39832 -2.2489877 -3.640499 -2.5334288 -0.57303542 -396.39832 0 264700 -396.39832 -396.39832 -0.97592628 -0.60111858 0.93113741 -3.2577977 -396.39832 0 264800 -396.39832 -396.39832 0.42708966 -0.60175388 0.617405 1.2656179 -396.39832 0 264900 -396.39832 -396.39832 -0.17201092 -0.16139817 -0.045862626 -0.30877195 -396.39832 0 265000 -396.39832 -396.39832 -0.011320222 -0.033498274 -0.03035248 0.029890087 -396.39832 0 265100 -396.39832 -396.39832 -0.029489707 -0.018331232 -0.029746548 -0.040391341 -396.39832 0 265200 -396.39832 -396.39832 4.3088216e-07 -1.3756067e-05 3.4280087e-06 1.1620705e-05 -396.39832 0 265300 -396.39832 -396.39832 -2.5608866e-10 -5.7490305e-09 1.0917917e-08 -5.9371521e-09 -396.39832 0 265396 -396.39832 -396.39832 -3.4237351e-09 -1.7862121e-08 6.5813537e-10 6.9327799e-09 -396.39832 0 Loop time of 1.57827 on 1 procs for 939 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 = -396.398076126 -396.398319819 -396.398319819 Force two-norm initial, final = 0.339595 1.70027e-11 Force max component initial, final = 0.262878 1.56024e-11 Final line search alpha, max atom move = 1 1.56024e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3917 | 1.3917 | 1.3917 | 0.0 | 88.18 Neigh | 0.016376 | 0.016376 | 0.016376 | 0.0 | 1.04 Comm | 0.029641 | 0.029641 | 0.029641 | 0.0 | 1.88 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.07 Other | | 0.1393 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 265396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265396 -396.37715 -396.37715 -35.67216 -178.06921 13.848263 57.204467 -396.37715 0 265400 -396.37716 -396.37716 11.558319 -47.77082 0.3108638 82.134914 -396.37716 0 265500 -396.37719 -396.37719 2.1214739 2.8605159 2.4080236 1.0958821 -396.37719 0 265600 -396.37719 -396.37719 0.15439131 0.38228554 -0.072323009 0.1532114 -396.37719 0 265700 -396.37719 -396.37719 0.022051661 0.058818446 0.026275673 -0.018939136 -396.37719 0 265800 -396.37719 -396.37719 -0.0049264984 -0.0074165483 -0.0020248715 -0.0053380754 -396.37719 0 265900 -396.37719 -396.37719 3.397049e-08 1.1057923e-07 1.880026e-07 -1.9667036e-07 -396.37719 0 266000 -396.37719 -396.37719 -1.9977877e-09 -5.1145903e-09 -2.6690895e-09 1.7903167e-09 -396.37719 0 266072 -396.37719 -396.37719 9.3156332e-10 2.0976401e-09 -1.1937574e-09 1.8908073e-09 -396.37719 0 Loop time of 0.823123 on 1 procs for 676 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.377148316 -396.37718541 -396.37718541 Force two-norm initial, final = 0.164863 3.78325e-12 Force max component initial, final = 0.155513 1.83208e-12 Final line search alpha, max atom move = 1 1.83208e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72781 | 0.72781 | 0.72781 | 0.0 | 88.42 Neigh | 0.0071003 | 0.0071003 | 0.0071003 | 0.0 | 0.86 Comm | 0.020056 | 0.020056 | 0.020056 | 0.0 | 2.44 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.09 Other | | 0.0673 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 266072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266072 -396.37432 -396.37432 -51.906067 -12.689271 -47.861073 -95.167858 -396.37432 0 266100 -396.37436 -396.37436 -13.313227 -14.25406 -7.0100275 -18.675592 -396.37436 0 266200 -396.37436 -396.37436 0.21179652 -0.43257011 1.4646024 -0.39664275 -396.37436 0 266300 -396.37436 -396.37436 0.053219862 -0.0064724794 0.19331247 -0.027180403 -396.37436 0 266400 -396.37436 -396.37436 0.015133402 0.02537363 0.014570666 0.0054559115 -396.37436 0 266500 -396.37436 -396.37436 -7.4353766e-06 2.6310458e-06 -1.6065636e-05 -8.8715402e-06 -396.37436 0 266600 -396.37436 -396.37436 -7.0316816e-09 -8.5638813e-09 -3.2705472e-10 -1.2204109e-08 -396.37436 0 266671 -396.37436 -396.37436 -5.4421247e-09 -1.1324386e-08 -7.4905944e-09 2.4886064e-09 -396.37436 0 Loop time of 0.759956 on 1 procs for 599 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.374324587 -396.374364223 -396.374364223 Force two-norm initial, final = 0.0956967 1.31246e-11 Force max component initial, final = 0.0831111 9.88929e-12 Final line search alpha, max atom move = 1 9.88929e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66381 | 0.66381 | 0.66381 | 0.0 | 87.35 Neigh | 0.0032659 | 0.0032659 | 0.0032659 | 0.0 | 0.43 Comm | 0.016911 | 0.016911 | 0.016911 | 0.0 | 2.23 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.08 Other | | 0.07522 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266671 -396.38975 -396.38975 -67.397651 137.83569 -106.35221 -233.67643 -396.38975 0 266700 -396.38995 -396.38995 16.212962 7.0327807 28.051521 13.554583 -396.38995 0 266800 -396.38999 -396.38999 -2.3485454 -1.2747411 -4.2435182 -1.527377 -396.38999 0 266900 -396.38999 -396.38999 -0.27797217 -0.44835259 -0.40911406 0.023550118 -396.38999 0 267000 -396.38999 -396.38999 0.0071521679 0.042956114 -0.069756558 0.048256948 -396.38999 0 267100 -396.38999 -396.38999 -7.554183e-06 -1.5908491e-05 -1.8438185e-05 1.1684127e-05 -396.38999 0 267200 -396.38999 -396.38999 -2.868342e-08 -2.7725098e-07 -4.210179e-08 2.3330251e-07 -396.38999 0 267286 -396.38999 -396.38999 -5.1062027e-09 -1.7267391e-08 -1.1015537e-08 1.296432e-08 -396.38999 0 Loop time of 0.664047 on 1 procs for 615 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.389754586 -396.389987693 -396.389987693 Force two-norm initial, final = 0.259109 2.14104e-11 Force max component initial, final = 0.204064 1.50768e-11 Final line search alpha, max atom move = 1 1.50768e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56581 | 0.56581 | 0.56581 | 0.0 | 85.21 Neigh | 0.020998 | 0.020998 | 0.020998 | 0.0 | 3.16 Comm | 0.01872 | 0.01872 | 0.01872 | 0.0 | 2.82 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.10 Other | | 0.05771 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267286 -396.42189 -396.42189 -112.94433 195.7582 -160.62703 -373.96417 -396.42189 0 267300 -396.42241 -396.42241 -8.8058362 -31.000609 -10.793088 15.376188 -396.42241 0 267400 -396.42253 -396.42253 3.188474 0.27502371 4.2650138 5.0253845 -396.42253 0 267500 -396.42254 -396.42254 -1.3758883 -1.1084619 -3.6940831 0.67488015 -396.42254 0 267600 -396.42254 -396.42254 -0.89888217 -0.72425622 -1.2748 -0.69759028 -396.42254 0 267700 -396.42254 -396.42254 -0.035240164 -0.14751597 -0.083808167 0.12560364 -396.42254 0 267800 -396.42254 -396.42254 -0.043543269 -0.12786418 -0.051606953 0.048841329 -396.42254 0 267876 -396.42254 -396.42254 -0.015026504 -0.015836049 -0.023467448 -0.0057760154 -396.42254 0 Loop time of 0.940534 on 1 procs for 590 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 = -396.421891808 -396.422535976 -396.422535976 Force two-norm initial, final = 0.402861 2.72863e-05 Force max component initial, final = 0.326552 2.0491e-05 Final line search alpha, max atom move = 1 2.0491e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79448 | 0.79448 | 0.79448 | 0.0 | 84.47 Neigh | 0.041401 | 0.041401 | 0.041401 | 0.0 | 4.40 Comm | 0.034227 | 0.034227 | 0.034227 | 0.0 | 3.64 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.07 Other | | 0.06965 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267876 -396.46947 -396.46947 -194.69516 139.65624 -208.28041 -515.4613 -396.46947 0 267900 -396.47062 -396.47062 20.439624 16.105562 13.533263 31.680048 -396.47062 0 268000 -396.47077 -396.47077 1.094161 3.5097528 -0.4161693 0.18889953 -396.47077 0 268100 -396.47077 -396.47077 0.30678767 2.1657168 -0.77402153 -0.47133228 -396.47077 0 268200 -396.47077 -396.47077 -0.071394775 1.1448613 -0.46677539 -0.89227027 -396.47077 0 268300 -396.47077 -396.47077 0.027125194 0.033118936 0.023369824 0.024886821 -396.47077 0 268305 -396.47077 -396.47077 -0.019827412 0.0078300382 -0.020401254 -0.046911019 -396.47077 0 Loop time of 0.665717 on 1 procs for 429 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.46947295 -396.470768551 -396.470768551 Force two-norm initial, final = 0.514349 5.0367e-05 Force max component initial, final = 0.450058 4.09615e-05 Final line search alpha, max atom move = 1 4.09615e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51582 | 0.51582 | 0.51582 | 0.0 | 77.48 Neigh | 0.022229 | 0.022229 | 0.022229 | 0.0 | 3.34 Comm | 0.013724 | 0.013724 | 0.013724 | 0.0 | 2.06 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.07 Other | | 0.1134 | | | 17.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268305 -396.53052 -396.53052 -230.15752 150.43116 -245.75737 -595.14635 -396.53052 0 268400 -396.53231 -396.53231 -34.144659 -16.079607 -57.048808 -29.305562 -396.53231 0 268500 -396.53232 -396.53232 4.2259946 2.4078796 6.542898 3.7272063 -396.53232 0 268600 -396.53233 -396.53233 0.0061666202 -0.0022130365 -0.001056118 0.021769015 -396.53233 0 268700 -396.53233 -396.53233 0.0010540629 0.0014789006 0.0014234867 0.00025980155 -396.53233 0 268800 -396.53233 -396.53233 9.8712594e-08 -7.8867126e-07 7.1967478e-07 3.6513426e-07 -396.53233 0 268900 -396.53233 -396.53233 2.1506473e-08 -2.4179582e-08 -1.9711465e-08 1.0841047e-07 -396.53233 0 268938 -396.53233 -396.53233 -9.3780279e-09 -2.6242433e-08 -1.3152294e-08 1.1260643e-08 -396.53233 0 Loop time of 1.05639 on 1 procs for 633 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.53051838 -396.532325098 -396.532325098 Force two-norm initial, final = 0.59441 3.41326e-11 Force max component initial, final = 0.519532 2.28998e-11 Final line search alpha, max atom move = 1 2.28998e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87049 | 0.87049 | 0.87049 | 0.0 | 82.40 Neigh | 0.073957 | 0.073957 | 0.073957 | 0.0 | 7.00 Comm | 0.034774 | 0.034774 | 0.034774 | 0.0 | 3.29 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.06 Other | | 0.07639 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268938 -396.59933 -396.59933 -184.13418 237.17407 -282.09895 -507.47766 -396.59933 0 269000 -396.6006 -396.6006 9.8559235 22.551992 3.5431288 3.4726497 -396.6006 0 269100 -396.60064 -396.60064 -0.15357237 -0.89694531 0.25988847 0.17633972 -396.60064 0 269200 -396.60064 -396.60064 0.54032604 0.89585513 0.80710043 -0.081977445 -396.60064 0 269300 -396.60064 -396.60064 -0.025003095 -0.21185822 0.040938355 0.095910586 -396.60064 0 269400 -396.60064 -396.60064 -0.0083288454 -0.012855356 -0.0018006406 -0.01033054 -396.60064 0 269444 -396.60064 -396.60064 -1.8464136e-07 -0.00032724496 0.0002815084 4.5182632e-05 -396.60064 0 Loop time of 0.892405 on 1 procs for 506 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.599329817 -396.600642803 -396.600642803 Force two-norm initial, final = 0.56149 3.79892e-07 Force max component initial, final = 0.442901 2.85491e-07 Final line search alpha, max atom move = 1 2.85491e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.789 | 0.789 | 0.789 | 0.0 | 88.41 Neigh | 0.029336 | 0.029336 | 0.029336 | 0.0 | 3.29 Comm | 0.015101 | 0.015101 | 0.015101 | 0.0 | 1.69 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.06 Other | | 0.05834 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269444 -396.66169 -396.66169 -4.2389867 446.88053 -291.58696 -168.01053 -396.66169 0 269500 -396.66193 -396.66193 0.76324835 0.59181985 1.505666 0.19225917 -396.66193 0 269600 -396.66193 -396.66193 -0.88990344 -0.99183285 -0.46875281 -1.2091247 -396.66193 0 269700 -396.66193 -396.66193 -0.033519004 -0.019308557 -0.0055072059 -0.075741249 -396.66193 0 269800 -396.66193 -396.66193 -0.00087445736 -0.058148119 0.062438441 -0.0069136939 -396.66193 0 269881 -396.66193 -396.66193 1.9936669e-05 -6.7679824e-05 -2.9438176e-05 0.00015692801 -396.66193 0 Loop time of 0.87429 on 1 procs for 437 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 = -396.661689028 -396.661931977 -396.661931977 Force two-norm initial, final = 0.489956 1.53747e-07 Force max component initial, final = 0.389951 1.36948e-07 Final line search alpha, max atom move = 1 1.36948e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73299 | 0.73299 | 0.73299 | 0.0 | 83.84 Neigh | 0.011637 | 0.011637 | 0.011637 | 0.0 | 1.33 Comm | 0.031702 | 0.031702 | 0.031702 | 0.0 | 3.63 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.05 Other | | 0.09746 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 269881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269881 -396.70461 -396.70461 117.96123 566.60749 -265.1859 52.462101 -396.70461 0 269900 -396.70477 -396.70477 6.1182147 2.9352006 12.246482 3.1729611 -396.70477 0 270000 -396.70477 -396.70477 -0.76539634 -3.6052557 0.29364246 1.0154242 -396.70477 0 270100 -396.70478 -396.70478 -0.36697576 0.13080288 -1.7036397 0.47190955 -396.70478 0 270200 -396.70478 -396.70478 -0.37436921 -0.6711501 -0.8603513 0.40839377 -396.70478 0 270300 -396.70478 -396.70478 -0.0063526438 0.043788585 -0.029808625 -0.033037891 -396.70478 0 270400 -396.70478 -396.70478 -0.00029772823 -0.00037193703 -0.00046452869 -5.6718972e-05 -396.70478 0 270500 -396.70478 -396.70478 7.2357157e-08 -4.2607809e-07 -1.3942095e-07 7.8257052e-07 -396.70478 0 270592 -396.70478 -396.70478 -6.2241759e-09 -2.7875884e-09 -9.4848471e-09 -6.4000924e-09 -396.70478 0 Loop time of 1.34691 on 1 procs for 711 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.704614186 -396.704775702 -396.704775702 Force two-norm initial, final = 0.548357 1.27134e-11 Force max component initial, final = 0.49442 8.27943e-12 Final line search alpha, max atom move = 1 8.27943e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1882 | 1.1882 | 1.1882 | 0.0 | 88.22 Neigh | 0.006171 | 0.006171 | 0.006171 | 0.0 | 0.46 Comm | 0.066772 | 0.066772 | 0.066772 | 0.0 | 4.96 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.05 Other | | 0.08495 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270592 -396.72562 -396.72562 161.36791 576.5035 -239.59084 147.19107 -396.72562 0 270600 -396.72583 -396.72583 -13.417663 -15.95075 -7.8955648 -16.406674 -396.72583 0 270700 -396.72587 -396.72587 0.66279214 0.73943154 0.57764084 0.67130404 -396.72587 0 270800 -396.72587 -396.72587 2.3349359 1.5894802 3.2810313 2.1342963 -396.72587 0 270900 -396.72587 -396.72587 0.93532674 1.4092116 -0.59796338 1.994732 -396.72587 0 271000 -396.72587 -396.72587 0.031541026 0.2216815 0.043249245 -0.17030767 -396.72587 0 271100 -396.72587 -396.72587 -0.012276387 -0.012138194 -0.01356396 -0.011127005 -396.72587 0 271200 -396.72587 -396.72587 0.00042280113 -0.0021439862 0.0016506263 0.0017617633 -396.72587 0 271300 -396.72587 -396.72587 2.8210676e-05 0.0011048086 -0.0020695687 0.0010493922 -396.72587 0 271400 -396.72587 -396.72587 -1.3935004e-06 -1.3462635e-06 -9.7368613e-07 -1.8605516e-06 -396.72587 0 271500 -396.72587 -396.72587 -1.7494955e-08 -2.6287202e-08 -1.4244548e-08 -1.1953113e-08 -396.72587 0 271501 -396.72587 -396.72587 4.1472842e-09 -1.5658562e-08 4.2660283e-09 2.3834387e-08 -396.72587 0 Loop time of 1.52 on 1 procs for 909 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.725619997 -396.725867071 -396.725867071 Force two-norm initial, final = 0.56118 2.53291e-11 Force max component initial, final = 0.503098 2.08014e-11 Final line search alpha, max atom move = 1 2.08014e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3536 | 1.3536 | 1.3536 | 0.0 | 89.05 Neigh | 0.014619 | 0.014619 | 0.014619 | 0.0 | 0.96 Comm | 0.032881 | 0.032881 | 0.032881 | 0.0 | 2.16 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.07 Other | | 0.1177 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271501 -396.72519 -396.72519 151.10482 505.71739 -247.56639 195.16347 -396.72519 0 271600 -396.72548 -396.72548 -1.1911812 2.6456256 -4.7557627 -1.4634065 -396.72548 0 271700 -396.72548 -396.72548 -1.5161801 -2.4027128 -1.7110396 -0.43478787 -396.72548 0 271800 -396.72548 -396.72548 0.012722671 0.66955286 0.0046154686 -0.63600031 -396.72548 0 271900 -396.72548 -396.72548 0.024052977 -0.076069734 0.033523713 0.11470495 -396.72548 0 272000 -396.72548 -396.72548 -0.0098257051 -0.0047898313 -0.011997763 -0.012689521 -396.72548 0 272100 -396.72548 -396.72548 0.00014887682 0.00023335899 0.00026419043 -5.091896e-05 -396.72548 0 272200 -396.72548 -396.72548 -7.8766271e-06 3.4122708e-05 -6.8188703e-05 1.0436114e-05 -396.72548 0 272300 -396.72548 -396.72548 -1.5740888e-07 -3.5189532e-07 -7.1480708e-08 -4.8850612e-08 -396.72548 0 272319 -396.72548 -396.72548 1.9879278e-08 9.0160865e-09 3.6452426e-08 1.4169321e-08 -396.72548 0 Loop time of 1.61008 on 1 procs for 818 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.725189409 -396.725484362 -396.725484362 Force two-norm initial, final = 0.521978 4.2398e-11 Force max component initial, final = 0.44138 3.18274e-11 Final line search alpha, max atom move = 1 3.18274e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3862 | 1.3862 | 1.3862 | 0.0 | 86.09 Neigh | 0.02509 | 0.02509 | 0.02509 | 0.0 | 1.56 Comm | 0.033664 | 0.033664 | 0.033664 | 0.0 | 2.09 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.05 Other | | 0.1642 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 272319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272319 -396.70346 -396.70346 116.74211 373.82165 -274.83051 251.23518 -396.70346 0 272400 -396.70384 -396.70384 7.8118123 18.549766 4.6398878 0.24578347 -396.70384 0 272500 -396.70384 -396.70384 -0.0086871863 -0.39057149 -0.46583429 0.83034422 -396.70384 0 272600 -396.70384 -396.70384 0.00077145754 -0.0034800369 -0.0017518356 0.0075462452 -396.70384 0 272700 -396.70384 -396.70384 0.00038788036 0.00039324038 0.00038800639 0.00038239431 -396.70384 0 272800 -396.70384 -396.70384 -4.3727421e-09 2.4086557e-08 4.0244436e-08 -7.7449219e-08 -396.70384 0 272870 -396.70384 -396.70384 3.1904845e-09 2.9422967e-09 3.2952778e-09 3.333879e-09 -396.70384 0 Loop time of 1.1028 on 1 procs for 551 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.703457471 -396.703836603 -396.703836603 Force two-norm initial, final = 0.463556 5.03473e-12 Force max component initial, final = 0.326306 2.91005e-12 Final line search alpha, max atom move = 1 2.91005e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99534 | 0.99534 | 0.99534 | 0.0 | 90.26 Neigh | 0.024518 | 0.024518 | 0.024518 | 0.0 | 2.22 Comm | 0.015507 | 0.015507 | 0.015507 | 0.0 | 1.41 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.05 Other | | 0.06677 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272870 -396.65992 -396.65992 95.678754 232.38775 -271.49298 326.1415 -396.65992 0 272900 -396.6604 -396.6604 -7.8457238 6.4241618 -8.6873045 -21.274029 -396.6604 0 273000 -396.66044 -396.66044 1.0765021 -2.0243674 1.71249 3.5413838 -396.66044 0 273100 -396.66044 -396.66044 0.65803119 -0.31015078 2.2527749 0.031469488 -396.66044 0 273200 -396.66044 -396.66044 0.3054168 0.40513237 0.56156595 -0.050447907 -396.66044 0 273300 -396.66044 -396.66044 -0.0037602259 -0.0029674777 -0.0045786314 -0.0037345685 -396.66044 0 273400 -396.66044 -396.66044 -0.00029867594 -0.00025475017 -0.00012184544 -0.00051943222 -396.66044 0 273500 -396.66044 -396.66044 -4.1189399e-07 -4.1726752e-07 -4.5175548e-07 -3.6665896e-07 -396.66044 0 273600 -396.66044 -396.66044 -1.3114131e-09 -1.8327781e-08 -4.4832142e-08 5.9225683e-08 -396.66044 0 273700 -396.66044 -396.66044 6.9121615e-10 2.3990345e-09 -1.18568e-09 8.6029401e-10 -396.66044 0 273715 -396.66044 -396.66044 -3.8887807e-09 -5.4822332e-09 1.8713093e-09 -8.0554182e-09 -396.66044 0 Loop time of 1.4055 on 1 procs for 845 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 = -396.659917988 -396.660440563 -396.660440563 Force two-norm initial, final = 0.42771 8.69638e-12 Force max component initial, final = 0.28472 7.03172e-12 Final line search alpha, max atom move = 1 7.03172e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2026 | 1.2026 | 1.2026 | 0.0 | 85.56 Neigh | 0.031329 | 0.031329 | 0.031329 | 0.0 | 2.23 Comm | 0.033318 | 0.033318 | 0.033318 | 0.0 | 2.37 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.06 Other | | 0.1373 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273715 -396.59404 -396.59404 76.325119 87.240021 -241.02067 382.75601 -396.59404 0 273800 -396.59463 -396.59463 6.8032445 22.213195 4.8003176 -6.603779 -396.59463 0 273900 -396.59464 -396.59464 1.9133237 -0.63963042 6.3130955 0.066506002 -396.59464 0 274000 -396.59465 -396.59465 0.080731785 0.46640946 -0.18351383 -0.040700268 -396.59465 0 274100 -396.59465 -396.59465 -0.19871132 -0.094707526 -0.31507244 -0.18635399 -396.59465 0 274171 -396.59465 -396.59465 0.0059219814 -0.005101369 -0.00020216302 0.023069476 -396.59465 0 Loop time of 0.889225 on 1 procs for 456 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.594037114 -396.594646762 -396.594646762 Force two-norm initial, final = 0.40982 2.08484e-05 Force max component initial, final = 0.334178 2.01389e-05 Final line search alpha, max atom move = 1 2.01389e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72892 | 0.72892 | 0.72892 | 0.0 | 81.97 Neigh | 0.034372 | 0.034372 | 0.034372 | 0.0 | 3.87 Comm | 0.030099 | 0.030099 | 0.030099 | 0.0 | 3.38 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.05 Other | | 0.09532 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274171 -396.50546 -396.50546 50.77751 -68.183707 -199.44517 419.96141 -396.50546 0 274200 -396.5061 -396.5061 -43.480747 -5.7603435 -29.614904 -95.066994 -396.5061 0 274300 -396.50616 -396.50616 -0.29749433 -0.38705053 -0.16116077 -0.3442717 -396.50616 0 274400 -396.50616 -396.50616 -0.19887412 -0.0075243174 -0.28384047 -0.30525756 -396.50616 0 274500 -396.50616 -396.50616 -0.14753099 -0.21542139 -0.17229181 -0.054879761 -396.50616 0 274600 -396.50616 -396.50616 0.0001125609 -0.0010412231 -0.0020937833 0.0034726891 -396.50616 0 274684 -396.50616 -396.50616 -0.0026146214 0.0034523994 -0.0062424124 -0.0050538513 -396.50616 0 Loop time of 1.06181 on 1 procs for 513 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.505464828 -396.506155218 -396.506155218 Force two-norm initial, final = 0.419825 7.66648e-06 Force max component initial, final = 0.366691 5.45149e-06 Final line search alpha, max atom move = 1 5.45149e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92337 | 0.92337 | 0.92337 | 0.0 | 86.96 Neigh | 0.047043 | 0.047043 | 0.047043 | 0.0 | 4.43 Comm | 0.045934 | 0.045934 | 0.045934 | 0.0 | 4.33 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.06 Other | | 0.04472 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 274684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274684 -396.39568 -396.39568 51.637604 -200.3242 -148.76602 504.00302 -396.39568 0 274700 -396.39667 -396.39667 -12.5043 -4.7630221 -7.5040686 -25.24581 -396.39667 0 274800 -396.39681 -396.39681 -1.5118687 -4.3708659 0.34599851 -0.5107386 -396.39681 0 274900 -396.39682 -396.39682 3.3685653 2.3937971 4.1530312 3.5588677 -396.39682 0 275000 -396.39682 -396.39682 -0.39191092 -1.0883933 -1.2499924 1.1626529 -396.39682 0 275100 -396.39682 -396.39682 0.23657152 0.30092182 0.12822697 0.28056576 -396.39682 0 275200 -396.39682 -396.39682 0.0006522739 0.0069896514 0.0034644847 -0.0084973144 -396.39682 0 275300 -396.39682 -396.39682 7.7467234e-06 -0.00012417706 0.00010410423 4.3312992e-05 -396.39682 0 275305 -396.39682 -396.39682 -1.2320011e-05 -1.2083407e-05 -1.1392373e-05 -1.3484252e-05 -396.39682 0 Loop time of 1.2974 on 1 procs for 621 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.395679891 -396.396817081 -396.396817081 Force two-norm initial, final = 0.505045 2.32619e-08 Force max component initial, final = 0.440097 1.17721e-08 Final line search alpha, max atom move = 1 1.17721e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0202 | 1.0202 | 1.0202 | 0.0 | 78.63 Neigh | 0.11053 | 0.11053 | 0.11053 | 0.0 | 8.52 Comm | 0.043018 | 0.043018 | 0.043018 | 0.0 | 3.32 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.05 Other | | 0.1229 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275305 -396.27089 -396.27089 93.997828 -291.90383 -95.189519 669.08683 -396.27089 0 275400 -396.2734 -396.2734 -3.3518878 -3.3206577 -9.4697664 2.7347606 -396.2734 0 275500 -396.2734 -396.2734 0.10605872 0.062714193 0.38212648 -0.1266645 -396.2734 0 275600 -396.2734 -396.2734 -0.080545699 0.030740151 0.051507615 -0.32388486 -396.2734 0 275700 -396.2734 -396.2734 -0.0055392117 -0.0039871817 -0.003443987 -0.0091864665 -396.2734 0 275800 -396.2734 -396.2734 -2.4819599e-07 -3.1893206e-07 -2.5464368e-07 -1.7101224e-07 -396.2734 0 275900 -396.2734 -396.2734 6.5906341e-09 1.03177e-08 -6.4176226e-09 1.5871825e-08 -396.2734 0 275910 -396.2734 -396.2734 1.1099136e-08 2.5578195e-08 -2.9299934e-08 3.7019146e-08 -396.2734 0 Loop time of 1.22628 on 1 procs for 605 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.270890113 -396.273400639 -396.273400639 Force two-norm initial, final = 0.666054 5.22827e-11 Force max component initial, final = 0.584288 3.23201e-11 Final line search alpha, max atom move = 1 3.23201e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0197 | 1.0197 | 1.0197 | 0.0 | 83.15 Neigh | 0.044095 | 0.044095 | 0.044095 | 0.0 | 3.60 Comm | 0.029935 | 0.029935 | 0.029935 | 0.0 | 2.44 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.05 Other | | 0.1318 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 61 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275910 -396.1416 -396.1416 99.82493 -371.94332 -59.91151 731.32962 -396.1416 0 276000 -396.14494 -396.14494 5.11021 -0.69856711 0.13162378 15.897573 -396.14494 0 276100 -396.14496 -396.14496 1.712234 -0.6176032 0.63431257 5.1199926 -396.14496 0 276200 -396.14496 -396.14496 0.3005175 -0.83135702 0.44835009 1.2845594 -396.14496 0 276300 -396.14496 -396.14496 0.1497541 0.28347308 0.11797424 0.047814981 -396.14496 0 276400 -396.14496 -396.14496 -0.008627378 -0.0070787852 -0.010046414 -0.0087569349 -396.14496 0 276500 -396.14496 -396.14496 0.00021831141 0.00032223873 -4.7415279e-05 0.00038011079 -396.14496 0 276600 -396.14496 -396.14496 -1.4789882e-05 -1.6432015e-05 -1.2667267e-05 -1.5270363e-05 -396.14496 0 276700 -396.14496 -396.14496 5.8162445e-09 5.4552788e-09 5.8366431e-09 6.1568115e-09 -396.14496 0 276718 -396.14496 -396.14496 9.6967023e-09 1.2676725e-08 5.2996712e-09 1.1113711e-08 -396.14496 0 Loop time of 1.63755 on 1 procs for 808 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.141603607 -396.144963262 -396.144963262 Force two-norm initial, final = 0.746549 1.55809e-11 Force max component initial, final = 0.63873 1.10767e-11 Final line search alpha, max atom move = 1 1.10767e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4343 | 1.4343 | 1.4343 | 0.0 | 87.59 Neigh | 0.03014 | 0.03014 | 0.03014 | 0.0 | 1.84 Comm | 0.071358 | 0.071358 | 0.071358 | 0.0 | 4.36 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.05 Other | | 0.1008 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276718 -396.01382 -396.01382 87.22818 -385.18496 -20.443703 667.3132 -396.01382 0 276800 -396.01687 -396.01687 7.0247539 -0.46728849 13.151673 8.3898776 -396.01687 0 276900 -396.01687 -396.01687 -1.6000182 -1.4222133 0.057067657 -3.4349089 -396.01687 0 277000 -396.01687 -396.01687 0.33518534 0.21613248 2.5091865 -1.7197629 -396.01687 0 277100 -396.01687 -396.01687 0.020142668 -0.11999927 -0.041622278 0.22204955 -396.01687 0 277200 -396.01687 -396.01687 0.0022118974 0.013623474 -0.0001495659 -0.0068382162 -396.01687 0 277300 -396.01687 -396.01687 0.0054521016 0.0029785835 0.0057387568 0.0076389644 -396.01687 0 277400 -396.01687 -396.01687 1.414603e-05 2.4896201e-06 -2.0014141e-05 5.996261e-05 -396.01687 0 277471 -396.01687 -396.01687 -2.574205e-08 -2.8257006e-07 -3.3526942e-07 5.4061333e-07 -396.01687 0 Loop time of 1.56024 on 1 procs for 753 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.013815626 -396.016874954 -396.016874954 Force two-norm initial, final = 0.700657 1.96544e-09 Force max component initial, final = 0.582914 4.72146e-10 Final line search alpha, max atom move = 1 4.72146e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2532 | 1.2532 | 1.2532 | 0.0 | 80.32 Neigh | 0.088945 | 0.088945 | 0.088945 | 0.0 | 5.70 Comm | 0.051059 | 0.051059 | 0.051059 | 0.0 | 3.27 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.05 Other | | 0.166 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277471 -395.89208 -395.89208 108.14591 -325.14295 30.20942 619.37125 -395.89208 0 277500 -395.89472 -395.89472 -12.710587 3.2706834 22.90619 -64.308634 -395.89472 0 277600 -395.89483 -395.89483 -9.0886774 -11.679999 -6.7252445 -8.8607886 -395.89483 0 277700 -395.89485 -395.89485 -6.6690652 -5.0483494 -3.7846389 -11.174207 -395.89485 0 277800 -395.89486 -395.89486 -6.3523336 -8.8001635 -2.6300518 -7.6267853 -395.89486 0 277900 -395.89487 -395.89487 1.4513053 0.50814637 -0.77747833 4.6232478 -395.89487 0 278000 -395.89487 -395.89487 0.54005125 0.91376391 0.39198115 0.3144087 -395.89487 0 278100 -395.89487 -395.89487 0.35624464 0.49534936 -0.02101257 0.59439713 -395.89487 0 278200 -395.89487 -395.89487 0.023951292 0.015800273 0.81791023 -0.76185663 -395.89487 0 278300 -395.89487 -395.89487 0.0027765584 0.0025180843 0.002632613 0.0031789778 -395.89487 0 278302 -395.89487 -395.89487 -0.0037712843 -0.0043383549 -0.0042100505 -0.0027654474 -395.89487 0 Loop time of 1.66377 on 1 procs for 831 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.892077251 -395.894867476 -395.894867476 Force two-norm initial, final = 0.638621 6.28405e-06 Force max component initial, final = 0.541125 3.79192e-06 Final line search alpha, max atom move = 1 3.79192e-06 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.387 | 1.387 | 1.387 | 0.0 | 83.36 Neigh | 0.076613 | 0.076613 | 0.076613 | 0.0 | 4.60 Comm | 0.023463 | 0.023463 | 0.023463 | 0.0 | 1.41 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.05 Other | | 0.1757 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278302 -395.78299 -395.78299 139.83752 -240.9093 78.351522 582.07033 -395.78299 0 278400 -395.78548 -395.78548 0.91573325 -1.80557 5.9966591 -1.4438894 -395.78548 0 278500 -395.78548 -395.78548 0.083500647 -0.021825838 0.2441041 0.028223677 -395.78548 0 278600 -395.78548 -395.78548 0.096329983 0.00030273248 -0.026642036 0.31532925 -395.78548 0 278700 -395.78548 -395.78548 0.031402055 0.044867305 0.015009614 0.034329246 -395.78548 0 278800 -395.78548 -395.78548 -0.00063306348 -0.00033886201 -0.00033382592 -0.0012265025 -395.78548 0 278900 -395.78548 -395.78548 7.0130935e-08 -3.9660574e-07 -1.0848533e-07 7.1548388e-07 -395.78548 0 279000 -395.78548 -395.78548 6.7390467e-09 8.0067643e-09 1.9990959e-08 -7.7805832e-09 -395.78548 0 279024 -395.78548 -395.78548 -7.8915431e-10 8.3981603e-09 1.4065442e-09 -1.2172167e-08 -395.78548 0 Loop time of 1.37866 on 1 procs for 722 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.782989062 -395.785479522 -395.785479522 Force two-norm initial, final = 0.57986 1.37608e-11 Force max component initial, final = 0.508636 1.06357e-11 Final line search alpha, max atom move = 1 1.06357e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1736 | 1.1736 | 1.1736 | 0.0 | 85.13 Neigh | 0.0725 | 0.0725 | 0.0725 | 0.0 | 5.26 Comm | 0.022342 | 0.022342 | 0.022342 | 0.0 | 1.62 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.06 Other | | 0.1093 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279024 -395.69225 -395.69225 152.81513 -191.47134 115.37252 534.54421 -395.69225 0 279100 -395.69427 -395.69427 -6.1749116 -13.924046 -12.144022 7.5433329 -395.69427 0 279200 -395.69428 -395.69428 -1.1087605 -1.6333795 -0.4383707 -1.2545313 -395.69428 0 279300 -395.69428 -395.69428 0.054269929 0.20084104 0.021276851 -0.059308103 -395.69428 0 279400 -395.69428 -395.69428 0.53163797 0.54635179 0.44737206 0.60119006 -395.69428 0 279500 -395.69428 -395.69428 -0.017091185 -0.021031812 -0.019420514 -0.010821229 -395.69428 0 279555 -395.69428 -395.69428 1.038387e-05 8.2749114e-05 -1.8770613e-05 -3.2826891e-05 -395.69428 0 Loop time of 0.920239 on 1 procs for 531 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 = -395.692254634 -395.694281429 -395.694281429 Force two-norm initial, final = 0.527066 2.781e-07 Force max component initial, final = 0.467216 7.23554e-08 Final line search alpha, max atom move = 1 7.23554e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79706 | 0.79706 | 0.79706 | 0.0 | 86.61 Neigh | 0.039119 | 0.039119 | 0.039119 | 0.0 | 4.25 Comm | 0.030754 | 0.030754 | 0.030754 | 0.0 | 3.34 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.06 Other | | 0.05265 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279555 -395.62262 -395.62262 107.28617 -255.25492 133.35647 443.75696 -395.62262 0 279600 -395.62388 -395.62388 5.4176538 -28.760337 57.150269 -12.13697 -395.62388 0 279700 -395.62392 -395.62392 -0.72404879 0.017283425 0.44153482 -2.6309646 -395.62392 0 279800 -395.62392 -395.62392 0.56399715 1.5792667 -0.38505221 0.49777696 -395.62392 0 279900 -395.62392 -395.62392 0.14333133 -0.42526397 0.059284573 0.7959734 -395.62392 0 279965 -395.62392 -395.62392 -0.0020010533 -0.0047804387 -0.0034196131 0.0021968919 -395.62392 0 Loop time of 0.904484 on 1 procs for 410 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 = -395.622623671 -395.623921931 -395.623921931 Force two-norm initial, final = 0.475335 7.47452e-06 Force max component initial, final = 0.387961 4.181e-06 Final line search alpha, max atom move = 1 4.181e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7584 | 0.7584 | 0.7584 | 0.0 | 83.85 Neigh | 0.042865 | 0.042865 | 0.042865 | 0.0 | 4.74 Comm | 0.013623 | 0.013623 | 0.013623 | 0.0 | 1.51 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.05 Other | | 0.08907 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279965 -395.57364 -395.57364 46.395781 -314.9161 123.82304 330.2804 -395.57364 0 280000 -395.5742 -395.5742 -8.3126457 -24.69786 -15.207475 14.967398 -395.5742 0 280100 -395.57428 -395.57428 5.9053426 12.713906 4.8368177 0.16530457 -395.57428 0 280200 -395.57429 -395.57429 1.4567431 1.3980244 2.6972216 0.27498329 -395.57429 0 280300 -395.57429 -395.57429 0.51981994 0.39966408 0.57061758 0.58917816 -395.57429 0 280400 -395.57429 -395.57429 0.024328069 -0.026924534 0.0082249046 0.091683836 -395.57429 0 280500 -395.57429 -395.57429 5.0555729e-08 -6.2690827e-07 -7.2507493e-07 1.5036504e-06 -395.57429 0 280600 -395.57429 -395.57429 -6.6827031e-09 -5.0231297e-08 4.2545873e-08 -1.2362685e-08 -395.57429 0 280691 -395.57429 -395.57429 -6.7084557e-10 -7.7510837e-10 -5.8189799e-10 -6.5553034e-10 -395.57429 0 Loop time of 1.77766 on 1 procs for 726 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.573640876 -395.574287763 -395.574287763 Force two-norm initial, final = 0.419298 6.32673e-12 Force max component initial, final = 0.288811 1.56682e-12 Final line search alpha, max atom move = 1 1.56682e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4246 | 1.4246 | 1.4246 | 0.0 | 80.14 Neigh | 0.12526 | 0.12526 | 0.12526 | 0.0 | 7.05 Comm | 0.054646 | 0.054646 | 0.054646 | 0.0 | 3.07 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.05 Other | | 0.1721 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280691 -395.54632 -395.54632 36.013678 -201.71683 80.500853 229.25701 -395.54632 0 280700 -395.54647 -395.54647 63.430335 127.6478 85.173041 -22.529833 -395.54647 0 280800 -395.54657 -395.54657 14.596725 14.768727 22.96651 6.0549384 -395.54657 0 280900 -395.54657 -395.54657 0.023573652 0.10421477 -0.03301622 -0.00047759815 -395.54657 0 281000 -395.54657 -395.54657 0.072310379 0.27254358 -0.026602803 -0.029009636 -395.54657 0 281100 -395.54657 -395.54657 -6.9422077e-05 0.010329908 0.017220432 -0.027758606 -395.54657 0 281200 -395.54657 -395.54657 2.3598951e-05 4.1600204e-05 -6.4511104e-05 9.3707753e-05 -395.54657 0 281300 -395.54657 -395.54657 6.2552134e-08 -2.8346133e-07 3.0314035e-07 1.6797738e-07 -395.54657 0 281359 -395.54657 -395.54657 -4.50791e-09 -1.4730467e-09 -7.5108442e-09 -4.539839e-09 -395.54657 0 Loop time of 0.895602 on 1 procs for 668 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.546315028 -395.546574935 -395.546574935 Force two-norm initial, final = 0.278925 1.13251e-11 Force max component initial, final = 0.200498 6.56876e-12 Final line search alpha, max atom move = 1 6.56876e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77097 | 0.77097 | 0.77097 | 0.0 | 86.08 Neigh | 0.021027 | 0.021027 | 0.021027 | 0.0 | 2.35 Comm | 0.019535 | 0.019535 | 0.019535 | 0.0 | 2.18 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.07 Other | | 0.08326 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281359 -395.54265 -395.54265 42.801948 -5.8051462 18.829722 115.38127 -395.54265 0 281400 -395.54269 -395.54269 3.1875226 1.7167283 10.922169 -3.0763293 -395.54269 0 281500 -395.5427 -395.5427 -1.2030974 -3.0377699 -3.749989 3.1784667 -395.5427 0 281600 -395.5427 -395.5427 -0.33183175 -0.71576696 -0.725965 0.44623671 -395.5427 0 281700 -395.5427 -395.5427 -0.15487621 -0.10339374 -0.43327162 0.07203673 -395.5427 0 281800 -395.5427 -395.5427 0.00056989761 0.0017718351 0.001929507 -0.0019916493 -395.5427 0 281900 -395.5427 -395.5427 1.0456729e-06 -8.1396295e-07 2.6394226e-06 1.3115591e-06 -395.5427 0 282000 -395.5427 -395.5427 1.0111228e-08 -6.1453681e-08 -2.1769136e-08 1.135565e-07 -395.5427 0 282100 -395.5427 -395.5427 -3.6626831e-09 1.3221686e-08 -9.6109179e-09 -1.4598817e-08 -395.5427 0 282112 -395.5427 -395.5427 2.4731459e-09 2.3555024e-10 3.6218356e-09 3.562052e-09 -395.5427 0 Loop time of 0.85559 on 1 procs for 753 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 = -395.542648929 -395.54269721 -395.54269721 Force two-norm initial, final = 0.103387 5.64107e-12 Force max component initial, final = 0.100917 3.16796e-12 Final line search alpha, max atom move = 1 3.16796e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75504 | 0.75504 | 0.75504 | 0.0 | 88.25 Neigh | 0.0093241 | 0.0093241 | 0.0093241 | 0.0 | 1.09 Comm | 0.02115 | 0.02115 | 0.02115 | 0.0 | 2.47 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.09 Other | | 0.06915 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 282112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282112 -395.56294 -395.56294 35.630637 180.61999 -46.374492 -27.353589 -395.56294 0 282200 -395.563 -395.563 2.245834 0.72594766 0.75883876 5.2527156 -395.563 0 282300 -395.563 -395.563 0.46795229 2.3515528 0.55245763 -1.5001536 -395.563 0 282400 -395.563 -395.563 -0.22544207 -1.0239436 -0.94076783 1.2883852 -395.563 0 282500 -395.563 -395.563 -0.378441 -0.18142774 -1.0722995 0.11840426 -395.563 0 282600 -395.563 -395.563 -0.0022112806 0.0069922463 -0.011471515 -0.0021545734 -395.563 0 282700 -395.563 -395.563 -0.00067951261 -0.00070209225 -0.00084711507 -0.00048933051 -395.563 0 282800 -395.563 -395.563 -0.00025332696 -0.00053147716 8.012111e-05 -0.00030862483 -395.563 0 282900 -395.563 -395.563 2.6279473e-05 2.5992752e-05 2.7360104e-05 2.5485562e-05 -395.563 0 282986 -395.563 -395.563 -2.8363277e-08 -3.9366893e-08 -1.5298453e-08 -3.0424485e-08 -395.563 0 Loop time of 1.74196 on 1 procs for 874 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.562935955 -395.563000081 -395.563000081 Force two-norm initial, final = 0.166727 4.7782e-11 Force max component initial, final = 0.157985 3.44298e-11 Final line search alpha, max atom move = 1 3.44298e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5528 | 1.5528 | 1.5528 | 0.0 | 89.14 Neigh | 0.0085421 | 0.0085421 | 0.0085421 | 0.0 | 0.49 Comm | 0.053219 | 0.053219 | 0.053219 | 0.0 | 3.06 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.05 Other | | 0.1263 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 282986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282986 -395.6059 -395.6059 -4.8482461 281.57127 -94.099694 -202.01632 -395.6059 0 283000 -395.60623 -395.60623 -68.304226 -123.02897 -137.63438 55.750669 -395.60623 0 283100 -395.60631 -395.60631 1.8266561 0.47887974 2.7859414 2.2151472 -395.60631 0 283200 -395.60631 -395.60631 -0.13056666 0.7071208 1.2348655 -2.3336863 -395.60631 0 283300 -395.60631 -395.60631 0.13406019 0.21831912 0.016488988 0.16737246 -395.60631 0 283358 -395.60631 -395.60631 -0.0071390966 -0.0059215013 -0.0093347233 -0.0061610651 -395.60631 0 Loop time of 0.823155 on 1 procs for 372 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.605904592 -395.606308196 -395.606308196 Force two-norm initial, final = 0.319465 1.13878e-05 Force max component initial, final = 0.246286 8.16511e-06 Final line search alpha, max atom move = 1 8.16511e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74322 | 0.74322 | 0.74322 | 0.0 | 90.29 Neigh | 0.017793 | 0.017793 | 0.017793 | 0.0 | 2.16 Comm | 0.011587 | 0.011587 | 0.011587 | 0.0 | 1.41 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.05 Other | | 0.05006 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 283358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283358 -395.67106 -395.67106 -100.77995 219.52586 -107.95464 -413.91107 -395.67106 0 283400 -395.67225 -395.67225 -26.957211 -43.031697 -11.189934 -26.650001 -395.67225 0 283500 -395.6723 -395.6723 -5.3636296 -1.5360143 -13.046982 -1.5078924 -395.6723 0 283600 -395.67231 -395.67231 0.24348127 -1.7412985 0.90968446 1.5620579 -395.67231 0 283700 -395.67231 -395.67231 -0.1342048 0.033941674 -0.3351691 -0.10138697 -395.67231 0 283787 -395.67231 -395.67231 0.0030135816 0.00036928766 0.0021671904 0.0065042667 -395.67231 0 Loop time of 0.494841 on 1 procs for 429 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.671063638 -395.67230939 -395.67230939 Force two-norm initial, final = 0.432862 1.17854e-05 Force max component initial, final = 0.362011 5.68907e-06 Final line search alpha, max atom move = 1 5.68907e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40389 | 0.40389 | 0.40389 | 0.0 | 81.62 Neigh | 0.033593 | 0.033593 | 0.033593 | 0.0 | 6.79 Comm | 0.014913 | 0.014913 | 0.014913 | 0.0 | 3.01 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.10 Other | | 0.04186 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283787 -395.76016 -395.76016 -194.92545 119.30582 -96.547501 -607.53466 -395.76016 0 283800 -395.76206 -395.76206 -17.34542 28.434685 -82.159527 1.6885832 -395.76206 0 283900 -395.76255 -395.76255 -0.78302585 0.6713987 -3.1878018 0.16732556 -395.76255 0 284000 -395.76255 -395.76255 -0.1956363 -0.13898548 -0.19338063 -0.25454278 -395.76255 0 284100 -395.76255 -395.76255 -0.30770995 -0.5783636 -0.17626149 -0.16850478 -395.76255 0 284195 -395.76255 -395.76255 0.036232193 0.039733841 0.049455422 0.019507316 -395.76255 0 Loop time of 0.56717 on 1 procs for 408 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.760155901 -395.762554082 -395.762554082 Force two-norm initial, final = 0.567177 6.31868e-05 Force max component initial, final = 0.531246 4.32342e-05 Final line search alpha, max atom move = 1 4.32342e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45289 | 0.45289 | 0.45289 | 0.0 | 79.85 Neigh | 0.031625 | 0.031625 | 0.031625 | 0.0 | 5.58 Comm | 0.014279 | 0.014279 | 0.014279 | 0.0 | 2.52 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.07 Other | | 0.06787 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284195 -395.87254 -395.87254 -205.31266 159.33423 -66.29298 -708.97923 -395.87254 0 284200 -395.87439 -395.87439 24.48114 -153.3251 675.35348 -448.58497 -395.87439 0 284300 -395.87565 -395.87565 -21.917101 -28.243503 -26.443012 -11.064788 -395.87565 0 284400 -395.87566 -395.87566 0.65063408 -3.1392676 2.8826235 2.2085463 -395.87566 0 284500 -395.87566 -395.87566 -0.64355278 -0.88684204 -0.30546141 -0.73835489 -395.87566 0 284600 -395.87566 -395.87566 0.051807295 0.069212926 0.28373003 -0.19752107 -395.87566 0 284700 -395.87566 -395.87566 -4.167796e-05 -0.00031838831 0.00067309863 -0.0004797442 -395.87566 0 284800 -395.87566 -395.87566 -1.7879733e-06 1.8954842e-05 -4.862191e-07 -2.3832543e-05 -395.87566 0 284900 -395.87566 -395.87566 2.3279659e-08 2.4996046e-08 3.1360864e-08 1.3482068e-08 -395.87566 0 284929 -395.87566 -395.87566 -4.9292888e-08 -1.6618154e-08 -2.3490254e-08 -1.0777026e-07 -395.87566 0 Loop time of 1.73099 on 1 procs for 734 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.872543055 -395.875656132 -395.875656132 Force two-norm initial, final = 0.66126 1.57234e-10 Force max component initial, final = 0.619761 9.42168e-11 Final line search alpha, max atom move = 1 9.42168e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4767 | 1.4767 | 1.4767 | 0.0 | 85.31 Neigh | 0.073578 | 0.073578 | 0.073578 | 0.0 | 4.25 Comm | 0.069645 | 0.069645 | 0.069645 | 0.0 | 4.02 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.05 Other | | 0.11 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284929 -396.00252 -396.00252 -161.97466 272.89882 -23.267348 -735.55544 -396.00252 0 285000 -396.00579 -396.00579 11.907928 -19.851303 23.023471 32.551618 -396.00579 0 285100 -396.00584 -396.00584 -9.6950692 -12.47039 -1.8054906 -14.809327 -396.00584 0 285200 -396.00584 -396.00584 -1.4003598 -0.56624229 -2.4117442 -1.2230928 -396.00584 0 285300 -396.00584 -396.00584 -1.1182299 -8.4990634 -1.7619907 6.9063644 -396.00584 0 285400 -396.00584 -396.00584 0.01325659 -0.02491034 0.20445932 -0.13977921 -396.00584 0 285500 -396.00584 -396.00584 1.9537239e-05 -0.0012579642 -0.0017743417 0.0030909176 -396.00584 0 285600 -396.00584 -396.00584 1.5120241e-07 1.6123175e-05 1.745847e-06 -1.7415415e-05 -396.00584 0 285700 -396.00584 -396.00584 5.4921517e-08 -4.6907539e-08 1.6772702e-07 4.3945065e-08 -396.00584 0 285800 -396.00584 -396.00584 1.2960936e-08 1.6541197e-08 1.1792024e-08 1.0549588e-08 -396.00584 0 285900 -396.00584 -396.00584 -8.4009101e-09 -1.0228334e-08 -1.3608959e-08 -1.3654375e-09 -396.00584 0 285938 -396.00584 -396.00584 3.7322005e-09 -1.2280167e-09 1.6693509e-09 1.0755267e-08 -396.00584 0 Loop time of 2.21078 on 1 procs for 1009 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 = -396.002518094 -396.005842708 -396.005842708 Force two-norm initial, final = 0.711444 1.00902e-11 Force max component initial, final = 0.642797 9.40044e-12 Final line search alpha, max atom move = 1 9.40044e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9714 | 1.9714 | 1.9714 | 0.0 | 89.17 Neigh | 0.048569 | 0.048569 | 0.048569 | 0.0 | 2.20 Comm | 0.048844 | 0.048844 | 0.048844 | 0.0 | 2.21 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 0.05 Other | | 0.1406 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285938 -396.1417 -396.1417 -106.23593 381.41683 25.174451 -725.29906 -396.1417 0 286000 -396.14495 -396.14495 0.79389061 -72.444318 1.9386115 72.887378 -396.14495 0 286100 -396.14499 -396.14499 -2.0471445 -3.9511272 -0.25810508 -1.9322013 -396.14499 0 286200 -396.14499 -396.14499 -0.74907841 -0.583211 -0.98615237 -0.67787186 -396.14499 0 286300 -396.14499 -396.14499 -0.58274214 -0.79570233 -0.45303836 -0.49948574 -396.14499 0 286400 -396.14499 -396.14499 -4.365269e-05 -0.00020648845 -8.6278477e-05 0.00016180886 -396.14499 0 286500 -396.14499 -396.14499 2.8468373e-07 -1.1229365e-07 -1.8223809e-06 2.7887257e-06 -396.14499 0 286600 -396.14499 -396.14499 -3.0931406e-08 -1.1483403e-07 -2.8311263e-08 5.0351073e-08 -396.14499 0 286641 -396.14499 -396.14499 8.2696852e-09 8.5489268e-10 3.9343009e-09 2.0019862e-08 -396.14499 0 Loop time of 1.46852 on 1 procs for 703 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.141700376 -396.144994245 -396.144994245 Force two-norm initial, final = 0.742414 1.92884e-11 Force max component initial, final = 0.633683 1.7495e-11 Final line search alpha, max atom move = 1 1.7495e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2443 | 1.2443 | 1.2443 | 0.0 | 84.73 Neigh | 0.035798 | 0.035798 | 0.035798 | 0.0 | 2.44 Comm | 0.032691 | 0.032691 | 0.032691 | 0.0 | 2.23 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.05 Other | | 0.1548 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 286641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286641 -396.28189 -396.28189 -81.778509 415.65751 65.547554 -726.54059 -396.28189 0 286700 -396.28514 -396.28514 -0.88212528 -5.4931209 -2.7258894 5.5726344 -396.28514 0 286800 -396.28521 -396.28521 -2.2961892 -2.042028 -3.4353751 -1.4111645 -396.28521 0 286900 -396.28521 -396.28521 -1.4280396 0.35320626 -2.4357622 -2.201563 -396.28521 0 287000 -396.28521 -396.28521 0.56759447 0.8240653 0.10475557 0.77396254 -396.28521 0 287100 -396.28521 -396.28521 -0.0032803057 0.05148413 -0.01004531 -0.051279737 -396.28521 0 287200 -396.28521 -396.28521 -0.00033643959 -0.00011628902 -0.00075723514 -0.0001357946 -396.28521 0 287300 -396.28521 -396.28521 -1.7231905e-05 -1.3576272e-05 -2.6578912e-05 -1.1540531e-05 -396.28521 0 287400 -396.28521 -396.28521 -1.7679207e-07 -1.2369257e-07 -1.7795293e-07 -2.287307e-07 -396.28521 0 287477 -396.28521 -396.28521 -5.0228176e-09 -5.3856197e-09 -4.5709011e-09 -5.111932e-09 -396.28521 0 Loop time of 1.80472 on 1 procs for 836 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.281894395 -396.285213514 -396.285213514 Force two-norm initial, final = 0.760057 8.57607e-12 Force max component initial, final = 0.634661 4.7024e-12 Final line search alpha, max atom move = 1 4.7024e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5257 | 1.5257 | 1.5257 | 0.0 | 84.54 Neigh | 0.051753 | 0.051753 | 0.051753 | 0.0 | 2.87 Comm | 0.054933 | 0.054933 | 0.054933 | 0.0 | 3.04 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.05 Other | | 0.1712 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 287477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287477 -396.41701 -396.41701 -93.692246 339.27666 93.341509 -713.6949 -396.41701 0 287500 -396.41955 -396.41955 19.97499 22.590197 23.629486 13.705286 -396.41955 0 287600 -396.41976 -396.41976 6.0140544 5.667555 7.5006922 4.873916 -396.41976 0 287700 -396.41976 -396.41976 -1.3459912 -0.49311491 0.40441662 -3.9492754 -396.41976 0 287800 -396.41976 -396.41976 0.16518723 -0.53516045 0.51611972 0.51460241 -396.41976 0 287900 -396.41976 -396.41976 -0.046739195 -0.035883778 -0.049056094 -0.055277714 -396.41976 0 288000 -396.41976 -396.41976 -8.0421853e-05 -0.00060482744 0.00063540305 -0.00027184116 -396.41976 0 288018 -396.41976 -396.41976 0.00017614662 0.00047409098 9.5032775e-05 -4.0683885e-05 -396.41976 0 Loop time of 1.10656 on 1 procs for 541 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.417006628 -396.419756592 -396.419756592 Force two-norm initial, final = 0.719367 9.91074e-07 Force max component initial, final = 0.623359 4.1392e-07 Final line search alpha, max atom move = 1 4.1392e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95967 | 0.95967 | 0.95967 | 0.0 | 86.72 Neigh | 0.020776 | 0.020776 | 0.020776 | 0.0 | 1.88 Comm | 0.019907 | 0.019907 | 0.019907 | 0.0 | 1.80 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.05 Other | | 0.1055 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 288018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288018 -396.53804 -396.53804 -61.463873 248.4199 149.30441 -582.11593 -396.53804 0 288100 -396.53943 -396.53943 -10.303418 8.7707677 -25.029988 -14.651035 -396.53943 0 288200 -396.53944 -396.53944 -0.0079561766 -0.039238928 0.0032651459 0.012105252 -396.53944 0 288300 -396.53944 -396.53944 0.063822013 0.09608901 0.065401641 0.029975386 -396.53944 0 288400 -396.53944 -396.53944 -0.025638078 -0.006571585 -0.019211869 -0.051130781 -396.53944 0 288500 -396.53944 -396.53944 -4.0974315e-06 -3.9575707e-06 -4.1608396e-06 -4.1738842e-06 -396.53944 0 288600 -396.53944 -396.53944 -1.2457136e-08 -5.5723959e-10 -1.2980114e-08 -2.3834055e-08 -396.53944 0 288663 -396.53944 -396.53944 -6.0987546e-10 -1.3916475e-09 -1.4483686e-09 1.0103898e-09 -396.53944 0 Loop time of 1.4385 on 1 procs for 645 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.538040369 -396.53944078 -396.53944078 Force two-norm initial, final = 0.581986 3.52098e-12 Force max component initial, final = 0.508379 1.26476e-12 Final line search alpha, max atom move = 1 1.26476e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1393 | 1.1393 | 1.1393 | 0.0 | 79.20 Neigh | 0.055652 | 0.055652 | 0.055652 | 0.0 | 3.87 Comm | 0.072774 | 0.072774 | 0.072774 | 0.0 | 5.06 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.05 Other | | 0.1699 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288663 -396.63635 -396.63635 -58.868341 118.90002 203.55519 -499.06023 -396.63635 0 288700 -396.63717 -396.63717 12.367899 18.419303 12.283887 6.4005071 -396.63717 0 288800 -396.63725 -396.63725 2.343456 1.067332 2.1653692 3.7976669 -396.63725 0 288900 -396.63725 -396.63725 1.2402734 2.8882913 0.41039779 0.42213101 -396.63725 0 289000 -396.63725 -396.63725 0.3265368 0.11925651 0.91584134 -0.055487456 -396.63725 0 289100 -396.63725 -396.63725 -0.00024726917 0.00060098518 -0.00078973321 -0.00055305947 -396.63725 0 289200 -396.63725 -396.63725 -7.6904661e-07 -1.6326257e-05 2.0950656e-05 -6.931539e-06 -396.63725 0 289300 -396.63725 -396.63725 -1.6020074e-07 1.0957019e-06 -2.8540521e-06 1.277748e-06 -396.63725 0 289348 -396.63725 -396.63725 -1.0326581e-07 -1.8855399e-07 -6.6320964e-08 -5.4922481e-08 -396.63725 0 Loop time of 1.46491 on 1 procs for 685 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.636350222 -396.637246312 -396.637246312 Force two-norm initial, final = 0.49061 1.92174e-10 Force max component initial, final = 0.435817 1.64632e-10 Final line search alpha, max atom move = 1 1.64632e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2016 | 1.2016 | 1.2016 | 0.0 | 82.03 Neigh | 0.043201 | 0.043201 | 0.043201 | 0.0 | 2.95 Comm | 0.037992 | 0.037992 | 0.037992 | 0.0 | 2.59 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.05 Other | | 0.1812 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289348 -396.71024 -396.71024 -78.817109 -36.167871 242.40352 -442.68698 -396.71024 0 289400 -396.71094 -396.71094 -15.955311 -32.02232 1.8086042 -17.652216 -396.71094 0 289500 -396.711 -396.711 1.667222 1.09936 2.2542404 1.6480656 -396.711 0 289600 -396.711 -396.711 -0.0011158798 0.002745385 -0.00086473615 -0.0052282884 -396.711 0 289700 -396.711 -396.711 1.7525149e-06 2.5840508e-05 1.7250399e-06 -2.2308004e-05 -396.711 0 289800 -396.711 -396.711 -4.8965698e-08 -1.0199175e-07 -1.0821744e-07 6.331209e-08 -396.711 0 289900 -396.711 -396.711 -8.7889863e-09 -3.9477941e-09 -9.0109298e-09 -1.3408235e-08 -396.711 0 290000 -396.711 -396.711 2.8910502e-09 4.9046704e-09 3.9765271e-09 -2.0804684e-10 -396.711 0 290012 -396.711 -396.711 -1.7732367e-09 4.8111776e-09 -1.1502276e-09 -8.9806599e-09 -396.711 0 Loop time of 1.44682 on 1 procs for 664 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.710239539 -396.710995812 -396.710995812 Force two-norm initial, final = 0.448769 9.3312e-12 Force max component initial, final = 0.386564 7.84352e-12 Final line search alpha, max atom move = 1 7.84352e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2325 | 1.2325 | 1.2325 | 0.0 | 85.18 Neigh | 0.049274 | 0.049274 | 0.049274 | 0.0 | 3.41 Comm | 0.034692 | 0.034692 | 0.034692 | 0.0 | 2.40 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.05 Other | | 0.1294 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290012 -396.76036 -396.76036 -92.835305 -180.14567 266.47455 -364.83479 -396.76036 0 290100 -396.76096 -396.76096 -4.0913867 -6.7306912 2.4671172 -8.0105861 -396.76096 0 290200 -396.76096 -396.76096 -0.08333504 0.020934119 -1.5569445 1.2860053 -396.76096 0 290300 -396.76096 -396.76096 0.0042842336 -0.026198232 0.025573643 0.013477289 -396.76096 0 290400 -396.76096 -396.76096 1.28605e-05 -0.0015611955 0.0010639722 0.00053580479 -396.76096 0 290500 -396.76096 -396.76096 -2.8266806e-08 -3.3142497e-08 -1.4581155e-07 9.4153631e-08 -396.76096 0 290598 -396.76096 -396.76096 -2.6000277e-09 1.4320828e-09 -3.1033387e-09 -6.1288273e-09 -396.76096 0 Loop time of 1.23152 on 1 procs for 586 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 = -396.760360308 -396.760959484 -396.760959484 Force two-norm initial, final = 0.430065 7.60536e-12 Force max component initial, final = 0.318555 5.35203e-12 Final line search alpha, max atom move = 1 5.35203e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0014 | 1.0014 | 1.0014 | 0.0 | 81.31 Neigh | 0.027714 | 0.027714 | 0.027714 | 0.0 | 2.25 Comm | 0.036023 | 0.036023 | 0.036023 | 0.0 | 2.93 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.05 Other | | 0.1657 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 52 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 : 290598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290598 -396.78772 -396.78772 -101.14883 -312.27567 262.84155 -254.01236 -396.78772 0 290600 -396.7878 -396.7878 -26.075464 -46.631322 -27.997774 -3.5972958 -396.7878 0 290700 -396.78809 -396.78809 5.3174162 4.9970518 2.896193 8.0590038 -396.78809 0 290800 -396.78809 -396.78809 -1.0709918 -4.1315315 1.3962238 -0.47766754 -396.78809 0 290900 -396.78809 -396.78809 -0.2991437 -1.9119798 0.64474723 0.36980144 -396.78809 0 291000 -396.78809 -396.78809 -0.065451099 0.017681458 -0.30969575 0.095660998 -396.78809 0 291100 -396.78809 -396.78809 -0.0038797429 -0.0005301312 0.0017713834 -0.012880481 -396.78809 0 291200 -396.78809 -396.78809 -0.0025757911 -0.0093171587 -2.0291725e-05 0.001610077 -396.78809 0 291300 -396.78809 -396.78809 5.277083e-05 -1.0581983e-05 0.00012074244 4.8152034e-05 -396.78809 0 291400 -396.78809 -396.78809 -9.5597313e-08 2.6508575e-07 -5.6839534e-07 1.651765e-08 -396.78809 0 291500 -396.78809 -396.78809 1.0585065e-08 3.501486e-09 -4.3856512e-09 3.2639361e-08 -396.78809 0 291523 -396.78809 -396.78809 9.7558492e-10 1.8751806e-09 -1.4833222e-09 2.5348963e-09 -396.78809 0 Loop time of 1.97685 on 1 procs for 925 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 = -396.787724033 -396.788090394 -396.788090394 Force two-norm initial, final = 0.423063 3.96119e-12 Force max component initial, final = 0.272636 2.21322e-12 Final line search alpha, max atom move = 1 2.21322e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7517 | 1.7517 | 1.7517 | 0.0 | 88.61 Neigh | 0.02806 | 0.02806 | 0.02806 | 0.0 | 1.42 Comm | 0.045044 | 0.045044 | 0.045044 | 0.0 | 2.28 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.05 Other | | 0.1508 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291523 -396.79319 -396.79319 -116.97309 -428.10947 225.65612 -148.46593 -396.79319 0 291600 -396.7934 -396.7934 6.9572153 12.372844 10.225296 -1.7264937 -396.7934 0 291700 -396.79341 -396.79341 0.74373191 1.0078107 -2.3081515 3.5315366 -396.79341 0 291800 -396.79341 -396.79341 0.14834843 -0.32050315 0.26812253 0.49742591 -396.79341 0 291900 -396.79341 -396.79341 0.057734806 0.078714898 0.035158786 0.059330734 -396.79341 0 292000 -396.79341 -396.79341 -0.0029979173 -0.0014634081 -0.0019002052 -0.0056301386 -396.79341 0 292100 -396.79341 -396.79341 -8.3794284e-08 -1.0568958e-05 7.0657302e-06 3.2518445e-06 -396.79341 0 292200 -396.79341 -396.79341 -5.3474946e-08 -1.2880952e-07 6.6819372e-08 -9.8434686e-08 -396.79341 0 292276 -396.79341 -396.79341 -6.7863691e-09 -6.2031252e-09 -5.5785511e-09 -8.577431e-09 -396.79341 0 Loop time of 1.54906 on 1 procs for 753 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.793193013 -396.793409446 -396.793409446 Force two-norm initial, final = 0.443873 1.42778e-11 Force max component initial, final = 0.373731 7.48765e-12 Final line search alpha, max atom move = 1 7.48765e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3087 | 1.3087 | 1.3087 | 0.0 | 84.49 Neigh | 0.082718 | 0.082718 | 0.082718 | 0.0 | 5.34 Comm | 0.030501 | 0.030501 | 0.030501 | 0.0 | 1.97 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.05 Other | | 0.1261 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292276 -396.77691 -396.77691 -113.64251 -483.01995 204.53708 -62.444653 -396.77691 0 292300 -396.77707 -396.77707 8.429994 -6.8162185 18.320867 13.785333 -396.77707 0 292400 -396.77707 -396.77707 -2.3863602 -1.1854517 -2.0310784 -3.9425507 -396.77707 0 292500 -396.77707 -396.77707 -0.10080053 -0.60025587 -0.77395319 1.0718075 -396.77707 0 292600 -396.77707 -396.77707 0.11132346 0.099839841 0.24112221 -0.0069916719 -396.77707 0 292700 -396.77707 -396.77707 -0.018992573 -0.0059488861 0.0086736328 -0.059702466 -396.77707 0 292800 -396.77707 -396.77707 2.2142401e-07 4.6730502e-06 -2.4389631e-06 -1.5698151e-06 -396.77707 0 292900 -396.77707 -396.77707 1.4880727e-09 1.7133957e-08 -4.1284645e-09 -8.5412746e-09 -396.77707 0 292901 -396.77707 -396.77707 -1.4830158e-08 -4.7369306e-08 2.8805057e-09 -1.6744624e-12 -396.77707 0 Loop time of 1.31745 on 1 procs for 625 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.776912655 -396.777069549 -396.777069549 Force two-norm initial, final = 0.462511 4.82589e-11 Force max component initial, final = 0.421628 4.13581e-11 Final line search alpha, max atom move = 1 4.13581e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0988 | 1.0988 | 1.0988 | 0.0 | 83.40 Neigh | 0.0096846 | 0.0096846 | 0.0096846 | 0.0 | 0.74 Comm | 0.059089 | 0.059089 | 0.059089 | 0.0 | 4.49 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.06 Other | | 0.149 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 292901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292901 -396.72401 -396.72401 225.38466 133.03271 38.41997 504.70131 -396.72401 0 293000 -396.72494 -396.72494 -2.8670589 0.017191108 -3.1629454 -5.4554223 -396.72494 0 293100 -396.72495 -396.72495 -0.99544361 -0.83248548 -1.423394 -0.73045131 -396.72495 0 293200 -396.72495 -396.72495 -1.6003282 -2.0846618 -0.47448997 -2.2418328 -396.72495 0 293300 -396.72495 -396.72495 -0.39629393 -2.0957388 1.1464128 -0.23955587 -396.72495 0 293400 -396.72495 -396.72495 -0.053510512 -0.015610739 -0.02372381 -0.12119699 -396.72495 0 293500 -396.72495 -396.72495 -0.007395 0.0032131372 0.0011026321 -0.026500769 -396.72495 0 293600 -396.72495 -396.72495 -0.0016529456 0.0021981517 -0.011475911 0.0043189225 -396.72495 0 293700 -396.72495 -396.72495 -1.0434867e-06 -2.2216661e-07 -1.7043437e-06 -1.2039498e-06 -396.72495 0 293777 -396.72495 -396.72495 2.1976399e-08 1.4427831e-08 1.5344302e-08 3.6157064e-08 -396.72495 0 Loop time of 1.86039 on 1 procs for 876 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.72401197 -396.72494777 -396.72494777 Force two-norm initial, final = 0.468939 3.68383e-11 Force max component initial, final = 0.440518 3.15574e-11 Final line search alpha, max atom move = 1 3.15574e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5933 | 1.5933 | 1.5933 | 0.0 | 85.65 Neigh | 0.094862 | 0.094862 | 0.094862 | 0.0 | 5.10 Comm | 0.027552 | 0.027552 | 0.027552 | 0.0 | 1.48 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.05 Other | | 0.1435 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293777 -396.67596 -396.67596 -66.750808 -475.94689 189.13229 86.56218 -396.67596 0 293800 -396.67607 -396.67607 0.70185787 4.1323855 0.15309546 -2.1799073 -396.67607 0 293900 -396.67608 -396.67608 -0.61980307 -2.9300839 -0.5715171 1.6421918 -396.67608 0 294000 -396.67608 -396.67608 0.88201615 0.67117711 1.060625 0.91424628 -396.67608 0 294100 -396.67608 -396.67608 0.45535457 0.11317134 0.65645969 0.59643268 -396.67608 0 294200 -396.67608 -396.67608 -0.023799191 -0.025656964 -0.023082008 -0.0226586 -396.67608 0 294300 -396.67608 -396.67608 -0.0001109897 -0.00010182386 -0.00011039469 -0.00012075054 -396.67608 0 294400 -396.67608 -396.67608 1.4713437e-07 -1.381911e-06 -9.7096547e-07 2.7942796e-06 -396.67608 0 294500 -396.67608 -396.67608 -1.2666966e-08 -5.8188248e-08 2.4318075e-08 -4.1307261e-09 -396.67608 0 294551 -396.67608 -396.67608 3.2521079e-10 1.6588549e-10 8.9008666e-10 -8.0339764e-11 -396.67608 0 Loop time of 1.62493 on 1 procs for 774 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 = -396.67596299 -396.676075686 -396.676075686 Force two-norm initial, final = 0.453805 1.69364e-12 Force max component initial, final = 0.415487 7.76826e-13 Final line search alpha, max atom move = 1 7.76826e-13 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.383 | 1.383 | 1.383 | 0.0 | 85.11 Neigh | 0.020254 | 0.020254 | 0.020254 | 0.0 | 1.25 Comm | 0.035433 | 0.035433 | 0.035433 | 0.0 | 2.18 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.05 Other | | 0.1852 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294551 -396.60892 -396.60892 39.989303 -379.7471 182.68431 317.0307 -396.60892 0 294600 -396.6093 -396.6093 -0.64130115 -3.146477 1.6596481 -0.43707454 -396.6093 0 294700 -396.60931 -396.60931 -1.9759461 -0.24057686 -3.6347186 -2.0525429 -396.60931 0 294800 -396.60931 -396.60931 1.204716 2.1728956 0.28772048 1.1535319 -396.60931 0 294900 -396.60931 -396.60931 0.12293344 0.34800428 -0.18979895 0.210595 -396.60931 0 295000 -396.60931 -396.60931 9.4294085e-06 -0.00034348454 0.00046860492 -9.6832153e-05 -396.60931 0 295100 -396.60931 -396.60931 7.578748e-05 0.00033768368 0.00022772087 -0.00033804211 -396.60931 0 295140 -396.60931 -396.60931 3.1502343e-06 4.1006234e-06 6.5387018e-07 4.6962092e-06 -396.60931 0 Loop time of 1.22406 on 1 procs for 589 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 = -396.608915834 -396.609307644 -396.609307644 Force two-norm initial, final = 0.463743 1.49431e-08 Force max component initial, final = 0.331492 4.09891e-09 Final line search alpha, max atom move = 1 4.09891e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0043 | 1.0043 | 1.0043 | 0.0 | 82.05 Neigh | 0.037917 | 0.037917 | 0.037917 | 0.0 | 3.10 Comm | 0.061211 | 0.061211 | 0.061211 | 0.0 | 5.00 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.05 Other | | 0.1198 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 295140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295140 -396.53429 -396.53429 173.92235 -246.48763 171.94542 596.30927 -396.53429 0 295200 -396.53576 -396.53576 -0.28722366 38.130652 -24.31358 -14.678742 -396.53576 0 295300 -396.53579 -396.53579 -1.7736334 -2.7220387 0.30881051 -2.9076719 -396.53579 0 295400 -396.53579 -396.53579 -1.1844881 -0.94287688 -2.7836645 0.1730771 -396.53579 0 295500 -396.53579 -396.53579 -0.00076830363 -0.0012195504 -0.00023137018 -0.00085399034 -396.53579 0 295600 -396.53579 -396.53579 -1.2001862e-06 -1.2790351e-05 8.3898184e-06 7.9997417e-07 -396.53579 0 295700 -396.53579 -396.53579 2.2795939e-08 2.9290212e-08 1.5466747e-08 2.3630859e-08 -396.53579 0 Loop time of 1.21191 on 1 procs for 560 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.534294663 -396.535787052 -396.535787052 Force two-norm initial, final = 0.59685 3.91201e-11 Force max component initial, final = 0.520553 2.55781e-11 Final line search alpha, max atom move = 1 2.55781e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.031 | 1.031 | 1.031 | 0.0 | 85.07 Neigh | 0.056597 | 0.056597 | 0.056597 | 0.0 | 4.67 Comm | 0.034527 | 0.034527 | 0.034527 | 0.0 | 2.85 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.05 Other | | 0.08905 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295700 -396.4642 -396.4642 194.52669 -195.134 151.47487 627.23919 -396.4642 0 295800 -396.4659 -396.4659 -1.1426575 2.336403 -2.687969 -3.0764064 -396.4659 0 295900 -396.4659 -396.4659 -0.61036044 -0.2931824 -0.80941293 -0.728486 -396.4659 0 296000 -396.4659 -396.4659 -0.0028073323 -0.0030481305 0.032389351 -0.037763217 -396.4659 0 296100 -396.4659 -396.4659 -0.001068625 -0.00088434563 -0.0011064311 -0.0012150982 -396.4659 0 296200 -396.4659 -396.4659 3.9488642e-09 1.5384343e-08 -1.6482822e-08 1.2945072e-08 -396.4659 0 296250 -396.4659 -396.4659 -1.5309672e-09 -2.3436966e-08 8.6943458e-09 1.0149718e-08 -396.4659 0 Loop time of 1.19187 on 1 procs for 550 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.464201582 -396.465899991 -396.465899991 Force two-norm initial, final = 0.604686 2.39361e-11 Force max component initial, final = 0.547635 2.04691e-11 Final line search alpha, max atom move = 1 2.04691e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90662 | 0.90662 | 0.90662 | 0.0 | 76.07 Neigh | 0.05576 | 0.05576 | 0.05576 | 0.0 | 4.68 Comm | 0.064732 | 0.064732 | 0.064732 | 0.0 | 5.43 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.06 Other | | 0.164 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296250 -396.40348 -396.40348 152.74725 -195.35151 131.33335 522.2599 -396.40348 0 296300 -396.40461 -396.40461 26.780541 -12.151852 45.603576 46.889899 -396.40461 0 296400 -396.40467 -396.40467 -2.2245197 -1.6285546 4.4014613 -9.4464658 -396.40467 0 296500 -396.40468 -396.40468 2.168129 3.5349532 0.70192671 2.2675071 -396.40468 0 296600 -396.40468 -396.40468 -0.46468927 0.47886865 -1.9606085 0.087672068 -396.40468 0 296700 -396.40468 -396.40468 0.037226909 -0.15621242 0.062713943 0.2051792 -396.40468 0 296800 -396.40468 -396.40468 0.04022412 0.089769848 0.027912597 0.0029899137 -396.40468 0 296900 -396.40468 -396.40468 0.015373794 0.017826158 0.012593034 0.01570219 -396.40468 0 296936 -396.40468 -396.40468 0.0057239616 0.0022824407 0.011020583 0.0038688607 -396.40468 0 Loop time of 1.50514 on 1 procs for 686 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.403483728 -396.404677363 -396.404677363 Force two-norm initial, final = 0.513502 2.24239e-05 Force max component initial, final = 0.456056 9.62458e-06 Final line search alpha, max atom move = 1 9.62458e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2188 | 1.2188 | 1.2188 | 0.0 | 80.97 Neigh | 0.081423 | 0.081423 | 0.081423 | 0.0 | 5.41 Comm | 0.030625 | 0.030625 | 0.030625 | 0.0 | 2.03 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.05 Other | | 0.1734 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296936 -396.35401 -396.35401 51.064296 -289.88682 96.619388 346.46032 -396.35401 0 297000 -396.35456 -396.35456 5.5455744 4.6655316 2.6573127 9.3138788 -396.35456 0 297100 -396.35457 -396.35457 2.5556141 2.4786653 4.3211882 0.8669888 -396.35457 0 297200 -396.35457 -396.35457 1.3325754 0.089604995 1.3617805 2.5463408 -396.35457 0 297300 -396.35457 -396.35457 -0.047208316 -0.16814648 -0.10060608 0.12712761 -396.35457 0 297400 -396.35457 -396.35457 -0.10467238 -0.15926206 -0.13946642 -0.015288672 -396.35457 0 297500 -396.35457 -396.35457 -1.8741664e-05 2.2694088e-05 0.00011379181 -0.00019271089 -396.35457 0 297600 -396.35457 -396.35457 -9.6091036e-08 1.4789077e-05 -1.3065616e-05 -2.0117339e-06 -396.35457 0 297700 -396.35457 -396.35457 -1.4101776e-06 -1.4675438e-06 -1.2810721e-06 -1.481917e-06 -396.35457 0 297707 -396.35457 -396.35457 2.2227987e-08 5.080169e-08 5.0700283e-08 -3.4818012e-08 -396.35457 0 Loop time of 1.67282 on 1 procs for 771 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 = -396.354009762 -396.354568934 -396.354568934 Force two-norm initial, final = 0.410945 7.20905e-11 Force max component initial, final = 0.302582 4.43783e-11 Final line search alpha, max atom move = 1 4.43783e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4668 | 1.4668 | 1.4668 | 0.0 | 87.69 Neigh | 0.016268 | 0.016268 | 0.016268 | 0.0 | 0.97 Comm | 0.046209 | 0.046209 | 0.046209 | 0.0 | 2.76 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.05 Other | | 0.1424 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297707 -396.31729 -396.31729 -19.222726 -285.95115 52.126517 176.15645 -396.31729 0 297800 -396.31746 -396.31746 -0.16203856 3.0578782 -3.4818192 -0.062174735 -396.31746 0 297900 -396.31746 -396.31746 0.96994935 1.5793292 0.31971318 1.0108057 -396.31746 0 298000 -396.31746 -396.31746 -0.16912291 -0.035326645 -0.25870635 -0.21333573 -396.31746 0 298100 -396.31746 -396.31746 0.0040276787 0.017363919 0.0089492919 -0.014230175 -396.31746 0 298200 -396.31746 -396.31746 1.2511418e-06 3.8553457e-05 1.352051e-05 -4.8320541e-05 -396.31746 0 298300 -396.31746 -396.31746 8.7958982e-09 5.5565558e-08 -9.6913633e-08 6.773577e-08 -396.31746 0 298400 -396.31746 -396.31746 -5.8270813e-09 -3.9366728e-09 -1.3622781e-08 7.8209552e-11 -396.31746 0 298450 -396.31746 -396.31746 2.5666339e-09 -1.3007473e-08 8.367465e-09 1.233991e-08 -396.31746 0 Loop time of 1.417 on 1 procs for 743 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.317287533 -396.317464868 -396.317464868 Force two-norm initial, final = 0.299907 1.7452e-11 Force max component initial, final = 0.24975 1.13626e-11 Final line search alpha, max atom move = 1 1.13626e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2191 | 1.2191 | 1.2191 | 0.0 | 86.03 Neigh | 0.045147 | 0.045147 | 0.045147 | 0.0 | 3.19 Comm | 0.033778 | 0.033778 | 0.033778 | 0.0 | 2.38 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.06 Other | | 0.118 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 298450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298450 -396.29647 -396.29647 -40.689099 -165.73871 4.9035627 38.767853 -396.29647 0 298500 -396.2965 -396.2965 -2.5535997 -3.6854777 -0.41333774 -3.5619835 -396.2965 0 298600 -396.2965 -396.2965 -0.20735029 -0.22243921 -0.19038597 -0.20922568 -396.2965 0 298700 -396.2965 -396.2965 -0.52403044 -0.64559809 -0.43868674 -0.48780648 -396.2965 0 298800 -396.2965 -396.2965 -0.033339413 -0.072456569 -0.014585727 -0.012975944 -396.2965 0 298900 -396.2965 -396.2965 0.00019845292 0.0002597644 0.00014256144 0.00019303292 -396.2965 0 299000 -396.2965 -396.2965 8.3814985e-06 8.8575852e-06 1.0393054e-05 5.8938564e-06 -396.2965 0 299100 -396.2965 -396.2965 2.4893777e-08 -1.6558536e-08 5.2635505e-08 3.8604363e-08 -396.2965 0 299115 -396.2965 -396.2965 -1.3103742e-08 7.0385332e-09 -4.1617203e-08 -4.732556e-09 -396.2965 0 Loop time of 1.06535 on 1 procs for 665 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 = -396.296471506 -396.296496194 -396.296496194 Force two-norm initial, final = 0.149476 4.03044e-11 Force max component initial, final = 0.144756 3.63464e-11 Final line search alpha, max atom move = 1 3.63464e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95156 | 0.95156 | 0.95156 | 0.0 | 89.32 Neigh | 0.0046732 | 0.0046732 | 0.0046732 | 0.0 | 0.44 Comm | 0.041215 | 0.041215 | 0.041215 | 0.0 | 3.87 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.06 Other | | 0.06714 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 299115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299115 -396.29393 -396.29393 -41.015639 -3.4597798 -41.045423 -78.541714 -396.29393 0 299200 -396.29396 -396.29396 -1.4427285 1.895445 -2.9216644 -3.3019661 -396.29396 0 299300 -396.29396 -396.29396 -0.55356752 -0.85308185 -0.79466092 -0.012959798 -396.29396 0 299400 -396.29396 -396.29396 -0.39093613 -0.41659073 -0.63332161 -0.12289604 -396.29396 0 299500 -396.29396 -396.29396 -0.57028456 -0.32742028 -0.8672349 -0.5161985 -396.29396 0 299600 -396.29396 -396.29396 -2.2653885e-05 -1.038422e-05 -9.3755436e-05 3.6178001e-05 -396.29396 0 299700 -396.29396 -396.29396 -1.1573715e-05 -4.159627e-06 -1.0943079e-05 -1.961844e-05 -396.29396 0 299800 -396.29396 -396.29396 4.4839917e-09 -3.7033032e-09 2.0576248e-08 -3.4209695e-09 -396.29396 0 299845 -396.29396 -396.29396 -1.698625e-09 -1.2625619e-09 -2.1404682e-09 -1.6928448e-09 -396.29396 0 Loop time of 1.02949 on 1 procs for 730 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.293933393 -396.293963475 -396.293963475 Force two-norm initial, final = 0.0792587 3.10099e-12 Force max component initial, final = 0.0685965 1.86938e-12 Final line search alpha, max atom move = 1 1.86938e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87915 | 0.87915 | 0.87915 | 0.0 | 85.40 Neigh | 0.0046248 | 0.0046248 | 0.0046248 | 0.0 | 0.45 Comm | 0.01916 | 0.01916 | 0.01916 | 0.0 | 1.86 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.07 Other | | 0.1257 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299845 -396.30993 -396.30993 -45.19833 140.0646 -84.471002 -191.18859 -396.30993 0 299900 -396.31011 -396.31011 3.5774487 0.28298828 0.96710364 9.4822543 -396.31011 0 300000 -396.31011 -396.31011 0.32105422 0.2899441 0.27616919 0.39704937 -396.31011 0 300100 -396.31011 -396.31011 0.11029319 0.3073686 0.036398925 -0.012887966 -396.31011 0 300200 -396.31011 -396.31011 0.0074237554 0.019680219 0.010999345 -0.0084082981 -396.31011 0 300300 -396.31011 -396.31011 0.00041231498 0.00076891395 0.00016415447 0.00030387652 -396.31011 0 300400 -396.31011 -396.31011 -1.1961197e-06 5.2760002e-06 -9.8734482e-06 1.009089e-06 -396.31011 0 300442 -396.31011 -396.31011 1.3009727e-08 2.4049113e-10 7.4174323e-09 3.1371256e-08 -396.31011 0 Loop time of 0.936667 on 1 procs for 597 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 = -396.30992922 -396.31011413 -396.31011413 Force two-norm initial, final = 0.223802 4.08905e-11 Force max component initial, final = 0.166973 2.73993e-11 Final line search alpha, max atom move = 1 2.73993e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78325 | 0.78325 | 0.78325 | 0.0 | 83.62 Neigh | 0.026397 | 0.026397 | 0.026397 | 0.0 | 2.82 Comm | 0.016125 | 0.016125 | 0.016125 | 0.0 | 1.72 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.06 Other | | 0.1102 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 300442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300442 -396.34324 -396.34324 -83.349878 188.01729 -122.21867 -315.84825 -396.34324 0 300500 -396.34375 -396.34375 -3.6170896 18.585931 9.0824691 -38.519669 -396.34375 0 300600 -396.34378 -396.34378 1.0816213 -2.6899492 2.6554385 3.2793747 -396.34378 0 300700 -396.34378 -396.34378 -1.1315783 -1.9488199 -1.0016782 -0.44423687 -396.34378 0 300800 -396.34378 -396.34378 -0.095949093 -0.018966568 -0.13944027 -0.12944044 -396.34378 0 300900 -396.34378 -396.34378 -0.00038736023 -0.0067907754 -0.00079258822 0.0064212829 -396.34378 0 301000 -396.34378 -396.34378 -0.0008272539 -0.00061975291 -0.00099142061 -0.00087058819 -396.34378 0 301100 -396.34378 -396.34378 -1.7062858e-07 -1.1891954e-07 -1.0049507e-07 -2.9247112e-07 -396.34378 0 301188 -396.34378 -396.34378 7.8134742e-09 1.5136057e-08 3.9584436e-09 4.3459224e-09 -396.34378 0 Loop time of 1.52531 on 1 procs for 746 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.343241035 -396.343781869 -396.343781869 Force two-norm initial, final = 0.346103 4.14298e-11 Force max component initial, final = 0.275829 1.32153e-11 Final line search alpha, max atom move = 1 1.32153e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3485 | 1.3485 | 1.3485 | 0.0 | 88.41 Neigh | 0.062105 | 0.062105 | 0.062105 | 0.0 | 4.07 Comm | 0.022307 | 0.022307 | 0.022307 | 0.0 | 1.46 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.016455 | 0.016455 | 0.016455 | 0.0 | 1.08 Other | | 0.07583 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 84 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301188 -396.39301 -396.39301 -153.40198 139.25211 -151.78788 -447.67015 -396.39301 0 301200 -396.3939 -396.3939 -25.029489 34.000676 -34.766123 -74.323019 -396.3939 0 301300 -396.39413 -396.39413 -0.83640773 0.19171258 -1.9684399 -0.7324959 -396.39413 0 301400 -396.39414 -396.39414 0.019150965 0.069340504 -0.10328346 0.091395854 -396.39414 0 301500 -396.39414 -396.39414 0.0039537321 -0.0058379989 0.039540245 -0.02184105 -396.39414 0 301600 -396.39414 -396.39414 4.1763941e-05 -0.0014430868 0.0010726316 0.00049574698 -396.39414 0 301700 -396.39414 -396.39414 -2.6999084e-07 -7.9817099e-06 9.4404869e-06 -2.2687496e-06 -396.39414 0 301800 -396.39414 -396.39414 2.6019713e-08 1.3097443e-08 2.4113378e-08 4.0848318e-08 -396.39414 0 301900 -396.39414 -396.39414 4.4477644e-09 1.8068519e-09 4.0289007e-09 7.5075405e-09 -396.39414 0 301991 -396.39414 -396.39414 -5.0782219e-09 -1.0467671e-09 -5.9130946e-09 -8.2748039e-09 -396.39414 0 Loop time of 1.25579 on 1 procs for 803 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.393009698 -396.394140648 -396.394140648 Force two-norm initial, final = 0.443324 9.55334e-12 Force max component initial, final = 0.390908 7.2261e-12 Final line search alpha, max atom move = 1 7.2261e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0687 | 1.0687 | 1.0687 | 0.0 | 85.10 Neigh | 0.027689 | 0.027689 | 0.027689 | 0.0 | 2.20 Comm | 0.062924 | 0.062924 | 0.062924 | 0.0 | 5.01 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.06 Other | | 0.09551 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301991 -396.45725 -396.45725 -168.72141 184.47625 -171.44844 -519.19205 -396.45725 0 302000 -396.45827 -396.45827 96.108201 132.81876 169.64518 -14.139338 -396.45827 0 302100 -396.45881 -396.45881 -0.32450863 0.22338067 0.41901265 -1.6159192 -396.45881 0 302200 -396.45882 -396.45882 -0.10173144 -0.85214402 0.25396309 0.29298661 -396.45882 0 302300 -396.45882 -396.45882 0.013544859 0.051901305 0.010137032 -0.021403759 -396.45882 0 302400 -396.45882 -396.45882 0.00027782204 -0.0012347229 -0.0010640502 0.0031322392 -396.45882 0 302500 -396.45882 -396.45882 6.1058931e-07 1.4896675e-05 1.393195e-05 -2.6996857e-05 -396.45882 0 302600 -396.45882 -396.45882 2.6910994e-09 7.1004742e-08 -1.5177198e-07 8.8840536e-08 -396.45882 0 302700 -396.45882 -396.45882 2.7861865e-09 -8.95841e-09 1.1757146e-08 5.559824e-09 -396.45882 0 302712 -396.45882 -396.45882 -2.16972e-09 -1.985633e-09 -2.1456445e-09 -2.3778823e-09 -396.45882 0 Loop time of 1.42554 on 1 procs for 721 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 = -396.457245649 -396.458816072 -396.458816072 Force two-norm initial, final = 0.519396 3.90617e-12 Force max component initial, final = 0.453278 2.0762e-12 Final line search alpha, max atom move = 1 2.0762e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2091 | 1.2091 | 1.2091 | 0.0 | 84.81 Neigh | 0.048457 | 0.048457 | 0.048457 | 0.0 | 3.40 Comm | 0.037101 | 0.037101 | 0.037101 | 0.0 | 2.60 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.05 Other | | 0.13 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302712 -396.53049 -396.53049 -132.18342 278.53775 -195.61181 -479.47618 -396.53049 0 302800 -396.53179 -396.53179 -24.886886 -22.510657 -47.606397 -4.5436046 -396.53179 0 302900 -396.53181 -396.53181 -2.5443747 -1.1834295 -3.8422164 -2.6074781 -396.53181 0 303000 -396.53182 -396.53182 2.0768694 3.0647111 1.2683583 1.897539 -396.53182 0 303100 -396.53182 -396.53182 0.0018419423 0.014364593 -0.013832123 0.0049933578 -396.53182 0 303200 -396.53182 -396.53182 0.00026613431 -8.8104512e-05 0.00064031775 0.00024618968 -396.53182 0 303300 -396.53182 -396.53182 1.4203558e-07 -2.6431208e-07 4.7590489e-07 2.1451393e-07 -396.53182 0 303382 -396.53182 -396.53182 7.7341966e-08 3.6618069e-08 1.0695367e-07 8.8454163e-08 -396.53182 0 Loop time of 1.02189 on 1 procs for 670 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 = -396.530485899 -396.531819579 -396.531819579 Force two-norm initial, final = 0.527167 1.85619e-10 Force max component initial, final = 0.418518 9.33526e-11 Final line search alpha, max atom move = 1 9.33526e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89064 | 0.89064 | 0.89064 | 0.0 | 87.16 Neigh | 0.03591 | 0.03591 | 0.03591 | 0.0 | 3.51 Comm | 0.020431 | 0.020431 | 0.020431 | 0.0 | 2.00 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.07 Other | | 0.07407 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 73 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303382 -396.60093 -396.60093 22.247266 461.08193 -214.6644 -179.67574 -396.60093 0 303400 -396.60118 -396.60118 6.8385621 1.5740889 10.976553 7.9650442 -396.60118 0 303500 -396.60121 -396.60121 -2.2666176 -6.3135001 -0.32673183 -0.15962083 -396.60121 0 303600 -396.60121 -396.60121 -1.1686742 0.1226126 -0.45432835 -3.1743067 -396.60121 0 303700 -396.60121 -396.60121 -0.095890947 -0.095875284 -0.089086403 -0.10271115 -396.60121 0 303800 -396.60121 -396.60121 -0.0024713491 -0.011293382 -0.0011845502 0.0050638846 -396.60121 0 303900 -396.60121 -396.60121 -9.0467079e-06 -2.5005487e-05 -1.1611379e-05 9.4767428e-06 -396.60121 0 304000 -396.60121 -396.60121 -1.0786742e-08 -7.7024923e-08 -2.7624109e-08 7.2288806e-08 -396.60121 0 304080 -396.60121 -396.60121 -2.7688191e-09 -7.042529e-10 6.734533e-09 -1.4336737e-08 -396.60121 0 Loop time of 0.934005 on 1 procs for 698 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 = -396.600930066 -396.601211711 -396.601211711 Force two-norm initial, final = 0.473233 1.4242e-11 Force max component initial, final = 0.4024 1.25136e-11 Final line search alpha, max atom move = 1 1.25136e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8469 | 0.8469 | 0.8469 | 0.0 | 90.67 Neigh | 0.0091419 | 0.0091419 | 0.0091419 | 0.0 | 0.98 Comm | 0.01862 | 0.01862 | 0.01862 | 0.0 | 1.99 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.08 Other | | 0.05849 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 304080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304080 -396.65451 -396.65451 135.6491 578.52572 -218.4059 46.827497 -396.65451 0 304100 -396.65465 -396.65465 -2.2991654 -2.4503598 -1.5385556 -2.908581 -396.65465 0 304200 -396.65465 -396.65465 -0.023560785 -0.074714266 -0.087218401 0.091250312 -396.65465 0 304300 -396.65465 -396.65465 0.0049688443 0.0037028561 0.018781398 -0.0075777211 -396.65465 0 304400 -396.65465 -396.65465 6.7228665e-05 0.0004979436 -0.00018468693 -0.00011157068 -396.65465 0 304500 -396.65465 -396.65465 -1.1093607e-08 1.8288172e-07 -1.7984258e-07 -3.6319958e-08 -396.65465 0 304593 -396.65465 -396.65465 -8.6492665e-10 -7.209462e-09 4.7609541e-09 -1.4627209e-10 -396.65465 0 Loop time of 0.843678 on 1 procs for 513 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.654506462 -396.654651962 -396.654651962 Force two-norm initial, final = 0.541643 8.4756e-12 Force max component initial, final = 0.504898 6.29021e-12 Final line search alpha, max atom move = 1 6.29021e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7439 | 0.7439 | 0.7439 | 0.0 | 88.17 Neigh | 0.0026419 | 0.0026419 | 0.0026419 | 0.0 | 0.31 Comm | 0.025242 | 0.025242 | 0.025242 | 0.0 | 2.99 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.06 Other | | 0.07126 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304593 -396.68677 -396.68677 151.34327 561.00772 -228.83042 121.85251 -396.68677 0 304600 -396.68694 -396.68694 2.5121666 9.614526 -16.926175 14.848148 -396.68694 0 304700 -396.68697 -396.68697 -1.1074284 1.7947895 -3.0777947 -2.0392799 -396.68697 0 304800 -396.68697 -396.68697 -0.78632389 0.97857247 -1.1216267 -2.2159174 -396.68697 0 304900 -396.68697 -396.68697 -0.0035165456 -0.008070336 0.0055306412 -0.008009942 -396.68697 0 305000 -396.68697 -396.68697 -0.0020144839 -0.002168682 -0.00083137968 -0.0030433899 -396.68697 0 305100 -396.68697 -396.68697 4.3380717e-07 1.1827593e-07 9.0878734e-07 2.7435825e-07 -396.68697 0 305200 -396.68697 -396.68697 -7.3552407e-09 -3.0843464e-09 -6.5176255e-09 -1.246375e-08 -396.68697 0 305295 -396.68697 -396.68697 2.6623947e-10 3.1317115e-10 4.6402383e-10 2.1523439e-11 -396.68697 0 Loop time of 1.23046 on 1 procs for 702 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 = -396.686773562 -396.686970685 -396.686970685 Force two-norm initial, final = 0.540428 1.30455e-12 Force max component initial, final = 0.489657 4.05159e-13 Final line search alpha, max atom move = 1 4.05159e-13 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0772 | 1.0772 | 1.0772 | 0.0 | 87.54 Neigh | 0.012589 | 0.012589 | 0.012589 | 0.0 | 1.02 Comm | 0.029354 | 0.029354 | 0.029354 | 0.0 | 2.39 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.06 Other | | 0.1104 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 305295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305295 -396.69709 -396.69709 110.10404 451.0153 -259.06237 138.3592 -396.69709 0 305300 -396.6972 -396.6972 117.2807 235.54249 -12.132926 128.43252 -396.6972 0 305400 -396.69727 -396.69727 -0.075318749 -0.26059029 0.036638133 -0.0020040894 -396.69727 0 305500 -396.69727 -396.69727 -3.9803681e-05 -0.012443803 0.0066171582 0.0057072342 -396.69727 0 305600 -396.69727 -396.69727 7.7410441e-05 0.0010947722 0.0017616605 -0.0026242014 -396.69727 0 305640 -396.69727 -396.69727 -0.0052503786 -0.0078062882 -0.0055927694 -0.0023520783 -396.69727 0 Loop time of 0.471083 on 1 procs for 345 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 = -396.697088305 -396.697271066 -396.697271066 Force two-norm initial, final = 0.47083 8.76116e-06 Force max component initial, final = 0.393699 6.81292e-06 Final line search alpha, max atom move = 1 6.81292e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41421 | 0.41421 | 0.41421 | 0.0 | 87.93 Neigh | 0.010824 | 0.010824 | 0.010824 | 0.0 | 2.30 Comm | 0.010901 | 0.010901 | 0.010901 | 0.0 | 2.31 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.08 Other | | 0.03468 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 305640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305640 -396.68562 -396.68562 73.104313 319.36898 -272.58244 172.52641 -396.68562 0 305700 -396.68582 -396.68582 13.804584 12.730169 8.8855027 19.798081 -396.68582 0 305800 -396.68583 -396.68583 -0.27069926 0.68881101 -0.62235954 -0.87854925 -396.68583 0 305900 -396.68583 -396.68583 -0.20107223 0.051587547 -0.69863222 0.043827982 -396.68583 0 306000 -396.68583 -396.68583 -0.0019491596 -0.002895926 -0.0012723918 -0.0016791609 -396.68583 0 306100 -396.68583 -396.68583 -2.2240903e-07 -1.4874964e-06 -4.489904e-07 1.2692597e-06 -396.68583 0 306131 -396.68583 -396.68583 3.908556e-06 -5.2216971e-06 1.34307e-05 3.5166646e-06 -396.68583 0 Loop time of 1.14947 on 1 procs for 491 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.685621924 -396.685829132 -396.685829132 Force two-norm initial, final = 0.39789 1.45584e-08 Force max component initial, final = 0.278809 1.17286e-08 Final line search alpha, max atom move = 1 1.17286e-08 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98146 | 0.98146 | 0.98146 | 0.0 | 85.38 Neigh | 0.01967 | 0.01967 | 0.01967 | 0.0 | 1.71 Comm | 0.048891 | 0.048891 | 0.048891 | 0.0 | 4.25 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.05 Other | | 0.09874 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 306131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306131 -396.65283 -396.65283 64.998936 196.34156 -246.78536 245.4406 -396.65283 0 306200 -396.65314 -396.65314 -8.0363356 -11.297283 -10.259341 -2.5523829 -396.65314 0 306300 -396.65315 -396.65315 -4.128675 -7.8293867 -2.0704545 -2.4861837 -396.65315 0 306400 -396.65315 -396.65315 -1.2957559 -0.0075897066 -2.394704 -1.4849742 -396.65315 0 306500 -396.65315 -396.65315 -0.091183445 -0.27973595 0.0047648788 0.0014207317 -396.65315 0 306600 -396.65315 -396.65315 -0.055230796 0.075641065 -0.05025294 -0.19108051 -396.65315 0 306699 -396.65315 -396.65315 0.0057032984 0.0028634205 -0.004450971 0.018697446 -396.65315 0 Loop time of 0.915572 on 1 procs for 568 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.652829989 -396.653151521 -396.653151521 Force two-norm initial, final = 0.352564 1.7066e-05 Force max component initial, final = 0.21546 1.63229e-05 Final line search alpha, max atom move = 1 1.63229e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79376 | 0.79376 | 0.79376 | 0.0 | 86.70 Neigh | 0.022872 | 0.022872 | 0.022872 | 0.0 | 2.50 Comm | 0.019794 | 0.019794 | 0.019794 | 0.0 | 2.16 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.07 Other | | 0.07835 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306699 -396.59877 -396.59877 58.093632 66.884391 -203.0965 310.49301 -396.59877 0 306700 -396.59881 -396.59881 -91.705778 -58.942398 -120.648 -95.526932 -396.59881 0 306800 -396.59919 -396.59919 -0.44545085 0.48412034 -0.77003422 -1.0504387 -396.59919 0 306900 -396.59919 -396.59919 0.028514574 0.12149998 0.020571898 -0.056528158 -396.59919 0 307000 -396.59919 -396.59919 0.0029867431 0.018803691 -0.0019219993 -0.0079214622 -396.59919 0 307100 -396.59919 -396.59919 3.0007951e-06 -0.00010775004 -0.00024854004 0.00036529246 -396.59919 0 307200 -396.59919 -396.59919 7.471684e-08 7.7099261e-08 1.7553505e-07 -2.848379e-08 -396.59919 0 307263 -396.59919 -396.59919 -4.4858378e-10 6.6619949e-10 -8.6367349e-10 -1.1482773e-09 -396.59919 0 Loop time of 1.12469 on 1 procs for 564 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.59877166 -396.599190657 -396.599190657 Force two-norm initial, final = 0.33523 2.88406e-12 Force max component initial, final = 0.271103 1.00249e-12 Final line search alpha, max atom move = 1 1.00249e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94216 | 0.94216 | 0.94216 | 0.0 | 83.77 Neigh | 0.043792 | 0.043792 | 0.043792 | 0.0 | 3.89 Comm | 0.055789 | 0.055789 | 0.055789 | 0.0 | 4.96 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.06 Other | | 0.08212 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307263 -396.52297 -396.52297 37.317791 -78.027706 -156.34271 346.32379 -396.52297 0 307300 -396.52342 -396.52342 -5.5123693 -7.4689561 -0.84229024 -8.2258617 -396.52342 0 307400 -396.52343 -396.52343 -3.9019717 -3.6325765 -10.032947 1.959608 -396.52343 0 307500 -396.52343 -396.52343 -3.3034035 -5.5069885 -0.98627973 -3.4169422 -396.52343 0 307600 -396.52344 -396.52344 -1.1949248 -1.3913574 -1.5538343 -0.63958269 -396.52344 0 307700 -396.52344 -396.52344 1.0546098 1.8418889 -1.0095887 2.3315292 -396.52344 0 307800 -396.52344 -396.52344 0.69545951 1.9199811 -0.41006818 0.57646565 -396.52344 0 307900 -396.52344 -396.52344 0.5512858 0.70356836 0.097571527 0.85271751 -396.52344 0 308000 -396.52344 -396.52344 -0.0042934493 -0.011435378 -0.010220405 0.0087754356 -396.52344 0 308100 -396.52344 -396.52344 -3.284211e-05 0.0010142525 -0.00059322424 -0.00051955461 -396.52344 0 308175 -396.52344 -396.52344 1.6999854e-06 7.882255e-06 2.0065975e-06 -4.7888962e-06 -396.52344 0 Loop time of 1.23842 on 1 procs for 912 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 = -396.522971582 -396.523438072 -396.523438072 Force two-norm initial, final = 0.346211 1.93767e-08 Force max component initial, final = 0.302409 6.88354e-09 Final line search alpha, max atom move = 1 6.88354e-09 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0741 | 1.0741 | 1.0741 | 0.0 | 86.73 Neigh | 0.022094 | 0.022094 | 0.022094 | 0.0 | 1.78 Comm | 0.030682 | 0.030682 | 0.030682 | 0.0 | 2.48 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.10 Other | | 0.1102 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308175 -396.42572 -396.42572 33.057521 -206.57907 -107.1286 412.88023 -396.42572 0 308200 -396.42638 -396.42638 -16.208423 -79.556052 63.244009 -32.313227 -396.42638 0 308300 -396.42644 -396.42644 -2.953803 -6.5093582 2.9799687 -5.3320194 -396.42644 0 308400 -396.42644 -396.42644 -0.47515988 0.35931867 -1.3967207 -0.38807762 -396.42644 0 308500 -396.42644 -396.42644 -0.044759563 -0.12625758 -0.0046391351 -0.0033819773 -396.42644 0 308600 -396.42644 -396.42644 -0.00011673708 -0.00017312227 -0.00022576315 4.8674196e-05 -396.42644 0 308700 -396.42644 -396.42644 -5.8974672e-06 3.4353647e-07 -1.5167598e-05 -2.8683399e-06 -396.42644 0 308800 -396.42644 -396.42644 -1.2586103e-07 -7.950736e-08 -2.0747988e-07 -9.0595854e-08 -396.42644 0 308900 -396.42644 -396.42644 7.9756885e-09 1.5061577e-09 3.0683197e-09 1.9352588e-08 -396.42644 0 308958 -396.42644 -396.42644 -5.4814104e-09 -4.4318406e-09 -6.8748363e-09 -5.1375541e-09 -396.42644 0 Loop time of 1.06724 on 1 procs for 783 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.425720078 -396.426439201 -396.426439201 Force two-norm initial, final = 0.424245 8.69578e-12 Force max component initial, final = 0.360542 6.00374e-12 Final line search alpha, max atom move = 1 6.00374e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89269 | 0.89269 | 0.89269 | 0.0 | 83.64 Neigh | 0.022366 | 0.022366 | 0.022366 | 0.0 | 2.10 Comm | 0.026979 | 0.026979 | 0.026979 | 0.0 | 2.53 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.09 Other | | 0.1241 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308958 -396.3111 -396.3111 74.907599 -290.58367 -55.579766 570.88623 -396.3111 0 309000 -396.31276 -396.31276 67.135777 53.780011 70.921531 76.705791 -396.31276 0 309100 -396.31282 -396.31282 1.7351655 -3.1804933 6.9289605 1.4570293 -396.31282 0 309200 -396.31282 -396.31282 1.2583673 -0.22289711 1.4139081 2.5840908 -396.31282 0 309300 -396.31282 -396.31282 0.88119086 2.0711025 -0.098747192 0.67121724 -396.31282 0 309400 -396.31282 -396.31282 -0.01132652 0.029928105 -0.15691996 0.093012296 -396.31282 0 309500 -396.31282 -396.31282 -0.0091735983 -0.036520415 0.0023126123 0.0066870079 -396.31282 0 309600 -396.31282 -396.31282 0.004372838 0.0028799591 0.0047336931 0.0055048618 -396.31282 0 309610 -396.31282 -396.31282 0.0010440808 0.0028477121 0.0016445779 -0.0013600476 -396.31282 0 Loop time of 0.970978 on 1 procs for 652 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 = -396.311102575 -396.312823683 -396.312823683 Force two-norm initial, final = 0.580037 4.22392e-06 Force max component initial, final = 0.49854 2.48766e-06 Final line search alpha, max atom move = 1 2.48766e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81522 | 0.81522 | 0.81522 | 0.0 | 83.96 Neigh | 0.022948 | 0.022948 | 0.022948 | 0.0 | 2.36 Comm | 0.023519 | 0.023519 | 0.023519 | 0.0 | 2.42 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.08 Other | | 0.1083 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309610 -396.18865 -396.18865 108.2529 -358.1641 -20.37816 703.30096 -396.18865 0 309700 -396.19162 -396.19162 -1.0787621 3.0298858 -3.1523353 -3.1138368 -396.19162 0 309800 -396.19162 -396.19162 -2.2041461 1.3285875 -5.6557215 -2.2853041 -396.19162 0 309900 -396.19162 -396.19162 0.048776218 -0.78012804 0.28629874 0.64015795 -396.19162 0 310000 -396.19162 -396.19162 0.12344189 0.080629205 0.16968575 0.12001071 -396.19162 0 310100 -396.19162 -396.19162 -0.0004049899 -0.0010896245 0.00044975024 -0.00057509547 -396.19162 0 310124 -396.19162 -396.19162 -0.00015255649 -1.7245234e-05 -2.7518515e-05 -0.00041290572 -396.19162 0 Loop time of 0.663283 on 1 procs for 514 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 = -396.188651133 -396.191621041 -396.191621041 Force two-norm initial, final = 0.715739 5.47283e-07 Force max component initial, final = 0.614236 3.60538e-07 Final line search alpha, max atom move = 1 3.60538e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54957 | 0.54957 | 0.54957 | 0.0 | 82.86 Neigh | 0.024414 | 0.024414 | 0.024414 | 0.0 | 3.68 Comm | 0.030587 | 0.030587 | 0.030587 | 0.0 | 4.61 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.10 Other | | 0.05796 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310124 -396.06636 -396.06636 93.351868 -388.38805 7.9118458 660.53181 -396.06636 0 310200 -396.0692 -396.0692 22.534081 -2.9224511 44.062093 26.4626 -396.0692 0 310300 -396.06921 -396.06921 -1.1430291 -0.70215194 -2.0761642 -0.65077131 -396.06921 0 310400 -396.06921 -396.06921 -1.6104901 -1.3101711 -2.915256 -0.60604321 -396.06921 0 310500 -396.06921 -396.06921 -0.0025383722 0.012116806 -0.026612707 0.0068807841 -396.06921 0 310600 -396.06921 -396.06921 -0.00030052259 0.00062927675 0.0036498443 -0.0051806888 -396.06921 0 310700 -396.06921 -396.06921 -7.0366465e-06 -2.7073385e-05 -1.2581843e-05 1.8545288e-05 -396.06921 0 310800 -396.06921 -396.06921 -8.0071331e-08 -1.5594848e-08 -1.1738727e-07 -1.0723187e-07 -396.06921 0 310804 -396.06921 -396.06921 -1.0358349e-08 -4.1933946e-08 -3.6474101e-09 1.4506309e-08 -396.06921 0 Loop time of 0.870108 on 1 procs for 680 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.066361758 -396.069214359 -396.069214359 Force two-norm initial, final = 0.695568 1.12354e-10 Force max component initial, final = 0.57697 3.6645e-11 Final line search alpha, max atom move = 1 3.6645e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72387 | 0.72387 | 0.72387 | 0.0 | 83.19 Neigh | 0.040999 | 0.040999 | 0.040999 | 0.0 | 4.71 Comm | 0.025596 | 0.025596 | 0.025596 | 0.0 | 2.94 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.10 Other | | 0.0786 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 67 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310804 -395.9485 -395.9485 110.50237 -331.82396 50.3013 613.02978 -395.9485 0 310900 -395.9511 -395.9511 7.7517161 7.1627923 11.985696 4.1066595 -395.9511 0 311000 -395.95111 -395.95111 -0.10057942 -0.18728301 -0.5780803 0.46362505 -395.95111 0 311100 -395.95111 -395.95111 -0.30203047 -0.20439046 -0.27930317 -0.42239779 -395.95111 0 311200 -395.95111 -395.95111 0.017564886 -0.12286115 0.098964204 0.076591603 -395.95111 0 311300 -395.95111 -395.95111 0.00058016469 0.0021826458 0.00052204607 -0.00096419774 -395.95111 0 311400 -395.95111 -395.95111 0.00032486975 0.00024015237 0.00037376578 0.0003606911 -395.95111 0 311500 -395.95111 -395.95111 1.5358665e-06 -8.9482181e-06 1.9180206e-05 -5.6243882e-06 -395.95111 0 311600 -395.95111 -395.95111 6.3801727e-10 -4.5309648e-09 3.9487371e-09 2.4962795e-09 -395.95111 0 311629 -395.95111 -395.95111 3.9041559e-08 5.8470702e-08 5.6817463e-08 1.836511e-09 -395.95111 0 Loop time of 1.57329 on 1 procs for 825 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.948504841 -395.951109833 -395.951109833 Force two-norm initial, final = 0.636461 7.15838e-11 Force max component initial, final = 0.535556 5.11025e-11 Final line search alpha, max atom move = 1 5.11025e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3484 | 1.3484 | 1.3484 | 0.0 | 85.71 Neigh | 0.025465 | 0.025465 | 0.025465 | 0.0 | 1.62 Comm | 0.0396 | 0.0396 | 0.0396 | 0.0 | 2.52 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.06 Other | | 0.1587 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311629 -395.84156 -395.84156 142.48946 -239.66488 92.009623 575.12363 -395.84156 0 311700 -395.84387 -395.84387 -4.3993551 1.8693873 3.4248455 -18.492298 -395.84387 0 311800 -395.84389 -395.84389 -4.1362862 -5.0842941 -4.7741739 -2.5503906 -395.84389 0 311900 -395.84389 -395.84389 -3.2817246 -3.8943386 -2.4152917 -3.5355435 -395.84389 0 312000 -395.84389 -395.84389 0.075830746 -4.2295606 -3.9267623 8.3838151 -395.84389 0 312100 -395.84389 -395.84389 0.013454402 0.060517628 0.0351893 -0.05534372 -395.84389 0 312200 -395.84389 -395.84389 0.0078922237 0.0026796964 0.029570798 -0.0085738237 -395.84389 0 312300 -395.84389 -395.84389 0.00014402634 0.00016713277 0.0001536969 0.00011124937 -395.84389 0 312400 -395.84389 -395.84389 1.6882313e-07 1.8328499e-07 1.4008044e-07 1.8310397e-07 -395.84389 0 312472 -395.84389 -395.84389 6.2664495e-09 2.4698972e-09 7.0440282e-09 9.2854232e-09 -395.84389 0 Loop time of 1.08679 on 1 procs for 843 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.841564099 -395.843894124 -395.843894124 Force two-norm initial, final = 0.574952 1.46089e-11 Force max component initial, final = 0.502528 8.11274e-12 Final line search alpha, max atom move = 1 8.11274e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91939 | 0.91939 | 0.91939 | 0.0 | 84.60 Neigh | 0.029332 | 0.029332 | 0.029332 | 0.0 | 2.70 Comm | 0.02964 | 0.02964 | 0.02964 | 0.0 | 2.73 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.10 Other | | 0.1072 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312472 -395.75152 -395.75152 153.91674 -183.09741 120.0623 524.78535 -395.75152 0 312500 -395.75329 -395.75329 -94.195601 -138.23331 -39.864532 -104.48896 -395.75329 0 312600 -395.75341 -395.75341 5.6003785 7.3841419 -1.0438365 10.46083 -395.75341 0 312700 -395.75341 -395.75341 3.4930434 7.8877818 1.8917199 0.69962851 -395.75341 0 312800 -395.75341 -395.75341 0.39564462 1.0531961 -0.17492201 0.3086598 -395.75341 0 312900 -395.75341 -395.75341 0.020361642 0.015989329 -0.01620566 0.061301255 -395.75341 0 313000 -395.75341 -395.75341 9.6312891e-05 -7.0038836e-05 0.00024565977 0.00011331774 -395.75341 0 313100 -395.75341 -395.75341 -4.4550135e-07 -5.1944759e-07 -2.3539385e-06 1.536882e-06 -395.75341 0 313200 -395.75341 -395.75341 -1.1707723e-07 -9.744478e-08 -1.1754246e-07 -1.3624447e-07 -395.75341 0 313300 -395.75341 -395.75341 5.7894487e-08 8.8424124e-08 6.2130067e-08 2.3129271e-08 -395.75341 0 313330 -395.75341 -395.75341 8.9745379e-09 1.5246151e-08 8.3180976e-09 3.3593654e-09 -395.75341 0 Loop time of 1.37783 on 1 procs for 858 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.751524286 -395.753409446 -395.753409446 Force two-norm initial, final = 0.517478 1.66578e-11 Force max component initial, final = 0.458642 1.33294e-11 Final line search alpha, max atom move = 1 1.33294e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1703 | 1.1703 | 1.1703 | 0.0 | 84.94 Neigh | 0.035527 | 0.035527 | 0.035527 | 0.0 | 2.58 Comm | 0.029011 | 0.029011 | 0.029011 | 0.0 | 2.11 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.07 Other | | 0.1417 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 63 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313330 -395.68154 -395.68154 102.19237 -246.68507 123.33361 429.92857 -395.68154 0 313400 -395.68271 -395.68271 21.75373 69.618289 -48.2678 43.910702 -395.68271 0 313500 -395.68272 -395.68272 0.095740099 -0.018379493 0.25594667 0.049653119 -395.68272 0 313600 -395.68272 -395.68272 0.018191965 -0.0030007373 0.082059475 -0.024482842 -395.68272 0 313700 -395.68272 -395.68272 0.0036359605 -0.011550017 0.013101363 0.0093565352 -395.68272 0 313800 -395.68272 -395.68272 5.039633e-06 5.2587391e-06 6.7573109e-06 3.1028489e-06 -395.68272 0 313900 -395.68272 -395.68272 -7.7001348e-09 -3.7693222e-08 -1.4980037e-08 2.9572854e-08 -395.68272 0 313904 -395.68272 -395.68272 1.6923111e-07 2.1616325e-07 4.2844292e-07 -1.3691284e-07 -395.68272 0 Loop time of 0.92168 on 1 procs for 574 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.681544607 -395.682724748 -395.682724748 Force two-norm initial, final = 0.459273 4.43988e-10 Force max component initial, final = 0.375827 3.74554e-10 Final line search alpha, max atom move = 1 3.74554e-10 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80761 | 0.80761 | 0.80761 | 0.0 | 87.62 Neigh | 0.022733 | 0.022733 | 0.022733 | 0.0 | 2.47 Comm | 0.030642 | 0.030642 | 0.030642 | 0.0 | 3.32 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.07 Other | | 0.05994 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 313904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313904 -395.63172 -395.63172 32.535623 -312.21536 96.145101 313.67712 -395.63172 0 314000 -395.63226 -395.63226 5.5734693 1.7692905 8.884903 6.0662145 -395.63226 0 314100 -395.63228 -395.63228 6.9145559 6.0924531 5.6838473 8.9673674 -395.63228 0 314200 -395.63228 -395.63228 1.4333773 0.99869465 0.77007693 2.5313603 -395.63228 0 314300 -395.63228 -395.63228 0.091766423 0.064939777 0.12810374 0.082255752 -395.63228 0 314400 -395.63228 -395.63228 -0.0012660576 -0.001400546 -0.0010715442 -0.0013260826 -395.63228 0 314500 -395.63228 -395.63228 2.3377731e-05 7.8436181e-06 3.2610473e-05 2.9679103e-05 -395.63228 0 314600 -395.63228 -395.63228 2.4976354e-08 -1.672652e-06 2.5486168e-06 -8.0103576e-07 -395.63228 0 314674 -395.63228 -395.63228 -2.1614293e-07 -8.8511343e-08 -2.7062244e-07 -2.8929501e-07 -395.63228 0 Loop time of 1.2866 on 1 procs for 770 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.631721606 -395.632279387 -395.632279387 Force two-norm initial, final = 0.401477 3.56038e-10 Force max component initial, final = 0.274254 2.52911e-10 Final line search alpha, max atom move = 1 2.52911e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0671 | 1.0671 | 1.0671 | 0.0 | 82.94 Neigh | 0.053742 | 0.053742 | 0.053742 | 0.0 | 4.18 Comm | 0.029294 | 0.029294 | 0.029294 | 0.0 | 2.28 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.07 Other | | 0.1354 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314674 -395.60352 -395.60352 25.924732 -201.94518 57.525857 222.19351 -395.60352 0 314700 -395.60372 -395.60372 4.5514235 -8.5367442 9.7733361 12.417679 -395.60372 0 314800 -395.60375 -395.60375 -0.91120298 -4.0002303 1.2521011 0.014520231 -395.60375 0 314900 -395.60375 -395.60375 -0.020769385 -0.072181086 -0.073148567 0.083021499 -395.60375 0 315000 -395.60375 -395.60375 0.00013853167 0.00020257715 0.0001698991 4.3118761e-05 -395.60375 0 315061 -395.60375 -395.60375 1.0756646e-06 1.0408919e-06 1.1099973e-06 1.0761047e-06 -395.60375 0 Loop time of 0.673262 on 1 procs for 387 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 = -395.603524004 -395.603747005 -395.603747005 Force two-norm initial, final = 0.269799 1.77279e-09 Force max component initial, final = 0.194288 9.70605e-10 Final line search alpha, max atom move = 1 9.70605e-10 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55017 | 0.55017 | 0.55017 | 0.0 | 81.72 Neigh | 0.013583 | 0.013583 | 0.013583 | 0.0 | 2.02 Comm | 0.012661 | 0.012661 | 0.012661 | 0.0 | 1.88 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.07 Other | | 0.09628 | | | 14.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 315061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315061 -395.59916 -395.59916 48.560218 -4.7490379 20.827344 129.60235 -395.59916 0 315100 -395.59921 -395.59921 1.9743556 0.58228122 3.0948596 2.2459261 -395.59921 0 315200 -395.59921 -395.59921 2.2705229 4.5933376 2.3538507 -0.13561955 -395.59921 0 315300 -395.59921 -395.59921 1.9152029 4.3570787 0.66156204 0.72696783 -395.59921 0 315400 -395.59921 -395.59921 0.48711093 1.0015623 -0.23774125 0.69751177 -395.59921 0 315500 -395.59921 -395.59921 -0.16275443 -0.42336733 -0.11641828 0.051522318 -395.59921 0 315600 -395.59921 -395.59921 -0.03131127 -0.034620634 0.032380486 -0.091693663 -395.59921 0 315700 -395.59921 -395.59921 -0.0030157029 0.0076634465 -0.011990641 -0.0047199138 -395.59921 0 315800 -395.59921 -395.59921 6.61941e-08 -3.3069488e-06 -3.77831e-06 7.2838411e-06 -395.59921 0 315900 -395.59921 -395.59921 1.6335633e-09 7.3870101e-08 -1.1930775e-07 5.0338343e-08 -395.59921 0 315962 -395.59921 -395.59921 5.0531306e-09 5.4918684e-09 -8.6881229e-10 1.0536336e-08 -395.59921 0 Loop time of 1.11564 on 1 procs for 901 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 = -395.599161919 -395.599213297 -395.599213297 Force two-norm initial, final = 0.115808 1.88635e-11 Force max component initial, final = 0.113334 9.21362e-12 Final line search alpha, max atom move = 1 9.21362e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97865 | 0.97865 | 0.97865 | 0.0 | 87.72 Neigh | 0.0078418 | 0.0078418 | 0.0078418 | 0.0 | 0.70 Comm | 0.023542 | 0.023542 | 0.023542 | 0.0 | 2.11 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.08 Other | | 0.1045 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 315962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315962 -395.61906 -395.61906 57.005325 182.2837 -19.666885 8.3991621 -395.61906 0 316000 -395.6191 -395.6191 -2.0586375 -2.6447903 -1.6078303 -1.923292 -395.6191 0 316100 -395.6191 -395.6191 -3.3031128 -5.3820516 -0.41314655 -4.1141401 -395.6191 0 316200 -395.6191 -395.6191 -0.82497972 -1.4723234 0.33500987 -1.3376256 -395.6191 0 316300 -395.6191 -395.6191 -0.59129972 -0.69955388 -1.6325686 0.55822332 -395.6191 0 316400 -395.6191 -395.6191 0.81863233 0.87588041 0.84579439 0.73422219 -395.6191 0 316500 -395.6191 -395.6191 0.020799122 0.18844488 -0.090670577 -0.035376941 -395.6191 0 316600 -395.6191 -395.6191 0.044174439 0.065373001 0.012730659 0.054419658 -395.6191 0 316700 -395.6191 -395.6191 -5.5501015e-05 -0.00043309775 -0.00025772577 0.00052432047 -395.6191 0 316750 -395.6191 -395.6191 -9.1348926e-05 -0.00031818308 0.00010904608 -6.4909778e-05 -395.6191 0 Loop time of 0.893003 on 1 procs for 788 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.619057042 -395.619100498 -395.619100498 Force two-norm initial, final = 0.162014 3.28894e-07 Force max component initial, final = 0.159412 2.78238e-07 Final line search alpha, max atom move = 1 2.78238e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79424 | 0.79424 | 0.79424 | 0.0 | 88.94 Neigh | 0.0027008 | 0.0027008 | 0.0027008 | 0.0 | 0.30 Comm | 0.021114 | 0.021114 | 0.021114 | 0.0 | 2.36 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.09 Other | | 0.07401 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316750 -395.66184 -395.66184 15.640418 274.03976 -67.550202 -159.5683 -395.66184 0 316800 -395.66215 -395.66215 -2.5716198 -1.4619584 -3.3370037 -2.9158975 -395.66215 0 316900 -395.66216 -395.66216 0.1761412 0.50265189 -0.045561095 0.071332808 -395.66216 0 317000 -395.66216 -395.66216 -0.027090022 -0.0054499027 -0.056553741 -0.019266421 -395.66216 0 317100 -395.66216 -395.66216 -0.036893291 -0.072121651 -0.010512167 -0.028046054 -395.66216 0 317194 -395.66216 -395.66216 -5.624602e-06 5.9588662e-05 -3.7510854e-05 -3.8951614e-05 -395.66216 0 Loop time of 0.557513 on 1 procs for 444 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.661839731 -395.662160537 -395.662160537 Force two-norm initial, final = 0.288885 9.93846e-08 Force max component initial, final = 0.23966 5.21015e-08 Final line search alpha, max atom move = 1 5.21015e-08 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47271 | 0.47271 | 0.47271 | 0.0 | 84.79 Neigh | 0.018483 | 0.018483 | 0.018483 | 0.0 | 3.32 Comm | 0.012326 | 0.012326 | 0.012326 | 0.0 | 2.21 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.07 Other | | 0.05352 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 38 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 : 317194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317194 -395.72656 -395.72656 -92.507543 199.53936 -100.35417 -376.70782 -395.72656 0 317200 -395.72728 -395.72728 -15.910927 35.335343 -96.450419 13.382294 -395.72728 0 317300 -395.72768 -395.72768 0.96097726 0.98755933 1.6609592 0.23441327 -395.72768 0 317400 -395.72768 -395.72768 1.0435424 2.0631328 -0.11567207 1.1831666 -395.72768 0 317500 -395.72768 -395.72768 0.068068697 -0.60779347 1.4081386 -0.59613905 -395.72768 0 317600 -395.72768 -395.72768 0.40830063 0.23634003 0.78523363 0.20332823 -395.72768 0 317700 -395.72768 -395.72768 0.0041114242 0.0066609631 0.004965012 0.00070829738 -395.72768 0 317800 -395.72768 -395.72768 -0.00010593032 0.00015832574 -0.00013300714 -0.00034310955 -395.72768 0 317900 -395.72768 -395.72768 3.3904713e-06 3.4744547e-06 3.5045489e-06 3.1924101e-06 -395.72768 0 318000 -395.72768 -395.72768 -1.0893728e-08 -3.1960891e-08 -1.7219859e-08 1.6499566e-08 -395.72768 0 318069 -395.72768 -395.72768 -2.4483853e-09 -3.3128374e-09 -2.3802878e-09 -1.6520306e-09 -395.72768 0 Loop time of 0.909368 on 1 procs for 875 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.726562293 -395.727680256 -395.727680256 Force two-norm initial, final = 0.396132 4.38946e-12 Force max component initial, final = 0.32943 2.89614e-12 Final line search alpha, max atom move = 1 2.89614e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77288 | 0.77288 | 0.77288 | 0.0 | 84.99 Neigh | 0.022095 | 0.022095 | 0.022095 | 0.0 | 2.43 Comm | 0.038941 | 0.038941 | 0.038941 | 0.0 | 4.28 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.09 Other | | 0.07444 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318069 -395.81441 -395.81441 -188.75493 108.21708 -101.59937 -572.8825 -395.81441 0 318100 -395.81643 -395.81643 -6.7562819 -11.705546 -4.2707612 -4.2925389 -395.81643 0 318200 -395.81663 -395.81663 -0.91127675 5.9978118 -2.5150243 -6.2166178 -395.81663 0 318300 -395.81663 -395.81663 0.45387231 -0.41553223 0.67227783 1.1048713 -395.81663 0 318400 -395.81663 -395.81663 0.37468776 0.39004039 0.15065271 0.58337017 -395.81663 0 318490 -395.81663 -395.81663 -0.020291569 -0.034429642 0.0006812483 -0.027126314 -395.81663 0 Loop time of 0.544319 on 1 procs for 421 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.814406823 -395.816632488 -395.816632488 Force two-norm initial, final = 0.537278 4.19788e-05 Force max component initial, final = 0.50089 3.00914e-05 Final line search alpha, max atom move = 1 3.00914e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44792 | 0.44792 | 0.44792 | 0.0 | 82.29 Neigh | 0.022564 | 0.022564 | 0.022564 | 0.0 | 4.15 Comm | 0.02496 | 0.02496 | 0.02496 | 0.0 | 4.59 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.01 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.07 Other | | 0.04841 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318490 -395.92416 -395.92416 -197.03163 164.34783 -78.473673 -676.96903 -395.92416 0 318500 -395.92645 -395.92645 -30.525043 -304.10031 -55.520031 268.04521 -395.92645 0 318600 -395.92708 -395.92708 -0.3406188 -0.83671893 -0.26685891 0.081721431 -395.92708 0 318700 -395.92708 -395.92708 0.007326831 -0.099323447 0.046553665 0.074750275 -395.92708 0 318800 -395.92708 -395.92708 -0.00027766883 -0.0025823772 0.0018768543 -0.00012748366 -395.92708 0 318900 -395.92708 -395.92708 -6.8961157e-06 -6.6233487e-06 -7.0287126e-06 -7.0362856e-06 -395.92708 0 319000 -395.92708 -395.92708 4.3453709e-09 1.1708512e-08 -1.0840659e-08 1.2168259e-08 -395.92708 0 319008 -395.92708 -395.92708 -7.5074872e-09 -8.321235e-09 -1.9083845e-08 4.8826184e-09 -395.92708 0 Loop time of 0.662282 on 1 procs for 518 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 = -395.924159783 -395.927079636 -395.927079636 Force two-norm initial, final = 0.636222 1.88422e-11 Force max component initial, final = 0.591725 1.66769e-11 Final line search alpha, max atom move = 1 1.66769e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55736 | 0.55736 | 0.55736 | 0.0 | 84.16 Neigh | 0.020121 | 0.020121 | 0.020121 | 0.0 | 3.04 Comm | 0.030037 | 0.030037 | 0.030037 | 0.0 | 4.54 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.07 Other | | 0.05413 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319008 -396.04982 -396.04982 -151.4022 291.00869 -39.878938 -705.33635 -396.04982 0 319100 -396.05293 -396.05293 4.4064143 0.67722055 2.4344138 10.107609 -396.05293 0 319200 -396.05295 -396.05295 0.46805116 -0.20985523 1.3835681 0.23044064 -396.05295 0 319300 -396.05295 -396.05295 -0.6873164 -1.0937633 -0.76667735 -0.20150859 -396.05295 0 319400 -396.05295 -396.05295 -0.0024684695 0.028022125 -0.025759081 -0.0096684523 -396.05295 0 319500 -396.05295 -396.05295 -0.00017999178 -0.00025323962 -0.00011165884 -0.00017507687 -396.05295 0 319600 -396.05295 -396.05295 -5.2341133e-07 -8.410384e-07 -2.618048e-07 -4.6739078e-07 -396.05295 0 319700 -396.05295 -396.05295 2.9884939e-09 -7.6086471e-10 6.4042366e-09 3.3221099e-09 -396.05295 0 319733 -396.05295 -396.05295 -4.4278183e-10 1.0606542e-09 -1.3652581e-09 -1.0237416e-09 -396.05295 0 Loop time of 0.90338 on 1 procs for 725 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 = -396.049822802 -396.05294861 -396.05294861 Force two-norm initial, final = 0.692519 2.68326e-12 Force max component initial, final = 0.616342 1.19282e-12 Final line search alpha, max atom move = 1 1.19282e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74774 | 0.74774 | 0.74774 | 0.0 | 82.77 Neigh | 0.051658 | 0.051658 | 0.051658 | 0.0 | 5.72 Comm | 0.022714 | 0.022714 | 0.022714 | 0.0 | 2.51 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.08 Other | | 0.0804 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319733 -396.18304 -396.18304 -98.535573 397.76204 3.0652695 -696.43403 -396.18304 0 319800 -396.18604 -396.18604 61.320251 19.875151 90.386067 73.699535 -396.18604 0 319900 -396.18613 -396.18613 -0.89219334 -0.12158155 0.0067395244 -2.561738 -396.18613 0 320000 -396.18614 -396.18614 -0.05668779 -0.061359237 -0.14558962 0.036885487 -396.18614 0 320100 -396.18614 -396.18614 0.0032907132 0.0026389062 -0.0039407238 0.011173957 -396.18614 0 320200 -396.18614 -396.18614 -2.3649333e-07 -2.0558137e-06 1.2301103e-06 1.1622337e-07 -396.18614 0 320300 -396.18614 -396.18614 -7.3039192e-09 2.6129349e-09 1.0254923e-07 -1.2707392e-07 -396.18614 0 320380 -396.18614 -396.18614 -3.5399813e-08 -3.7469717e-08 -2.1104808e-08 -4.7624915e-08 -396.18614 0 Loop time of 0.961525 on 1 procs for 647 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.183038208 -396.186135494 -396.186135494 Force two-norm initial, final = 0.725677 6.1038e-11 Force max component initial, final = 0.608425 4.16158e-11 Final line search alpha, max atom move = 1 4.16158e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77132 | 0.77132 | 0.77132 | 0.0 | 80.22 Neigh | 0.044329 | 0.044329 | 0.044329 | 0.0 | 4.61 Comm | 0.034642 | 0.034642 | 0.034642 | 0.0 | 3.60 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.08 Other | | 0.1104 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320380 -396.31609 -396.31609 -84.16777 407.21677 33.682548 -693.40263 -396.31609 0 320400 -396.3188 -396.3188 94.720015 174.73715 -31.724874 141.14777 -396.3188 0 320500 -396.3191 -396.3191 -0.99660715 -1.0390877 -0.80550853 -1.1452252 -396.3191 0 320600 -396.3191 -396.3191 -0.035457825 0.27993211 -0.39896513 0.012659541 -396.3191 0 320700 -396.3191 -396.3191 -0.0029683401 -0.01209681 -0.022595095 0.025786884 -396.3191 0 320800 -396.3191 -396.3191 1.1360743e-05 1.3385297e-05 9.2335915e-06 1.1463341e-05 -396.3191 0 320900 -396.3191 -396.3191 4.3702982e-09 1.2116924e-08 9.4987537e-09 -8.5047827e-09 -396.3191 0 320962 -396.3191 -396.3191 -1.8625212e-09 1.1312652e-09 1.4813658e-09 -8.2001946e-09 -396.3191 0 Loop time of 0.604479 on 1 procs for 582 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 = -396.316088559 -396.319102296 -396.319102296 Force two-norm initial, final = 0.728499 7.79408e-12 Force max component initial, final = 0.605679 7.16455e-12 Final line search alpha, max atom move = 1 7.16455e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50869 | 0.50869 | 0.50869 | 0.0 | 84.15 Neigh | 0.02387 | 0.02387 | 0.02387 | 0.0 | 3.95 Comm | 0.0179 | 0.0179 | 0.0179 | 0.0 | 2.96 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.10 Other | | 0.05324 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320962 -396.44214 -396.44214 -60.996758 342.83832 67.31152 -593.14011 -396.44214 0 321000 -396.44392 -396.44392 51.063244 65.092144 5.7501731 82.347415 -396.44392 0 321100 -396.44399 -396.44399 -1.2680623 -3.1311588 -1.1213747 0.44834657 -396.44399 0 321200 -396.44399 -396.44399 -0.021478121 1.2156307 -1.3793753 0.099310272 -396.44399 0 321300 -396.44399 -396.44399 -0.77306442 -1.2593292 -0.33479844 -0.72506559 -396.44399 0 321400 -396.44399 -396.44399 0.00014204825 0.0033271691 0.0094389321 -0.012339956 -396.44399 0 321500 -396.44399 -396.44399 3.1057245e-05 6.6404428e-05 -2.5716461e-05 5.2483767e-05 -396.44399 0 321600 -396.44399 -396.44399 -2.8969397e-06 -6.9033877e-07 -1.4016755e-05 6.0162749e-06 -396.44399 0 321700 -396.44399 -396.44399 2.8826774e-09 1.6061423e-09 -1.3083628e-08 2.0125518e-08 -396.44399 0 321768 -396.44399 -396.44399 -7.098905e-10 -1.8561494e-09 -1.74876e-09 1.475238e-09 -396.44399 0 Loop time of 1.62028 on 1 procs for 806 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.442139434 -396.443987998 -396.443987998 Force two-norm initial, final = 0.620507 3.86753e-12 Force max component initial, final = 0.518034 1.62055e-12 Final line search alpha, max atom move = 1 1.62055e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3994 | 1.3994 | 1.3994 | 0.0 | 86.37 Neigh | 0.029687 | 0.029687 | 0.029687 | 0.0 | 1.83 Comm | 0.048644 | 0.048644 | 0.048644 | 0.0 | 3.00 Output | 0.0094659 | 0.0094659 | 0.0094659 | 0.0 | 0.58 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.06 Other | | 0.1322 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321768 -396.55052 -396.55052 -23.69846 261.33979 125.74154 -458.17671 -396.55052 0 321800 -396.55131 -396.55131 -8.4788409 31.872396 -24.722968 -32.585951 -396.55131 0 321900 -396.55137 -396.55137 2.947766 5.037688 1.6125498 2.1930602 -396.55137 0 322000 -396.55137 -396.55137 -0.053646377 -0.090725003 -0.083617684 0.013403555 -396.55137 0 322100 -396.55137 -396.55137 -0.041162109 0.068110072 -0.023746895 -0.1678495 -396.55137 0 322200 -396.55137 -396.55137 -0.00010190969 -8.9371376e-05 -7.8295417e-05 -0.00013806227 -396.55137 0 322291 -396.55137 -396.55137 1.9842707e-05 2.0079241e-05 2.7440661e-05 1.200822e-05 -396.55137 0 Loop time of 0.661276 on 1 procs for 523 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 = -396.550523436 -396.55137253 -396.55137253 Force two-norm initial, final = 0.483142 3.15459e-08 Force max component initial, final = 0.40013 2.39626e-08 Final line search alpha, max atom move = 1 2.39626e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54838 | 0.54838 | 0.54838 | 0.0 | 82.93 Neigh | 0.022815 | 0.022815 | 0.022815 | 0.0 | 3.45 Comm | 0.016338 | 0.016338 | 0.016338 | 0.0 | 2.47 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.09 Other | | 0.07306 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 44 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 : 322291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322291 -396.63595 -396.63595 -34.607712 127.96403 177.66068 -409.44784 -396.63595 0 322300 -396.63634 -396.63634 30.119848 129.87935 -17.23922 -22.280581 -396.63634 0 322400 -396.63656 -396.63656 0.31759178 0.28474413 0.24513103 0.42290018 -396.63656 0 322500 -396.63656 -396.63656 -0.010827928 0.0025816105 0.0053673285 -0.040432723 -396.63656 0 322600 -396.63656 -396.63656 0.00054574728 0.0018035541 0.0012001944 -0.0013665066 -396.63656 0 322700 -396.63656 -396.63656 -5.9421517e-05 -3.3981132e-05 -8.5342986e-05 -5.8940432e-05 -396.63656 0 322800 -396.63656 -396.63656 7.8974477e-10 3.5275099e-09 5.3003154e-09 -6.458591e-09 -396.63656 0 322900 -396.63656 -396.63656 -5.4548598e-09 5.9799499e-09 -1.5576411e-08 -6.7681179e-09 -396.63656 0 322985 -396.63656 -396.63656 -1.2008778e-09 -2.4715544e-11 -5.9099877e-10 -2.9869192e-09 -396.63656 0 Loop time of 0.860651 on 1 procs for 694 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.635945795 -396.636560783 -396.636560783 Force two-norm initial, final = 0.411898 3.38915e-12 Force max component initial, final = 0.357562 2.60893e-12 Final line search alpha, max atom move = 1 2.60893e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7103 | 0.7103 | 0.7103 | 0.0 | 82.53 Neigh | 0.046258 | 0.046258 | 0.046258 | 0.0 | 5.37 Comm | 0.021346 | 0.021346 | 0.021346 | 0.0 | 2.48 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.09 Other | | 0.0818 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322985 -396.6983 -396.6983 -54.451401 -19.429545 221.80333 -365.72799 -396.6983 0 323000 -396.69872 -396.69872 104.79795 184.94516 -1.7176839 131.16637 -396.69872 0 323100 -396.69884 -396.69884 -0.69077824 -1.8188665 1.1569913 -1.4104595 -396.69884 0 323200 -396.69884 -396.69884 -0.63249363 -1.0728251 -1.5157057 0.69104997 -396.69884 0 323300 -396.69884 -396.69884 -0.40725897 0.2713428 -1.0673584 -0.42576128 -396.69884 0 323400 -396.69884 -396.69884 -0.058784794 -0.1646486 -0.30102584 0.28932005 -396.69884 0 323500 -396.69884 -396.69884 0.090396726 0.064995457 0.12820231 0.077992414 -396.69884 0 323600 -396.69884 -396.69884 -0.014681627 -0.002186105 -0.01507665 -0.026782125 -396.69884 0 323700 -396.69884 -396.69884 0.00042688808 0.00027421084 0.0006888899 0.00031756349 -396.69884 0 323800 -396.69884 -396.69884 2.3786849e-08 3.6030102e-08 1.7473479e-08 1.7856966e-08 -396.69884 0 323900 -396.69884 -396.69884 7.4140142e-08 5.7717622e-08 8.3160604e-08 8.1542199e-08 -396.69884 0 323981 -396.69884 -396.69884 -1.8543435e-08 -2.4792016e-08 -2.8559777e-08 -2.2785125e-09 -396.69884 0 Loop time of 1.3666 on 1 procs for 996 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.69830182 -396.698842557 -396.698842557 Force two-norm initial, final = 0.379356 3.44567e-11 Force max component initial, final = 0.319366 2.49337e-11 Final line search alpha, max atom move = 1 2.49337e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1459 | 1.1459 | 1.1459 | 0.0 | 83.85 Neigh | 0.06242 | 0.06242 | 0.06242 | 0.0 | 4.57 Comm | 0.04616 | 0.04616 | 0.04616 | 0.0 | 3.38 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.08 Other | | 0.1108 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323981 -396.73827 -396.73827 -56.921268 -147.72815 259.06692 -282.10257 -396.73827 0 324000 -396.73859 -396.73859 -4.6501926 -1.5408399 -1.5325138 -10.877224 -396.73859 0 324100 -396.73865 -396.73865 0.15076562 0.22487174 -0.33852781 0.56595292 -396.73865 0 324200 -396.73865 -396.73865 0.013626658 -0.36061285 0.049567665 0.35192515 -396.73865 0 324300 -396.73865 -396.73865 0.37914523 0.37547267 0.4047199 0.35724313 -396.73865 0 324400 -396.73865 -396.73865 -0.00032624036 -0.0013144791 -0.0039064909 0.004242249 -396.73865 0 324500 -396.73865 -396.73865 -4.5265025e-06 0.00019980047 -7.2269329e-06 -0.00020615305 -396.73865 0 324600 -396.73865 -396.73865 -5.9413697e-08 1.3883787e-07 -4.7585427e-07 1.5877531e-07 -396.73865 0 324700 -396.73865 -396.73865 -4.0872962e-09 -3.0123405e-09 -8.2429027e-09 -1.0066454e-09 -396.73865 0 324772 -396.73865 -396.73865 -2.7525651e-09 -3.7193541e-09 -1.7480189e-09 -2.7903222e-09 -396.73865 0 Loop time of 0.897009 on 1 procs for 791 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.738272862 -396.738652516 -396.738652516 Force two-norm initial, final = 0.362268 5.19104e-12 Force max component initial, final = 0.246324 3.24771e-12 Final line search alpha, max atom move = 1 3.24771e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76674 | 0.76674 | 0.76674 | 0.0 | 85.48 Neigh | 0.016881 | 0.016881 | 0.016881 | 0.0 | 1.88 Comm | 0.036503 | 0.036503 | 0.036503 | 0.0 | 4.07 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.09 Other | | 0.07588 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324772 -396.75601 -396.75601 -49.155476 -260.24243 276.70284 -163.92684 -396.75601 0 324800 -396.75619 -396.75619 -4.3166443 -2.5350307 -14.872474 4.4575715 -396.75619 0 324900 -396.7562 -396.7562 2.4144729 0.9066336 0.91319955 5.4235854 -396.7562 0 325000 -396.7562 -396.7562 0.75967736 1.8099968 -0.10883735 0.57787263 -396.7562 0 325100 -396.7562 -396.7562 0.76821861 2.003892 0.11113791 0.1896259 -396.7562 0 325200 -396.7562 -396.7562 -0.0047250076 -0.0061357123 -0.0089315708 0.00089226034 -396.7562 0 325300 -396.7562 -396.7562 -0.0015561312 -0.0017097424 -0.0019545461 -0.001004105 -396.7562 0 325321 -396.7562 -396.7562 0.0015009677 0.00016987834 0.002510095 0.0018229297 -396.7562 0 Loop time of 0.685788 on 1 procs for 549 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 = -396.756014868 -396.756202029 -396.756202029 Force two-norm initial, final = 0.362962 2.7189e-06 Force max component initial, final = 0.241593 2.19099e-06 Final line search alpha, max atom move = 1 2.19099e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59163 | 0.59163 | 0.59163 | 0.0 | 86.27 Neigh | 0.0097065 | 0.0097065 | 0.0097065 | 0.0 | 1.42 Comm | 0.016101 | 0.016101 | 0.016101 | 0.0 | 2.35 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.08 Other | | 0.06766 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325321 -396.75125 -396.75125 -64.073363 -373.59356 252.5636 -71.190132 -396.75125 0 325400 -396.75136 -396.75136 -1.3777883 1.2908645 -1.6810303 -3.7431991 -396.75136 0 325500 -396.75136 -396.75136 -0.072990504 -0.055088723 -0.10376902 -0.06011377 -396.75136 0 325600 -396.75136 -396.75136 -0.00076246827 0.0026648487 -0.0051345123 0.00018225879 -396.75136 0 325700 -396.75136 -396.75136 0.00086234347 0.0016482682 0.0014639857 -0.00052522349 -396.75136 0 325800 -396.75136 -396.75136 -6.8260445e-09 -2.4954418e-08 1.0753358e-07 -1.030573e-07 -396.75136 0 325900 -396.75136 -396.75136 5.1179138e-09 1.1215739e-08 -7.6963908e-09 1.1834393e-08 -396.75136 0 325913 -396.75136 -396.75136 -2.4465313e-09 9.5827549e-10 -2.9548847e-09 -5.3429848e-09 -396.75136 0 Loop time of 0.589178 on 1 procs for 592 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.751248391 -396.751364109 -396.751364109 Force two-norm initial, final = 0.399462 6.74618e-12 Force max component initial, final = 0.326173 4.66467e-12 Final line search alpha, max atom move = 1 4.66467e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51072 | 0.51072 | 0.51072 | 0.0 | 86.68 Neigh | 0.0072763 | 0.0072763 | 0.0072763 | 0.0 | 1.23 Comm | 0.016866 | 0.016866 | 0.016866 | 0.0 | 2.86 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.11 Other | | 0.05357 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325913 -396.72391 -396.72391 -90.673015 -466.98823 209.58323 -14.614044 -396.72391 0 326000 -396.72402 -396.72402 0.094368604 0.25186854 -0.0094970368 0.040734309 -396.72402 0 326100 -396.72402 -396.72402 0.031299618 0.032147528 0.035437662 0.026313665 -396.72402 0 326200 -396.72402 -396.72402 0.018233877 0.016659244 -0.040193257 0.078235645 -396.72402 0 326300 -396.72402 -396.72402 -0.00010456702 -0.0016011598 -0.0018394769 0.0031269357 -396.72402 0 326400 -396.72402 -396.72402 -5.6434685e-06 -1.7317107e-05 4.9752205e-06 -4.588519e-06 -396.72402 0 326417 -396.72402 -396.72402 -1.1727569e-07 -8.3811186e-08 -1.7237846e-07 -9.5637413e-08 -396.72402 0 Loop time of 0.646687 on 1 procs for 504 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.723905924 -396.724024224 -396.724024224 Force two-norm initial, final = 0.447876 3.98953e-10 Force max component initial, final = 0.407693 1.50448e-10 Final line search alpha, max atom move = 1 1.50448e-10 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57315 | 0.57315 | 0.57315 | 0.0 | 88.63 Neigh | 0.0020132 | 0.0020132 | 0.0020132 | 0.0 | 0.31 Comm | 0.014724 | 0.014724 | 0.014724 | 0.0 | 2.28 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.08 Other | | 0.05615 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326417 -396.66861 -396.66861 180.92346 118.95493 -64.170881 487.98633 -396.66861 0 326500 -396.66945 -396.66945 15.375488 32.875709 -8.7198883 21.970644 -396.66945 0 326600 -396.66946 -396.66946 2.2551809 2.5263939 2.9789665 1.2601822 -396.66946 0 326700 -396.66946 -396.66946 -1.8195211 -0.34017077 -0.53947722 -4.5789154 -396.66946 0 326800 -396.66946 -396.66946 0.069967513 0.5066656 -0.32484445 0.028081387 -396.66946 0 326900 -396.66946 -396.66946 -0.00094021438 -0.0027845311 0.00032427642 -0.00036038849 -396.66946 0 327000 -396.66946 -396.66946 -2.9049268e-05 -0.0004459094 0.00014429972 0.00021446188 -396.66946 0 327100 -396.66946 -396.66946 -5.8797018e-07 -1.0281191e-05 1.0036899e-05 -1.5196186e-06 -396.66946 0 327200 -396.66946 -396.66946 2.4506048e-09 4.9380957e-09 2.8354643e-10 2.1301722e-09 -396.66946 0 327300 -396.66946 -396.66946 1.8242184e-09 -2.084517e-08 5.3387087e-09 2.0979117e-08 -396.66946 0 327309 -396.66946 -396.66946 2.5802776e-08 1.8130523e-08 2.7431045e-08 3.1846759e-08 -396.66946 0 Loop time of 1.18258 on 1 procs for 892 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.66860685 -396.669461912 -396.669461912 Force two-norm initial, final = 0.453448 4.01095e-11 Force max component initial, final = 0.425997 2.77989e-11 Final line search alpha, max atom move = 1 2.77989e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0254 | 1.0254 | 1.0254 | 0.0 | 86.71 Neigh | 0.029387 | 0.029387 | 0.029387 | 0.0 | 2.49 Comm | 0.027938 | 0.027938 | 0.027938 | 0.0 | 2.36 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.08 Other | | 0.09865 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327309 -396.60943 -396.60943 -46.936572 -470.73539 168.73177 161.1939 -396.60943 0 327400 -396.60958 -396.60958 1.4740968 3.1073348 1.2342014 0.080754034 -396.60958 0 327500 -396.60958 -396.60958 1.1632957 -0.45400826 1.586518 2.3573774 -396.60958 0 327600 -396.60958 -396.60958 0.88535427 1.8850405 -0.39716709 1.1681894 -396.60958 0 327700 -396.60958 -396.60958 0.41779604 0.10792393 0.82179681 0.32366738 -396.60958 0 327800 -396.60958 -396.60958 0.13416824 0.20743064 0.079408901 0.11566517 -396.60958 0 327900 -396.60958 -396.60958 0.025285743 -0.032568712 0.062422914 0.046003027 -396.60958 0 328000 -396.60958 -396.60958 0.02031759 0.044910697 0.0020100877 0.014031985 -396.60958 0 328100 -396.60958 -396.60958 -6.0081596e-05 -6.410146e-05 -6.8865091e-05 -4.7278237e-05 -396.60958 0 328200 -396.60958 -396.60958 1.7251695e-08 -3.5951808e-08 -4.4076305e-08 1.317832e-07 -396.60958 0 328288 -396.60958 -396.60958 1.5054268e-09 1.1653119e-08 -7.0068952e-09 -1.2994338e-10 -396.60958 0 Loop time of 1.56471 on 1 procs for 979 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.609432809 -396.609578877 -396.609578877 Force two-norm initial, final = 0.459206 1.32319e-11 Force max component initial, final = 0.410991 1.01771e-11 Final line search alpha, max atom move = 1 1.01771e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.33 | 1.33 | 1.33 | 0.0 | 85.00 Neigh | 0.010786 | 0.010786 | 0.010786 | 0.0 | 0.69 Comm | 0.044428 | 0.044428 | 0.044428 | 0.0 | 2.84 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.07 Other | | 0.1782 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 328288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328288 -396.53393 -396.53393 57.838713 -385.67704 144.71997 414.4732 -396.53393 0 328300 -396.53451 -396.53451 21.119001 -1.2764003 2.6370046 61.996398 -396.53451 0 328400 -396.53465 -396.53465 -0.43349996 -1.7360965 1.211887 -0.77629039 -396.53465 0 328500 -396.53465 -396.53465 0.43791638 1.1008401 0.38473383 -0.17182479 -396.53465 0 328600 -396.53465 -396.53465 -0.019895509 -0.090207022 0.33184103 -0.30132054 -396.53465 0 328700 -396.53465 -396.53465 -0.058107379 -0.074381245 -0.059280106 -0.040660785 -396.53465 0 328800 -396.53465 -396.53465 -9.4242331e-05 3.7469743e-05 -0.00023821079 -8.1985949e-05 -396.53465 0 328855 -396.53465 -396.53465 3.4898109e-06 -1.0313821e-05 1.7945844e-05 2.8374094e-06 -396.53465 0 Loop time of 0.782367 on 1 procs for 567 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 = -396.533932274 -396.534654064 -396.534654064 Force two-norm initial, final = 0.516889 1.87647e-08 Force max component initial, final = 0.361857 1.56667e-08 Final line search alpha, max atom move = 1 1.56667e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68136 | 0.68136 | 0.68136 | 0.0 | 87.09 Neigh | 0.014893 | 0.014893 | 0.014893 | 0.0 | 1.90 Comm | 0.017031 | 0.017031 | 0.017031 | 0.0 | 2.18 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.08 Other | | 0.06834 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 328855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328855 -396.45494 -396.45494 150.0037 -286.07375 119.97394 616.1109 -396.45494 0 328900 -396.45659 -396.45659 -63.151229 -52.584776 -49.639745 -87.229165 -396.45659 0 329000 -396.45663 -396.45663 -0.51832005 -0.82630842 -0.37891527 -0.34973645 -396.45663 0 329100 -396.45663 -396.45663 -0.013114629 -0.012748669 0.0040103568 -0.030605576 -396.45663 0 329200 -396.45663 -396.45663 -0.022920014 -0.0060777253 -0.060908433 -0.0017738826 -396.45663 0 329300 -396.45663 -396.45663 3.4276692e-05 -1.6034703e-06 6.8422195e-05 3.6011351e-05 -396.45663 0 329400 -396.45663 -396.45663 8.7414912e-09 1.1270551e-08 5.4322716e-10 1.4410695e-08 -396.45663 0 329455 -396.45663 -396.45663 1.6286204e-09 1.8054178e-09 1.0995941e-09 1.9808491e-09 -396.45663 0 Loop time of 0.864441 on 1 procs for 600 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.454940336 -396.456632248 -396.456632248 Force two-norm initial, final = 0.617545 3.36629e-12 Force max component initial, final = 0.537928 1.7292e-12 Final line search alpha, max atom move = 1 1.7292e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75051 | 0.75051 | 0.75051 | 0.0 | 86.82 Neigh | 0.022778 | 0.022778 | 0.022778 | 0.0 | 2.64 Comm | 0.031512 | 0.031512 | 0.031512 | 0.0 | 3.65 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.08 Other | | 0.05884 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329455 -396.38213 -396.38213 156.52735 -220.53178 104.24447 585.86934 -396.38213 0 329500 -396.38361 -396.38361 -10.645204 -16.573268 -30.284392 14.922048 -396.38361 0 329600 -396.38369 -396.38369 -2.8757905 -8.7339138 -1.29262 1.3991623 -396.38369 0 329700 -396.38369 -396.38369 0.50982125 0.42294075 1.2902894 -0.18376642 -396.38369 0 329800 -396.3837 -396.3837 0.23454196 0.081858602 0.060197432 0.56156984 -396.3837 0 329887 -396.3837 -396.3837 0.00015428021 0.00060575647 -0.00066617205 0.0005232562 -396.3837 0 Loop time of 0.696644 on 1 procs for 432 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.382132997 -396.383695126 -396.383695126 Force two-norm initial, final = 0.569827 1.41988e-06 Force max component initial, final = 0.511596 5.81791e-07 Final line search alpha, max atom move = 1 5.81791e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55787 | 0.55787 | 0.55787 | 0.0 | 80.08 Neigh | 0.03826 | 0.03826 | 0.03826 | 0.0 | 5.49 Comm | 0.043981 | 0.043981 | 0.043981 | 0.0 | 6.31 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.07 Other | | 0.05596 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329887 -396.31948 -396.31948 122.96187 -196.43276 93.323122 471.99526 -396.31948 0 329900 -396.32035 -396.32035 -6.9907213 -14.525887 -23.772149 17.325872 -396.32035 0 330000 -396.32052 -396.32052 -2.4728029 -2.7314952 -2.5848681 -2.1020452 -396.32052 0 330100 -396.32052 -396.32052 -0.46866992 -1.1157005 0.42097342 -0.71128273 -396.32052 0 330200 -396.32053 -396.32053 -0.5470169 -1.5945143 -0.57919906 0.53266268 -396.32053 0 330300 -396.32053 -396.32053 0.011007332 0.1187229 0.022152786 -0.1078537 -396.32053 0 330400 -396.32053 -396.32053 0.0025390241 0.003021485 0.002181206 0.0024143813 -396.32053 0 330500 -396.32053 -396.32053 -8.7968604e-05 5.0986566e-05 -0.00020461883 -0.00011027355 -396.32053 0 330589 -396.32053 -396.32053 -1.7376547e-06 -5.6274053e-07 -1.3457788e-06 -3.3044447e-06 -396.32053 0 Loop time of 0.838774 on 1 procs for 702 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.319478051 -396.320525169 -396.320525169 Force two-norm initial, final = 0.466976 3.21139e-09 Force max component initial, final = 0.412218 2.88563e-09 Final line search alpha, max atom move = 1 2.88563e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72159 | 0.72159 | 0.72159 | 0.0 | 86.03 Neigh | 0.024687 | 0.024687 | 0.024687 | 0.0 | 2.94 Comm | 0.022259 | 0.022259 | 0.022259 | 0.0 | 2.65 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.09 Other | | 0.06932 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330589 -396.26892 -396.26892 29.592876 -281.11657 69.807109 300.08809 -396.26892 0 330600 -396.26931 -396.26931 -13.110388 -23.136856 -21.571474 5.3771652 -396.26931 0 330700 -396.26938 -396.26938 1.5729012 5.1924888 -1.9074917 1.4337065 -396.26938 0 330800 -396.26938 -396.26938 1.2217706 3.6997136 -0.44761538 0.41321353 -396.26938 0 330900 -396.26938 -396.26938 0.8063851 2.3647055 0.047602461 0.0068473814 -396.26938 0 331000 -396.26938 -396.26938 0.12277986 0.20446622 0.11756352 0.046309832 -396.26938 0 331085 -396.26938 -396.26938 0.00061722617 0.0010237019 -0.00076952709 0.0015975037 -396.26938 0 Loop time of 0.55787 on 1 procs for 496 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.268920155 -396.269383917 -396.269383917 Force two-norm initial, final = 0.371478 2.5069e-06 Force max component initial, final = 0.262112 1.39518e-06 Final line search alpha, max atom move = 1 1.39518e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47189 | 0.47189 | 0.47189 | 0.0 | 84.59 Neigh | 0.019675 | 0.019675 | 0.019675 | 0.0 | 3.53 Comm | 0.016042 | 0.016042 | 0.016042 | 0.0 | 2.88 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.10 Other | | 0.04959 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331085 -396.2318 -396.2318 -26.279807 -272.37095 38.504883 155.02664 -396.2318 0 331100 -396.23194 -396.23194 1.1074776 -44.035196 34.269816 13.087813 -396.23194 0 331200 -396.23195 -396.23195 2.6457997 2.1399997 1.427228 4.3701715 -396.23195 0 331300 -396.23195 -396.23195 2.3061554 0.56325042 2.0328087 4.322407 -396.23195 0 331400 -396.23195 -396.23195 1.2889148 1.2652887 2.2173247 0.38413085 -396.23195 0 331500 -396.23195 -396.23195 -0.18454512 -0.062900081 -0.40815856 -0.082576725 -396.23195 0 331600 -396.23195 -396.23195 -0.13112996 -0.31295942 0.045443592 -0.12587406 -396.23195 0 331700 -396.23195 -396.23195 -0.15374101 -0.22882531 0.09812595 -0.33052367 -396.23195 0 331800 -396.23195 -396.23195 -0.01394529 -0.00046534893 -0.0099977346 -0.031372786 -396.23195 0 331900 -396.23195 -396.23195 -3.3240555e-07 -8.0041881e-07 4.5005017e-07 -6.4684803e-07 -396.23195 0 331918 -396.23195 -396.23195 -3.0865045e-05 1.6609055e-05 -0.00011495027 5.7460834e-06 -396.23195 0 Loop time of 0.861649 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.231802096 -396.231950388 -396.231950388 Force two-norm initial, final = 0.278634 1.02036e-07 Force max component initial, final = 0.237912 1.00401e-07 Final line search alpha, max atom move = 1 1.00401e-07 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.756 | 0.756 | 0.756 | 0.0 | 87.74 Neigh | 0.0023708 | 0.0023708 | 0.0023708 | 0.0 | 0.28 Comm | 0.023701 | 0.023701 | 0.023701 | 0.0 | 2.75 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.11 Other | | 0.07845 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331918 -396.21115 -396.21115 -33.875681 -151.02163 2.9883755 46.406209 -396.21115 0 332000 -396.21117 -396.21117 -0.79634157 -1.2366291 -0.6183855 -0.53401012 -396.21117 0 332083 -396.21117 -396.21117 0.15109977 0.037786213 0.059348266 0.35616483 -396.21117 0 Loop time of 0.178845 on 1 procs for 165 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 = -396.21115061 -396.211172675 -396.211172675 Force two-norm initial, final = 0.138749 0.00032115 Force max component initial, final = 0.131914 0.000311084 Final line search alpha, max atom move = 1 0.000311084 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15326 | 0.15326 | 0.15326 | 0.0 | 85.70 Neigh | 0.0044689 | 0.0044689 | 0.0044689 | 0.0 | 2.50 Comm | 0.0049989 | 0.0049989 | 0.0049989 | 0.0 | 2.80 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.10 Other | | 0.01591 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332083 -396.2092 -396.2092 -24.360398 9.0364885 -32.833747 -49.283935 -396.2092 0 332100 -396.20922 -396.20922 7.0485049 21.557751 -0.89622767 0.48399153 -396.20922 0 332200 -396.20922 -396.20922 -0.056128219 -0.13352133 0.015787756 -0.050651082 -396.20922 0 332300 -396.20922 -396.20922 -0.091610108 -0.032248448 -0.1129568 -0.12962508 -396.20922 0 332371 -396.20922 -396.20922 0.00024995514 0.0002569001 0.00087915027 -0.00038618496 -396.20922 0 Loop time of 0.30705 on 1 procs for 288 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.209203633 -396.20922247 -396.20922247 Force two-norm initial, final = 0.0543072 1.48585e-06 Force max component initial, final = 0.0430476 7.67893e-07 Final line search alpha, max atom move = 1 7.67893e-07 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26567 | 0.26567 | 0.26567 | 0.0 | 86.52 Neigh | 0.0044606 | 0.0044606 | 0.0044606 | 0.0 | 1.45 Comm | 0.008667 | 0.008667 | 0.008667 | 0.0 | 2.82 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.10 Other | | 0.02787 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332371 -396.22626 -396.22626 -22.955347 146.84172 -66.108729 -149.59903 -396.22626 0 332400 -396.22639 -396.22639 -6.1768072 -5.1121941 -9.9679908 -3.4502368 -396.22639 0 332500 -396.2264 -396.2264 0.46707431 0.35887147 0.47660831 0.56574316 -396.2264 0 332600 -396.2264 -396.2264 0.035318071 0.0095823188 0.11273115 -0.016359257 -396.2264 0 332700 -396.2264 -396.2264 0.026115136 0.026052504 0.004865273 0.047427632 -396.2264 0 332800 -396.2264 -396.2264 0.000586928 -0.0011823064 0.00076405263 0.0021790378 -396.2264 0 332900 -396.2264 -396.2264 3.8040974e-07 2.8193096e-07 4.7599488e-07 3.8330337e-07 -396.2264 0 332965 -396.2264 -396.2264 2.7944524e-09 2.3999304e-09 4.2835112e-09 1.6999155e-09 -396.2264 0 Loop time of 0.666472 on 1 procs for 594 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.226258516 -396.226403386 -396.226403386 Force two-norm initial, final = 0.195931 5.87358e-12 Force max component initial, final = 0.130666 3.74139e-12 Final line search alpha, max atom move = 1 3.74139e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57838 | 0.57838 | 0.57838 | 0.0 | 86.78 Neigh | 0.01071 | 0.01071 | 0.01071 | 0.0 | 1.61 Comm | 0.018129 | 0.018129 | 0.018129 | 0.0 | 2.72 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.10 Other | | 0.05846 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 332965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332965 -396.26133 -396.26133 -59.270644 186.43848 -92.449835 -271.80058 -396.26133 0 333000 -396.26177 -396.26177 -3.1072806 -12.380724 -3.7230729 6.7819547 -396.26177 0 333100 -396.2618 -396.2618 -8.2262553 -6.9889872 -8.6280679 -9.0617109 -396.2618 0 333200 -396.2618 -396.2618 0.23989346 0.054014371 0.30069961 0.36496641 -396.2618 0 333300 -396.2618 -396.2618 0.15529796 0.21790239 0.092963798 0.15502768 -396.2618 0 333400 -396.2618 -396.2618 4.883045e-07 -0.00026516169 0.0003080499 -4.1423288e-05 -396.2618 0 333500 -396.2618 -396.2618 -4.5145528e-08 -5.4044842e-07 -8.9662221e-07 1.301634e-06 -396.2618 0 333600 -396.2618 -396.2618 2.1334157e-08 2.6129304e-08 2.1563588e-08 1.630958e-08 -396.2618 0 333700 -396.2618 -396.2618 3.7498253e-10 3.6913893e-10 9.3013514e-10 -1.7432647e-10 -396.2618 0 333713 -396.2618 -396.2618 -2.692084e-09 -4.8153832e-09 -1.5059868e-09 -1.7548819e-09 -396.2618 0 Loop time of 0.886039 on 1 procs for 748 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.261330086 -396.261800966 -396.261800966 Force two-norm initial, final = 0.307043 4.95322e-12 Force max component initial, final = 0.237392 4.20493e-12 Final line search alpha, max atom move = 1 4.20493e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74289 | 0.74289 | 0.74289 | 0.0 | 83.84 Neigh | 0.029983 | 0.029983 | 0.029983 | 0.0 | 3.38 Comm | 0.032069 | 0.032069 | 0.032069 | 0.0 | 3.62 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.09 Other | | 0.08017 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 333713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333713 -396.31388 -396.31388 -126.2656 140.11591 -110.43624 -408.47647 -396.31388 0 333800 -396.31491 -396.31491 -28.828856 -6.592098 -7.4683175 -72.426153 -396.31491 0 333900 -396.31492 -396.31492 -0.043858693 -0.077290753 -0.0058441007 -0.048441225 -396.31492 0 334000 -396.31492 -396.31492 -0.013897524 -0.01135996 -0.013950474 -0.016382137 -396.31492 0 334099 -396.31492 -396.31492 -0.00032686186 9.5166819e-05 -1.2220048e-05 -0.0010635324 -396.31492 0 Loop time of 0.528288 on 1 procs for 386 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.313876079 -396.314924929 -396.314924929 Force two-norm initial, final = 0.402855 9.35677e-07 Force max component initial, final = 0.356733 9.28879e-07 Final line search alpha, max atom move = 1 9.28879e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40218 | 0.40218 | 0.40218 | 0.0 | 76.13 Neigh | 0.049896 | 0.049896 | 0.049896 | 0.0 | 9.44 Comm | 0.015121 | 0.015121 | 0.015121 | 0.0 | 2.86 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.08 Other | | 0.06058 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334099 -396.38201 -396.38201 -133.63612 205.98778 -119.54373 -487.35241 -396.38201 0 334100 -396.38208 -396.38208 149.10832 236.72214 118.97209 91.630725 -396.38208 0 334200 -396.3835 -396.3835 0.49089268 2.1920074 -0.43285597 -0.28647335 -396.3835 0 334300 -396.3835 -396.3835 -1.0813506 -1.9788285 -0.73013172 -0.53509151 -396.3835 0 334400 -396.3835 -396.3835 -0.12620684 -0.13156666 -0.1546527 -0.092401158 -396.3835 0 334500 -396.3835 -396.3835 -2.9140397e-05 -0.00036704799 -0.00029317164 0.00057279844 -396.3835 0 334600 -396.3835 -396.3835 -1.0191288e-06 1.9495743e-05 -1.6801587e-05 -5.7515425e-06 -396.3835 0 334624 -396.3835 -396.3835 3.8297783e-08 3.5644499e-09 7.8752273e-08 3.2576626e-08 -396.3835 0 Loop time of 0.634351 on 1 procs for 525 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 = -396.382006734 -396.383499355 -396.383499355 Force two-norm initial, final = 0.489475 1.07354e-10 Force max component initial, final = 0.425546 6.87547e-11 Final line search alpha, max atom move = 1 6.87547e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52795 | 0.52795 | 0.52795 | 0.0 | 83.23 Neigh | 0.029235 | 0.029235 | 0.029235 | 0.0 | 4.61 Comm | 0.026787 | 0.026787 | 0.026787 | 0.0 | 4.22 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.09 Other | | 0.04971 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334624 -396.46031 -396.46031 -104.78585 314.29195 -136.39379 -492.25571 -396.46031 0 334700 -396.46177 -396.46177 14.520435 13.523842 -0.7300028 30.767467 -396.46177 0 334800 -396.46182 -396.46182 -2.169538 -0.92105197 -8.6205213 3.0329594 -396.46182 0 334900 -396.46182 -396.46182 0.16933132 -0.35645175 -0.083335287 0.947781 -396.46182 0 335000 -396.46182 -396.46182 -0.011640256 -0.02108504 -0.003099447 -0.01073628 -396.46182 0 335100 -396.46182 -396.46182 1.9534899e-08 3.0277042e-06 -3.0736859e-06 1.0458645e-07 -396.46182 0 335200 -396.46182 -396.46182 -3.3121969e-10 1.3951636e-09 -1.519253e-09 -8.6956961e-10 -396.46182 0 335238 -396.46182 -396.46182 2.8658098e-09 3.1483807e-09 1.6721796e-09 3.7768692e-09 -396.46182 0 Loop time of 0.705767 on 1 procs for 614 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 = -396.460313397 -396.461824329 -396.461824329 Force two-norm initial, final = 0.538793 5.26849e-12 Force max component initial, final = 0.429747 3.29776e-12 Final line search alpha, max atom move = 1 3.29776e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58043 | 0.58043 | 0.58043 | 0.0 | 82.24 Neigh | 0.043471 | 0.043471 | 0.043471 | 0.0 | 6.16 Comm | 0.020797 | 0.020797 | 0.020797 | 0.0 | 2.95 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.10 Other | | 0.06025 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335238 -396.53934 -396.53934 6.970899 455.5288 -164.51408 -270.10203 -396.53934 0 335300 -396.53985 -396.53985 0.16390518 15.265892 -8.6050276 -6.1691492 -396.53985 0 335400 -396.53987 -396.53987 2.3115699 0.26902535 3.0057723 3.6599121 -396.53987 0 335500 -396.53987 -396.53987 0.50122332 1.2869886 -0.52844332 0.74512466 -396.53987 0 335600 -396.53987 -396.53987 3.0039969 5.2444804 3.2330854 0.53442498 -396.53987 0 335700 -396.53987 -396.53987 -0.043803388 0.63246395 -0.48019324 -0.28368087 -396.53987 0 335800 -396.53987 -396.53987 -0.0089438236 0.0064963339 -0.022759956 -0.010567848 -396.53987 0 335815 -396.53987 -396.53987 -0.0028931334 -0.0090897851 -0.00028649824 0.000696883 -396.53987 0 Loop time of 0.651167 on 1 procs for 577 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.539343896 -396.539866815 -396.539866815 Force two-norm initial, final = 0.489681 1.02958e-05 Force max component initial, final = 0.397623 7.93156e-06 Final line search alpha, max atom move = 1 7.93156e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54449 | 0.54449 | 0.54449 | 0.0 | 83.62 Neigh | 0.031441 | 0.031441 | 0.031441 | 0.0 | 4.83 Comm | 0.01888 | 0.01888 | 0.01888 | 0.0 | 2.90 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.09 Other | | 0.05562 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335815 -396.60436 -396.60436 125.20498 569.18329 -184.77151 -8.7968474 -396.60436 0 335900 -396.60448 -396.60448 1.2691842 1.2609931 0.84424343 1.702316 -396.60448 0 336000 -396.60448 -396.60448 -0.050617552 -0.0046282641 -0.46356929 0.3163449 -396.60448 0 336100 -396.60448 -396.60448 -0.086350384 -0.19336313 -0.26880242 0.20311439 -396.60448 0 336200 -396.60448 -396.60448 -0.048634134 -0.016951875 0.027299504 -0.15625003 -396.60448 0 336300 -396.60448 -396.60448 -5.5965043e-05 0.0011933818 -0.0014248823 6.3605342e-05 -396.60448 0 336400 -396.60448 -396.60448 -5.0641844e-06 7.888928e-06 -6.3820949e-06 -1.6699386e-05 -396.60448 0 336478 -396.60448 -396.60448 -1.3617006e-08 1.7017822e-07 -3.5423519e-07 1.4320595e-07 -396.60448 0 Loop time of 0.69211 on 1 procs for 663 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.604357206 -396.604479746 -396.604479746 Force two-norm initial, final = 0.522556 6.91417e-10 Force max component initial, final = 0.49682 3.09296e-10 Final line search alpha, max atom move = 1 3.09296e-10 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6074 | 0.6074 | 0.6074 | 0.0 | 87.76 Neigh | 0.0027773 | 0.0027773 | 0.0027773 | 0.0 | 0.40 Comm | 0.018811 | 0.018811 | 0.018811 | 0.0 | 2.72 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.10 Other | | 0.0623 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336478 -396.64822 -396.64822 129.88185 528.6092 -218.09901 79.135342 -396.64822 0 336500 -396.64836 -396.64836 -1.9810107 -2.0541051 1.6683291 -5.557256 -396.64836 0 336600 -396.64836 -396.64836 -0.048672285 1.0130975 -1.0316032 -0.12751114 -396.64836 0 336693 -396.64836 -396.64836 -0.0020594314 -0.0056136569 0.027574049 -0.028138686 -396.64836 0 Loop time of 0.239358 on 1 procs for 215 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.648224057 -396.648359328 -396.648359328 Force two-norm initial, final = 0.504398 3.48239e-05 Force max component initial, final = 0.461444 2.45657e-05 Final line search alpha, max atom move = 1 2.45657e-05 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20532 | 0.20532 | 0.20532 | 0.0 | 85.78 Neigh | 0.0057058 | 0.0057058 | 0.0057058 | 0.0 | 2.38 Comm | 0.0066724 | 0.0066724 | 0.0066724 | 0.0 | 2.79 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.11 Other | | 0.02136 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4193 ave 4193 max 4193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 10 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336693 -396.66939 -396.66939 78.545874 403.35875 -250.81022 83.089089 -396.66939 0 336700 -396.66948 -396.66948 5.0469976 22.924021 -3.9961655 -3.786863 -396.66948 0 336800 -396.6695 -396.6695 1.3406465 1.2080575 0.71957393 2.0943081 -396.6695 0 336900 -396.6695 -396.6695 -0.10164514 -0.15190144 0.12614559 -0.27917956 -396.6695 0 337000 -396.6695 -396.6695 -0.056168621 -0.055488701 -0.16304022 0.050023054 -396.6695 0 337100 -396.6695 -396.6695 -2.7793859e-05 4.7957003e-06 -2.4378258e-05 -6.3799019e-05 -396.6695 0 337200 -396.6695 -396.6695 2.6300392e-08 1.404161e-07 1.8572367e-07 -2.472386e-07 -396.6695 0 337300 -396.6695 -396.6695 -1.5644789e-08 -9.4760495e-09 -2.274608e-08 -1.4712237e-08 -396.6695 0 337354 -396.6695 -396.6695 -1.0269238e-09 -5.7543901e-10 7.1410342e-10 -3.2194359e-09 -396.6695 0 Loop time of 0.681363 on 1 procs for 661 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.669389128 -396.669496781 -396.669496781 Force two-norm initial, final = 0.421386 3.77303e-12 Force max component initial, final = 0.352142 2.81074e-12 Final line search alpha, max atom move = 1 2.81074e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59758 | 0.59758 | 0.59758 | 0.0 | 87.70 Neigh | 0.0032437 | 0.0032437 | 0.0032437 | 0.0 | 0.48 Comm | 0.018556 | 0.018556 | 0.018556 | 0.0 | 2.72 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.10 Other | | 0.06115 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 337354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337354 -396.66856 -396.66856 47.959489 282.95227 -241.28192 102.20812 -396.66856 0 337400 -396.66865 -396.66865 -5.1770098 -2.1311521 -14.440478 1.0406007 -396.66865 0 337500 -396.66866 -396.66866 -0.90043757 -2.7083883 3.8627159 -3.8556403 -396.66866 0 337600 -396.66866 -396.66866 1.3784909 1.9959977 1.578671 0.56080389 -396.66866 0 337700 -396.66866 -396.66866 -0.21655674 0.58077608 -0.45917428 -0.771272 -396.66866 0 337800 -396.66866 -396.66866 -0.019741558 -0.028522869 -0.027919073 -0.0027827319 -396.66866 0 337900 -396.66866 -396.66866 0.00026345993 0.00070149213 -0.00011470527 0.00020359292 -396.66866 0 338000 -396.66866 -396.66866 -6.8275746e-06 -1.9095991e-05 -1.3608479e-05 1.2221747e-05 -396.66866 0 338100 -396.66866 -396.66866 2.4094925e-08 -2.1208569e-07 -3.1765951e-08 3.1613641e-07 -396.66866 0 338190 -396.66866 -396.66866 -4.4638123e-09 2.9856728e-09 6.2499489e-09 -2.2627059e-08 -396.66866 0 Loop time of 1.46351 on 1 procs for 836 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 = -396.668555265 -396.668656176 -396.668656176 Force two-norm initial, final = 0.337407 2.11957e-11 Force max component initial, final = 0.24704 1.97551e-11 Final line search alpha, max atom move = 1 1.97551e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2477 | 1.2477 | 1.2477 | 0.0 | 85.25 Neigh | 0.0090036 | 0.0090036 | 0.0090036 | 0.0 | 0.62 Comm | 0.093985 | 0.093985 | 0.093985 | 0.0 | 6.42 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.07 Other | | 0.1117 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 338190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338190 -396.64699 -396.64699 44.089747 168.15113 -202.45131 166.56943 -396.64699 0 338200 -396.64712 -396.64712 8.798942 11.197045 35.087679 -19.887898 -396.64712 0 338300 -396.64715 -396.64715 -2.3066848 -2.8768777 -3.1595182 -0.88365834 -396.64715 0 338400 -396.64715 -396.64715 -0.44250242 -0.43532168 -0.491235 -0.40095059 -396.64715 0 338500 -396.64715 -396.64715 -1.2830041 -0.94932796 -0.89303882 -2.0066456 -396.64715 0 338600 -396.64716 -396.64716 0.18637043 0.0046804688 0.062125972 0.49230484 -396.64716 0 338700 -396.64716 -396.64716 -0.00089029676 -0.0012746851 -0.002799705 0.0014034998 -396.64716 0 338800 -396.64716 -396.64716 -3.1065982e-05 0.00048245952 -0.0003720924 -0.00020356507 -396.64716 0 338900 -396.64716 -396.64716 1.9981165e-08 -7.4427669e-06 6.8425225e-06 6.601879e-07 -396.64716 0 339000 -396.64716 -396.64716 1.7872433e-07 2.2517916e-07 1.3154702e-07 1.7944682e-07 -396.64716 0 339067 -396.64716 -396.64716 -1.0424706e-09 -7.302574e-10 -8.9169442e-10 -1.5054599e-09 -396.64716 0 Loop time of 1.91166 on 1 procs for 877 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.646987495 -396.647155085 -396.647155085 Force two-norm initial, final = 0.274244 2.22962e-12 Force max component initial, final = 0.176765 1.31439e-12 Final line search alpha, max atom move = 1 1.31439e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7199 | 1.7199 | 1.7199 | 0.0 | 89.97 Neigh | 0.0063298 | 0.0063298 | 0.0063298 | 0.0 | 0.33 Comm | 0.038236 | 0.038236 | 0.038236 | 0.0 | 2.00 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.05 Other | | 0.1459 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 339067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339067 -396.60512 -396.60512 44.767336 47.939969 -152.19501 238.55705 -396.60512 0 339100 -396.60534 -396.60534 -24.538835 -42.412191 -4.0247021 -27.179611 -396.60534 0 339200 -396.60538 -396.60538 -0.71505928 -0.88556051 -1.1616975 -0.09791987 -396.60538 0 339300 -396.60538 -396.60538 -1.2579427 -1.1483284 -2.8459037 0.22040402 -396.60538 0 339400 -396.60538 -396.60538 -0.17251401 -0.046840085 -0.11970054 -0.35100142 -396.60538 0 339500 -396.60538 -396.60538 -0.00057251922 -0.011329819 0.012312666 -0.0027004055 -396.60538 0 339600 -396.60538 -396.60538 -8.2656154e-07 -1.4023027e-05 -5.7632113e-06 1.7306554e-05 -396.60538 0 339700 -396.60538 -396.60538 3.3457336e-08 -3.068472e-07 -3.0328787e-07 7.1050708e-07 -396.60538 0 339800 -396.60538 -396.60538 4.9143583e-09 -4.9333383e-08 4.2046477e-08 2.2029981e-08 -396.60538 0 339854 -396.60538 -396.60538 -1.0739188e-08 -2.39879e-08 -5.8838376e-09 -2.3458275e-09 -396.60538 0 Loop time of 1.58769 on 1 procs for 787 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 = -396.605115694 -396.605377205 -396.605377205 Force two-norm initial, final = 0.255351 2.20588e-11 Force max component initial, final = 0.208302 2.09465e-11 Final line search alpha, max atom move = 1 2.09465e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3323 | 1.3323 | 1.3323 | 0.0 | 83.91 Neigh | 0.045728 | 0.045728 | 0.045728 | 0.0 | 2.88 Comm | 0.053249 | 0.053249 | 0.053249 | 0.0 | 3.35 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.06 Other | | 0.1553 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339854 -396.5424 -396.5424 29.622963 -88.39823 -102.97751 280.24462 -396.5424 0 339900 -396.54269 -396.54269 -5.931478 -11.740479 -4.8024761 -1.2514792 -396.54269 0 340000 -396.5427 -396.5427 -2.8584616 -4.3474775 0.4161859 -4.6440932 -396.5427 0 340100 -396.5427 -396.5427 -1.4093833 -3.2001977 -0.39826838 -0.62968388 -396.5427 0 340200 -396.5427 -396.5427 -1.0158416 -0.71862075 -1.5642925 -0.76461162 -396.5427 0 340300 -396.5427 -396.5427 0.1172215 0.15064833 0.063569775 0.13744639 -396.5427 0 340400 -396.5427 -396.5427 -0.00021057617 0.00077880948 -2.2945503e-05 -0.0013875925 -396.5427 0 340500 -396.5427 -396.5427 5.4154513e-07 5.6161481e-06 -1.4268215e-05 1.0276702e-05 -396.5427 0 340600 -396.5427 -396.5427 3.5343983e-07 3.9710149e-07 2.3691173e-07 4.2630626e-07 -396.5427 0 340627 -396.5427 -396.5427 -1.9266011e-09 -1.2726498e-08 4.658943e-09 2.2877517e-09 -396.5427 0 Loop time of 1.44578 on 1 procs for 773 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.542397978 -396.542704835 -396.542704835 Force two-norm initial, final = 0.277691 2.8331e-11 Force max component initial, final = 0.244717 1.11144e-11 Final line search alpha, max atom move = 1 1.11144e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2717 | 1.2717 | 1.2717 | 0.0 | 87.96 Neigh | 0.020431 | 0.020431 | 0.020431 | 0.0 | 1.41 Comm | 0.036788 | 0.036788 | 0.036788 | 0.0 | 2.54 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.06 Other | | 0.1157 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 340627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340627 -396.45824 -396.45824 21.668704 -213.42308 -56.220284 334.64947 -396.45824 0 340700 -396.45868 -396.45868 3.3799347 3.47894 5.9809749 0.67988911 -396.45868 0 340800 -396.45868 -396.45868 -0.075430996 0.37339369 0.0086457126 -0.60833239 -396.45868 0 340900 -396.45868 -396.45868 -0.0015888701 0.0028553172 -0.0011594433 -0.0064624841 -396.45868 0 341000 -396.45868 -396.45868 -5.5220994e-05 9.4565248e-05 -0.0001891474 -7.1080831e-05 -396.45868 0 341100 -396.45868 -396.45868 3.3570709e-08 1.9694065e-08 4.8268044e-08 3.2750019e-08 -396.45868 0 341142 -396.45868 -396.45868 1.0811401e-08 1.4884967e-08 1.2341291e-09 1.6315105e-08 -396.45868 0 Loop time of 1.14509 on 1 procs for 515 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.458235179 -396.458683009 -396.458683009 Force two-norm initial, final = 0.357348 2.03528e-11 Force max component initial, final = 0.292236 1.42452e-11 Final line search alpha, max atom move = 1 1.42452e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0029 | 1.0029 | 1.0029 | 0.0 | 87.58 Neigh | 0.014691 | 0.014691 | 0.014691 | 0.0 | 1.28 Comm | 0.016301 | 0.016301 | 0.016301 | 0.0 | 1.42 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.05 Other | | 0.1105 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 341142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341142 -396.35484 -396.35484 57.099223 -293.67246 -9.5183354 474.48846 -396.35484 0 341200 -396.35592 -396.35592 -0.58724707 -2.6598913 -1.6710656 2.5692157 -396.35592 0 341300 -396.35594 -396.35594 0.53644476 2.4312132 -0.16142599 -0.66045296 -396.35594 0 341400 -396.35594 -396.35594 0.35232507 0.71834279 0.036180195 0.30245223 -396.35594 0 341500 -396.35594 -396.35594 0.12240398 0.13627977 0.10555129 0.12538089 -396.35594 0 341600 -396.35594 -396.35594 -0.0089684876 -0.0097436913 -0.01146775 -0.0056940215 -396.35594 0 341700 -396.35594 -396.35594 -0.008515275 -0.0030115749 -0.01501532 -0.0075189301 -396.35594 0 341800 -396.35594 -396.35594 -3.6943149e-05 -8.2027544e-05 -6.1729666e-05 3.2927764e-05 -396.35594 0 341900 -396.35594 -396.35594 8.8954395e-09 4.444258e-08 -7.2124348e-08 5.4368086e-08 -396.35594 0 342000 -396.35594 -396.35594 -5.8873728e-10 -3.2334409e-08 2.2423272e-08 8.1449258e-09 -396.35594 0 342051 -396.35594 -396.35594 2.18667e-09 1.8024008e-09 3.8708914e-09 8.8671793e-10 -396.35594 0 Loop time of 2.03865 on 1 procs for 909 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 = -396.354835594 -396.355939957 -396.355939957 Force two-norm initial, final = 0.501109 5.37001e-12 Force max component initial, final = 0.414364 3.38044e-12 Final line search alpha, max atom move = 1 3.38044e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6982 | 1.6982 | 1.6982 | 0.0 | 83.30 Neigh | 0.022312 | 0.022312 | 0.022312 | 0.0 | 1.09 Comm | 0.090904 | 0.090904 | 0.090904 | 0.0 | 4.46 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.05 Other | | 0.226 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342051 -396.2401 -396.2401 111.46453 -344.81736 23.443391 655.76755 -396.2401 0 342100 -396.24251 -396.24251 -24.241693 -20.08455 -45.438312 -7.2022176 -396.24251 0 342200 -396.24256 -396.24256 -0.21562213 -0.78112168 -1.6425045 1.7767598 -396.24256 0 342300 -396.24256 -396.24256 0.003296401 -0.018424917 0.0064540799 0.02186004 -396.24256 0 342400 -396.24256 -396.24256 0.00055276618 0.00061302449 0.00048320482 0.00056206924 -396.24256 0 342500 -396.24256 -396.24256 -9.4848149e-08 -1.9766033e-07 -1.2532151e-08 -7.4351964e-08 -396.24256 0 342577 -396.24256 -396.24256 1.2872863e-09 -7.9030611e-10 2.4022809e-10 4.4119369e-09 -396.24256 0 Loop time of 1.23368 on 1 procs for 526 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 = -396.240098321 -396.242564815 -396.242564815 Force two-norm initial, final = 0.670699 5.38558e-12 Force max component initial, final = 0.572712 3.8524e-12 Final line search alpha, max atom move = 1 3.8524e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0671 | 1.0671 | 1.0671 | 0.0 | 86.50 Neigh | 0.089994 | 0.089994 | 0.089994 | 0.0 | 7.29 Comm | 0.017981 | 0.017981 | 0.017981 | 0.0 | 1.46 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.05 Other | | 0.0579 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342577 -396.12364 -396.12364 102.97013 -385.40717 38.725705 655.59185 -396.12364 0 342600 -396.12614 -396.12614 -4.383556 -9.5139642 10.80885 -14.445554 -396.12614 0 342700 -396.12631 -396.12631 0.088839074 0.084033878 1.4655492 -1.2830659 -396.12631 0 342800 -396.12631 -396.12631 -0.12280611 -0.14450645 -0.1008556 -0.12305627 -396.12631 0 342900 -396.12631 -396.12631 0.00064036255 0.0029118042 0.0011283642 -0.0021190807 -396.12631 0 342997 -396.12631 -396.12631 -4.3433889e-09 -5.2789157e-09 -1.5471538e-09 -6.2040971e-09 -396.12631 0 Loop time of 0.936963 on 1 procs for 420 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.123636295 -396.126311107 -396.126311107 Force two-norm initial, final = 0.690199 6.2646e-11 Force max component initial, final = 0.572637 1.52991e-11 Final line search alpha, max atom move = 1 1.52991e-11 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72681 | 0.72681 | 0.72681 | 0.0 | 77.57 Neigh | 0.067441 | 0.067441 | 0.067441 | 0.0 | 7.20 Comm | 0.029736 | 0.029736 | 0.029736 | 0.0 | 3.17 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.05 Other | | 0.1124 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 44 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 : 342997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342997 -396.01023 -396.01023 110.76989 -337.97929 65.827358 604.46161 -396.01023 0 343000 -396.01056 -396.01056 20.279776 75.916901 -462.19241 447.11484 -396.01056 0 343100 -396.01265 -396.01265 7.7213353 4.4395785 -0.42213323 19.146561 -396.01265 0 343200 -396.01265 -396.01265 1.21771 1.3687366 5.0011803 -2.7167869 -396.01265 0 343300 -396.01265 -396.01265 0.22462966 -0.60595524 0.88319133 0.39665288 -396.01265 0 343400 -396.01265 -396.01265 0.17564161 -0.0082725966 -0.055532251 0.59072969 -396.01265 0 343500 -396.01265 -396.01265 0.01426204 -0.019429749 0.010612671 0.051603199 -396.01265 0 343600 -396.01265 -396.01265 6.0637745e-06 0.0014420023 0.00051615176 -0.0019399627 -396.01265 0 343700 -396.01265 -396.01265 0.00019938776 0.00033310319 8.3055992e-05 0.00018200408 -396.01265 0 343800 -396.01265 -396.01265 -6.699828e-08 -1.8100772e-07 2.5115807e-07 -2.7114519e-07 -396.01265 0 343900 -396.01265 -396.01265 1.1211307e-09 3.3779494e-09 3.4733513e-09 -3.4879087e-09 -396.01265 0 343926 -396.01265 -396.01265 -2.4552958e-10 2.0958447e-09 -1.2838606e-09 -1.5485728e-09 -396.01265 0 Loop time of 1.55227 on 1 procs for 929 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.01023254 -396.012653025 -396.012653025 Force two-norm initial, final = 0.632455 3.00485e-12 Force max component initial, final = 0.528049 1.83163e-12 Final line search alpha, max atom move = 1 1.83163e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3353 | 1.3353 | 1.3353 | 0.0 | 86.02 Neigh | 0.038433 | 0.038433 | 0.038433 | 0.0 | 2.48 Comm | 0.044447 | 0.044447 | 0.044447 | 0.0 | 2.86 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.06 Other | | 0.1328 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343926 -395.90603 -395.90603 137.1505 -243.28131 92.785119 561.94768 -395.90603 0 344000 -395.90815 -395.90815 21.156002 5.3795039 19.664633 38.42387 -395.90815 0 344100 -395.90817 -395.90817 3.7739478 -4.4806892 6.5156563 9.2868762 -395.90817 0 344200 -395.90817 -395.90817 0.29646128 -0.14665418 0.6440475 0.39199051 -395.90817 0 344300 -395.90817 -395.90817 0.01290785 0.092940672 0.038216781 -0.092433904 -395.90817 0 344374 -395.90817 -395.90817 0.023013095 0.02457442 0.025761652 0.018703212 -395.90817 0 Loop time of 1.07126 on 1 procs for 448 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.9060255 -395.908167825 -395.908167825 Force two-norm initial, final = 0.56493 4.76061e-05 Force max component initial, final = 0.490985 2.25107e-05 Final line search alpha, max atom move = 1 2.25107e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8433 | 0.8433 | 0.8433 | 0.0 | 78.72 Neigh | 0.09797 | 0.09797 | 0.09797 | 0.0 | 9.15 Comm | 0.031976 | 0.031976 | 0.031976 | 0.0 | 2.98 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.05 Other | | 0.09739 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344374 -395.8173 -395.8173 139.91612 -185.61078 101.53044 503.82871 -395.8173 0 344400 -395.81891 -395.81891 0.11741183 10.062206 -11.193819 1.4838484 -395.81891 0 344500 -395.81899 -395.81899 -1.4053237 -1.1311414 -1.4551169 -1.6297128 -395.81899 0 344600 -395.81899 -395.81899 0.6634762 0.62248449 0.82684453 0.54109958 -395.81899 0 344700 -395.81899 -395.81899 0.33348402 0.64978538 0.29586143 0.054805237 -395.81899 0 344800 -395.81899 -395.81899 0.0065072759 -0.14158862 -0.10468309 0.26579354 -395.81899 0 344900 -395.81899 -395.81899 0.0032492437 0.0018759647 -0.0047808339 0.0126526 -395.81899 0 345000 -395.81899 -395.81899 0.026730683 0.02571064 0.033551034 0.020930374 -395.81899 0 345100 -395.81899 -395.81899 3.1345255e-07 -8.468625e-05 -8.3445376e-05 0.00016907198 -395.81899 0 345200 -395.81899 -395.81899 -5.3822284e-08 -1.4124298e-08 -3.8560454e-08 -1.087821e-07 -395.81899 0 345289 -395.81899 -395.81899 1.9627066e-08 3.5808791e-09 2.6993319e-08 2.8306999e-08 -395.81899 0 Loop time of 1.99155 on 1 procs for 915 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 = -395.817303465 -395.818990709 -395.818990709 Force two-norm initial, final = 0.497459 3.45161e-11 Force max component initial, final = 0.440288 2.47358e-11 Final line search alpha, max atom move = 1 2.47358e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6906 | 1.6906 | 1.6906 | 0.0 | 84.89 Neigh | 0.018544 | 0.018544 | 0.018544 | 0.0 | 0.93 Comm | 0.043956 | 0.043956 | 0.043956 | 0.0 | 2.21 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.05 Other | | 0.2372 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345289 -395.74769 -395.74769 77.568659 -252.41143 84.323677 400.79373 -395.74769 0 345300 -395.74849 -395.74849 -70.241041 -72.017847 -31.076749 -107.62853 -395.74849 0 345400 -395.74868 -395.74868 0.87196268 3.6686655 0.46326598 -1.5160435 -395.74868 0 345500 -395.74868 -395.74868 -0.025997979 -0.028747029 -0.01027736 -0.038969547 -395.74868 0 345600 -395.74868 -395.74868 -0.0075846179 -0.014394351 -0.007524364 -0.00083513843 -395.74868 0 345700 -395.74868 -395.74868 -3.4169608e-05 -3.4920423e-05 -3.3155013e-05 -3.4433389e-05 -395.74868 0 345800 -395.74868 -395.74868 3.9167313e-08 5.7320733e-08 2.2497491e-08 3.7683715e-08 -395.74868 0 345900 -395.74868 -395.74868 8.9317012e-09 3.0128825e-08 -1.1094783e-08 7.7610623e-09 -395.74868 0 345943 -395.74868 -395.74868 -3.6157715e-09 1.6300044e-08 -2.0335496e-08 -6.8118629e-09 -395.74868 0 Loop time of 1.486 on 1 procs for 654 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.747685912 -395.748684223 -395.748684223 Force two-norm initial, final = 0.432555 2.55969e-11 Force max component initial, final = 0.350317 1.77754e-11 Final line search alpha, max atom move = 1 1.77754e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2942 | 1.2942 | 1.2942 | 0.0 | 87.09 Neigh | 0.038429 | 0.038429 | 0.038429 | 0.0 | 2.59 Comm | 0.025541 | 0.025541 | 0.025541 | 0.0 | 1.72 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.05 Other | | 0.1269 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345943 -395.6977 -395.6977 12.43665 -312.93386 60.850381 289.39343 -395.6977 0 346000 -395.69815 -395.69815 -17.570504 -17.781595 -8.1243268 -26.805591 -395.69815 0 346100 -395.69815 -395.69815 2.382497 2.7084373 1.4712115 2.9678423 -395.69815 0 346200 -395.69815 -395.69815 -0.43577669 -1.4212629 0.4156161 -0.30168327 -395.69815 0 346300 -395.69816 -395.69816 1.0801381 3.9462618 -2.2477493 1.5419017 -395.69816 0 346400 -395.69816 -395.69816 -0.00042122563 0.0014917267 0.0030481838 -0.0058035874 -395.69816 0 346500 -395.69816 -395.69816 -3.4670773e-06 -4.2615712e-05 2.1462823e-05 1.0751657e-05 -395.69816 0 346600 -395.69816 -395.69816 -1.7571108e-08 6.9908592e-09 -3.1954841e-08 -2.7749342e-08 -395.69816 0 346700 -395.69816 -395.69816 5.845298e-09 8.3865265e-09 1.0786257e-08 -1.6368894e-09 -395.69816 0 346800 -395.69816 -395.69816 1.438943e-08 1.502907e-08 1.2185431e-08 1.5953788e-08 -395.69816 0 346828 -395.69816 -395.69816 2.4316575e-09 2.5135514e-09 2.5946754e-09 2.1867458e-09 -395.69816 0 Loop time of 1.96433 on 1 procs for 885 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 = -395.697700424 -395.698155279 -395.698155279 Force two-norm initial, final = 0.381343 5.13811e-12 Force max component initial, final = 0.273561 2.26819e-12 Final line search alpha, max atom move = 1 2.26819e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7234 | 1.7234 | 1.7234 | 0.0 | 87.73 Neigh | 0.017004 | 0.017004 | 0.017004 | 0.0 | 0.87 Comm | 0.059604 | 0.059604 | 0.059604 | 0.0 | 3.03 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.013245 | 0.013245 | 0.013245 | 0.0 | 0.67 Other | | 0.1509 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 346828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346828 -395.66899 -395.66899 17.958113 -199.27665 41.058628 212.09236 -395.66899 0 346900 -395.66918 -395.66918 -0.16765998 -11.854522 20.083882 -8.7323402 -395.66918 0 347000 -395.66918 -395.66918 0.41490673 0.67790515 0.89735079 -0.33053576 -395.66918 0 347100 -395.66918 -395.66918 0.84912804 0.61569712 1.4196322 0.51205485 -395.66918 0 347200 -395.66918 -395.66918 -0.020729376 0.019632465 -0.10014613 0.018325538 -395.66918 0 347300 -395.66918 -395.66918 6.3195839e-05 -0.0017384181 -0.0061317171 0.0080597227 -395.66918 0 347400 -395.66918 -395.66918 3.2099009e-07 -2.1825523e-06 8.2119536e-07 2.3243272e-06 -395.66918 0 347500 -395.66918 -395.66918 -3.3233251e-08 -2.9637897e-08 -2.868094e-08 -4.1380915e-08 -395.66918 0 347530 -395.66918 -395.66918 3.8446775e-08 4.2228515e-08 2.6295299e-08 4.6816512e-08 -395.66918 0 Loop time of 1.53106 on 1 procs for 702 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.668991274 -395.669180038 -395.669180038 Force two-norm initial, final = 0.259216 6.11434e-11 Force max component initial, final = 0.185421 4.0926e-11 Final line search alpha, max atom move = 1 4.0926e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3161 | 1.3161 | 1.3161 | 0.0 | 85.96 Neigh | 0.014148 | 0.014148 | 0.014148 | 0.0 | 0.92 Comm | 0.066223 | 0.066223 | 0.066223 | 0.0 | 4.33 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.06 Other | | 0.1336 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 347530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347530 -395.66382 -395.66382 50.761153 -5.3474964 21.539009 136.09195 -395.66382 0 347600 -395.66387 -395.66387 5.6038159 6.1778904 8.4882782 2.1452791 -395.66387 0 347700 -395.66387 -395.66387 -0.076810641 1.6130974 -0.14311791 -1.7004114 -395.66387 0 347800 -395.66387 -395.66387 0.30910788 0.66473375 0.9595424 -0.6969525 -395.66387 0 347900 -395.66387 -395.66387 -0.07524941 0.048373865 -0.31649768 0.042375584 -395.66387 0 348000 -395.66387 -395.66387 0.0028502555 -0.007580737 0.0003327856 0.015798718 -395.66387 0 348100 -395.66387 -395.66387 5.3735268e-05 0.0058325931 0.00083509619 -0.0065064835 -395.66387 0 348187 -395.66387 -395.66387 9.203294e-05 1.0378372e-05 0.00010885885 0.00015686159 -395.66387 0 Loop time of 1.4663 on 1 procs for 657 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 = -395.663821202 -395.66387191 -395.66387191 Force two-norm initial, final = 0.121461 3.42067e-07 Force max component initial, final = 0.118985 1.37141e-07 Final line search alpha, max atom move = 1 1.37141e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2452 | 1.2452 | 1.2452 | 0.0 | 84.92 Neigh | 0.022816 | 0.022816 | 0.022816 | 0.0 | 1.56 Comm | 0.060338 | 0.060338 | 0.060338 | 0.0 | 4.11 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.06 Other | | 0.137 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 348187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348187 -395.68273 -395.68273 70.424878 178.9119 -0.9178999 33.280628 -395.68273 0 348200 -395.68276 -395.68276 -1.7180656 -2.4829339 -3.5390158 0.86775308 -395.68276 0 348300 -395.68276 -395.68276 0.92636585 1.4719282 -1.7880218 3.0951912 -395.68276 0 348400 -395.68276 -395.68276 0.15379247 -0.18496881 0.31495518 0.33139103 -395.68276 0 348500 -395.68276 -395.68276 0.37643328 -0.12871295 0.55808323 0.69992954 -395.68276 0 348600 -395.68276 -395.68276 -0.0018589562 -0.053932214 0.061162911 -0.012807566 -395.68276 0 348700 -395.68276 -395.68276 -4.0477764e-06 6.7231273e-05 -6.1273599e-05 -1.8101003e-05 -395.68276 0 348800 -395.68276 -395.68276 -3.3979115e-07 2.5416398e-06 1.1192819e-06 -4.6802952e-06 -395.68276 0 348900 -395.68276 -395.68276 2.7350059e-07 -3.7130128e-07 3.8353415e-07 8.0826891e-07 -395.68276 0 349000 -395.68276 -395.68276 1.566008e-08 1.9959156e-10 4.1431799e-08 5.3488494e-09 -395.68276 0 349043 -395.68276 -395.68276 -3.3604902e-09 -1.0823401e-09 -6.9022244e-09 -2.0969061e-09 -395.68276 0 Loop time of 1.83323 on 1 procs for 856 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.682725954 -395.682759349 -395.682759349 Force two-norm initial, final = 0.160399 6.91925e-12 Force max component initial, final = 0.156431 6.03546e-12 Final line search alpha, max atom move = 1 6.03546e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6527 | 1.6527 | 1.6527 | 0.0 | 90.15 Neigh | 0.0033629 | 0.0033629 | 0.0033629 | 0.0 | 0.18 Comm | 0.028739 | 0.028739 | 0.028739 | 0.0 | 1.57 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.05 Other | | 0.1472 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349043 -395.72451 -395.72451 41.521796 271.95638 -29.493877 -117.89712 -395.72451 0 349100 -395.72475 -395.72475 1.3667558 2.906167 0.1633589 1.0307415 -395.72475 0 349200 -395.72475 -395.72475 1.0318944 2.5980807 0.4760097 0.021592809 -395.72475 0 349300 -395.72475 -395.72475 1.469702 3.6304138 -1.093641 1.8723331 -395.72475 0 349400 -395.72475 -395.72475 -3.9628248 -4.4478421 -0.83136462 -6.6092677 -395.72475 0 349500 -395.72475 -395.72475 0.0052659896 -0.039355071 0.084730531 -0.029577491 -395.72475 0 349600 -395.72475 -395.72475 -0.00069194885 -0.00048135769 -0.00044094898 -0.0011535399 -395.72475 0 349700 -395.72475 -395.72475 2.6733341e-09 -3.0850921e-05 1.7708576e-05 1.3150365e-05 -395.72475 0 349800 -395.72475 -395.72475 -8.9120052e-09 -1.4868979e-07 2.6460264e-07 -1.4264887e-07 -395.72475 0 349883 -395.72475 -395.72475 -3.1128157e-09 1.4888866e-08 -2.1386557e-08 -2.8407555e-09 -395.72475 0 Loop time of 1.82405 on 1 procs for 840 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.724509058 -395.724750186 -395.724750186 Force two-norm initial, final = 0.265331 2.33525e-11 Force max component initial, final = 0.237793 1.87009e-11 Final line search alpha, max atom move = 1 1.87009e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5364 | 1.5364 | 1.5364 | 0.0 | 84.23 Neigh | 0.0086217 | 0.0086217 | 0.0086217 | 0.0 | 0.47 Comm | 0.10638 | 0.10638 | 0.10638 | 0.0 | 5.83 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.05 Other | | 0.1716 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 349883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349883 -395.78817 -395.78817 -67.892407 194.09818 -66.215513 -331.55989 -395.78817 0 349900 -395.78898 -395.78898 -7.3749596 10.079653 -11.70253 -20.502002 -395.78898 0 350000 -395.78911 -395.78911 -10.552756 -1.4827613 -34.534861 4.3593537 -395.78911 0 350100 -395.78912 -395.78912 -3.2380869 -1.193937 -2.2638703 -6.2564535 -395.78912 0 350200 -395.78912 -395.78912 -1.1138999 -2.5573719 0.87588563 -1.6602134 -395.78912 0 350300 -395.78912 -395.78912 0.016138775 0.086203938 0.059165116 -0.096952729 -395.78912 0 350400 -395.78912 -395.78912 0.010017074 0.0060725961 0.015626979 0.0083516467 -395.78912 0 350500 -395.78912 -395.78912 0.0001681019 0.0003192725 0.00024458733 -5.955414e-05 -395.78912 0 350600 -395.78912 -395.78912 7.0906262e-08 1.1535461e-07 2.1881603e-08 7.5482579e-08 -395.78912 0 350700 -395.78912 -395.78912 -1.9639117e-07 -2.7689977e-07 -1.3245043e-07 -1.7982331e-07 -395.78912 0 350778 -395.78912 -395.78912 4.0765493e-09 6.3356223e-09 3.1315129e-09 2.7625128e-09 -395.78912 0 Loop time of 1.95852 on 1 procs for 895 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.788173209 -395.789121428 -395.789121428 Force two-norm initial, final = 0.354288 6.9528e-12 Force max component initial, final = 0.289903 5.53809e-12 Final line search alpha, max atom move = 1 5.53809e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6105 | 1.6105 | 1.6105 | 0.0 | 82.23 Neigh | 0.092567 | 0.092567 | 0.092567 | 0.0 | 4.73 Comm | 0.032243 | 0.032243 | 0.032243 | 0.0 | 1.65 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.013599 | 0.013599 | 0.013599 | 0.0 | 0.69 Other | | 0.2094 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350778 -395.87424 -395.87424 -171.11244 108.54711 -89.075441 -532.809 -395.87424 0 350800 -395.87601 -395.87601 -14.759898 -8.7361451 46.14254 -81.686088 -395.87601 0 350900 -395.87623 -395.87623 -18.693171 -29.701649 -17.100262 -9.277602 -395.87623 0 351000 -395.87625 -395.87625 1.4605844 2.9997648 1.5216269 -0.13963838 -395.87625 0 351100 -395.87625 -395.87625 1.1124806 2.5721421 1.3220701 -0.55677046 -395.87625 0 351200 -395.87625 -395.87625 -0.12432558 -0.17056042 -0.057978504 -0.14443781 -395.87625 0 351300 -395.87625 -395.87625 0.00022533809 -0.0020252122 0.0046554275 -0.0019542011 -395.87625 0 351400 -395.87625 -395.87625 -0.0022894928 -0.0031451851 -0.0019606422 -0.001762651 -395.87625 0 351500 -395.87625 -395.87625 3.473365e-05 3.7746551e-05 3.4153831e-05 3.230057e-05 -395.87625 0 351600 -395.87625 -395.87625 1.0303873e-10 -5.4303542e-09 1.2020478e-09 4.5374226e-09 -395.87625 0 351626 -395.87625 -395.87625 2.9463679e-08 3.8287497e-08 4.003633e-08 1.006721e-08 -395.87625 0 Loop time of 1.92471 on 1 procs for 848 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.874244801 -395.876254997 -395.876254997 Force two-norm initial, final = 0.501774 5.01136e-11 Force max component initial, final = 0.465794 3.49928e-11 Final line search alpha, max atom move = 1 3.49928e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5664 | 1.5664 | 1.5664 | 0.0 | 81.39 Neigh | 0.09681 | 0.09681 | 0.09681 | 0.0 | 5.03 Comm | 0.061358 | 0.061358 | 0.061358 | 0.0 | 3.19 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.05 Other | | 0.1989 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351626 -395.98082 -395.98082 -182.42869 176.02062 -81.554833 -641.75186 -395.98082 0 351700 -395.98348 -395.98348 -1.658082 -1.105225 0.063570677 -3.9325916 -395.98348 0 351800 -395.98352 -395.98352 -0.22306744 -1.1662434 0.6210373 -0.12399618 -395.98352 0 351900 -395.98352 -395.98352 0.77572664 1.1843716 0.38305656 0.75975182 -395.98352 0 352000 -395.98352 -395.98352 0.1430072 0.96573058 0.3035982 -0.84030717 -395.98352 0 352100 -395.98352 -395.98352 0.18178641 0.19840977 0.23740688 0.10954257 -395.98352 0 352200 -395.98352 -395.98352 0.0014003938 0.0015411188 0.0049115192 -0.0022514564 -395.98352 0 352300 -395.98352 -395.98352 6.8050794e-05 0.00013513907 0.00012335749 -5.4344181e-05 -395.98352 0 352400 -395.98352 -395.98352 7.0149906e-09 8.6582289e-09 4.4707571e-09 7.9159856e-09 -395.98352 0 352452 -395.98352 -395.98352 1.8215477e-09 1.8631761e-09 2.7835544e-10 3.3231115e-09 -395.98352 0 Loop time of 1.77831 on 1 procs for 826 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.980823029 -395.983522383 -395.983522383 Force two-norm initial, final = 0.60913 6.19228e-12 Force max component initial, final = 0.560886 2.90465e-12 Final line search alpha, max atom move = 1 2.90465e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5624 | 1.5624 | 1.5624 | 0.0 | 87.86 Neigh | 0.044011 | 0.044011 | 0.044011 | 0.0 | 2.47 Comm | 0.035202 | 0.035202 | 0.035202 | 0.0 | 1.98 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.05 Other | | 0.1356 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352452 -396.10158 -396.10158 -139.37926 309.90516 -54.371619 -673.67131 -396.10158 0 352500 -396.10433 -396.10433 40.99762 26.681393 -8.4541586 104.76563 -396.10433 0 352600 -396.10449 -396.10449 -3.5028524 -11.286691 -5.0467236 5.8248574 -396.10449 0 352700 -396.10449 -396.10449 0.26065308 0.095867566 0.23118856 0.45490312 -396.10449 0 352800 -396.10449 -396.10449 0.013003425 0.0044127232 0.029932766 0.0046647871 -396.10449 0 352900 -396.10449 -396.10449 -0.00032397799 -0.00039905272 -0.00023452052 -0.00033836073 -396.10449 0 353000 -396.10449 -396.10449 7.9116125e-09 -2.0769167e-08 5.0494145e-08 -5.9901413e-09 -396.10449 0 353033 -396.10449 -396.10449 2.3699937e-08 3.5173984e-08 1.7369282e-08 1.8556546e-08 -396.10449 0 Loop time of 1.31935 on 1 procs for 581 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.101578989 -396.104494373 -396.104494373 Force two-norm initial, final = 0.673625 4.00568e-11 Force max component initial, final = 0.588625 3.07192e-11 Final line search alpha, max atom move = 1 3.07192e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.094 | 1.094 | 1.094 | 0.0 | 82.92 Neigh | 0.078828 | 0.078828 | 0.078828 | 0.0 | 5.97 Comm | 0.06384 | 0.06384 | 0.06384 | 0.0 | 4.84 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.05 Other | | 0.08189 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353033 -396.22823 -396.22823 -94.729377 406.97727 -23.29893 -667.86647 -396.22823 0 353100 -396.23111 -396.23111 -27.062445 -13.750414 -39.874714 -27.562208 -396.23111 0 353200 -396.23114 -396.23114 0.14133499 -0.4369779 0.48504982 0.37593304 -396.23114 0 353300 -396.23114 -396.23114 -0.30554161 -0.17070566 -0.4304592 -0.31545999 -396.23114 0 353400 -396.23114 -396.23114 -0.0064381252 0.015568161 -0.069764205 0.034881669 -396.23114 0 353500 -396.23114 -396.23114 0.0026466906 0.00264504 0.0022474507 0.0030475811 -396.23114 0 353593 -396.23114 -396.23114 -9.3669827e-06 -8.0599251e-06 -1.2084675e-05 -7.9563483e-06 -396.23114 0 Loop time of 1.20564 on 1 procs for 560 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.228231582 -396.231137886 -396.231137886 Force two-norm initial, final = 0.707426 1.46522e-08 Force max component initial, final = 0.583429 1.05562e-08 Final line search alpha, max atom move = 1 1.05562e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97136 | 0.97136 | 0.97136 | 0.0 | 80.57 Neigh | 0.074865 | 0.074865 | 0.074865 | 0.0 | 6.21 Comm | 0.049366 | 0.049366 | 0.049366 | 0.0 | 4.09 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.05 Other | | 0.1094 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353593 -396.35348 -396.35348 -81.441838 395.20611 -4.1663145 -635.36531 -396.35348 0 353600 -396.35534 -396.35534 81.880442 88.124464 21.899717 135.61714 -396.35534 0 353700 -396.35597 -396.35597 -3.7522417 -4.4093619 -0.28072128 -6.566642 -396.35597 0 353800 -396.35598 -396.35598 -0.13704679 -0.77212327 -0.041331633 0.40231452 -396.35598 0 353900 -396.35598 -396.35598 -0.44133565 -0.39223108 -0.45601177 -0.4757641 -396.35598 0 354000 -396.35598 -396.35598 -9.6076843e-05 -0.0012961032 -0.0020831804 0.003091053 -396.35598 0 354100 -396.35598 -396.35598 -6.9306041e-07 -4.8301906e-06 3.1073254e-06 -3.5631602e-07 -396.35598 0 354200 -396.35598 -396.35598 2.2436272e-09 7.4948913e-09 2.6888551e-09 -3.4528649e-09 -396.35598 0 354202 -396.35598 -396.35598 4.91759e-08 7.3341528e-08 -4.1908984e-09 7.837707e-08 -396.35598 0 Loop time of 1.34765 on 1 procs for 609 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 = -396.353480066 -396.355980087 -396.355980087 Force two-norm initial, final = 0.676772 9.45197e-11 Force max component initial, final = 0.554948 6.84724e-11 Final line search alpha, max atom move = 1 6.84724e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1735 | 1.1735 | 1.1735 | 0.0 | 87.08 Neigh | 0.037723 | 0.037723 | 0.037723 | 0.0 | 2.80 Comm | 0.019967 | 0.019967 | 0.019967 | 0.0 | 1.48 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.05 Other | | 0.1156 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354202 -396.46849 -396.46849 -21.732165 355.55694 35.05516 -455.8086 -396.46849 0 354300 -396.46957 -396.46957 -1.0860092 -4.7414665 -2.1695315 3.6529704 -396.46957 0 354400 -396.46957 -396.46957 0.16429918 0.62258204 0.40538346 -0.53506794 -396.46957 0 354500 -396.46957 -396.46957 0.10547404 0.24410868 0.13051277 -0.058199349 -396.46957 0 354600 -396.46957 -396.46957 0.0033204319 0.00023165152 0.001655206 0.0080744382 -396.46957 0 354700 -396.46957 -396.46957 0.00022727314 -0.00016224059 0.00047565906 0.00036840097 -396.46957 0 354800 -396.46957 -396.46957 1.303194e-05 1.5228779e-05 1.3600509e-05 1.0266531e-05 -396.46957 0 354900 -396.46957 -396.46957 4.0120844e-06 4.006759e-06 2.40849e-07 7.7886453e-06 -396.46957 0 354962 -396.46957 -396.46957 -1.030932e-08 -3.4517295e-08 8.8797127e-08 -8.520779e-08 -396.46957 0 Loop time of 1.73445 on 1 procs for 760 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.468488457 -396.469568302 -396.469568302 Force two-norm initial, final = 0.519051 1.14845e-10 Force max component initial, final = 0.398071 7.75504e-11 Final line search alpha, max atom move = 1 7.75504e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4385 | 1.4385 | 1.4385 | 0.0 | 82.94 Neigh | 0.064357 | 0.064357 | 0.064357 | 0.0 | 3.71 Comm | 0.054274 | 0.054274 | 0.054274 | 0.0 | 3.13 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.05 Other | | 0.1762 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 354962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354962 -396.56308 -396.56308 3.5498175 271.31003 89.802101 -350.46268 -396.56308 0 355000 -396.56355 -396.56355 68.097584 88.433066 72.444778 43.414907 -396.56355 0 355100 -396.56358 -396.56358 -2.7039893 0.21589054 -2.4661515 -5.8617069 -396.56358 0 355200 -396.56358 -396.56358 -1.7382504 -0.92979109 -2.2372141 -2.0477462 -396.56358 0 355300 -396.56358 -396.56358 -2.1951191 -0.51914057 -4.0228877 -2.043329 -396.56358 0 355400 -396.56358 -396.56358 0.062929989 0.66472001 -0.93958968 0.46365964 -396.56358 0 355500 -396.56358 -396.56358 0.0038158078 0.0049322258 0.0059591875 0.00055601027 -396.56358 0 355600 -396.56358 -396.56358 0.00081452564 0.00067426871 0.00076178118 0.001007527 -396.56358 0 355700 -396.56358 -396.56358 7.8473826e-08 8.3458408e-05 -7.8719312e-05 -4.5036748e-06 -396.56358 0 355719 -396.56358 -396.56358 4.6091353e-05 4.5794747e-05 4.5977943e-05 4.650137e-05 -396.56358 0 Loop time of 1.66246 on 1 procs for 757 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 = -396.563084956 -396.563582347 -396.563582347 Force two-norm initial, final = 0.401005 7.44378e-08 Force max component initial, final = 0.306057 4.06174e-08 Final line search alpha, max atom move = 1 4.06174e-08 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.495 | 1.495 | 1.495 | 0.0 | 89.92 Neigh | 0.034 | 0.034 | 0.034 | 0.0 | 2.05 Comm | 0.023962 | 0.023962 | 0.023962 | 0.0 | 1.44 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.05 Other | | 0.1084 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355719 -396.63514 -396.63514 -17.895392 135.94026 139.25595 -328.88239 -396.63514 0 355800 -396.63553 -396.63553 8.1200164 5.1326138 11.092247 8.1351879 -396.63553 0 355900 -396.63555 -396.63555 -0.29998206 -0.24681118 0.44691707 -1.1000521 -396.63555 0 356000 -396.63555 -396.63555 0.065016186 0.13171577 0.00075800533 0.062574778 -396.63555 0 356100 -396.63555 -396.63555 0.015744763 0.01890627 0.013232883 0.015095136 -396.63555 0 356200 -396.63555 -396.63555 3.3148146e-09 1.0609883e-07 1.0772906e-07 -2.0388344e-07 -396.63555 0 356253 -396.63555 -396.63555 1.1563056e-08 3.0931085e-08 1.1348157e-08 -7.5900763e-09 -396.63555 0 Loop time of 1.16944 on 1 procs for 534 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 = -396.63513705 -396.635546404 -396.635546404 Force two-norm initial, final = 0.338444 3.203e-11 Force max component initial, final = 0.287206 2.70074e-11 Final line search alpha, max atom move = 1 2.70074e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.001 | 1.001 | 1.001 | 0.0 | 85.60 Neigh | 0.033384 | 0.033384 | 0.033384 | 0.0 | 2.85 Comm | 0.017506 | 0.017506 | 0.017506 | 0.0 | 1.50 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.05 Other | | 0.1169 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356253 -396.68546 -396.68546 -36.133734 -4.192798 186.48502 -290.69342 -396.68546 0 356300 -396.6858 -396.6858 0.23399672 2.5769315 -1.9714811 0.096539789 -396.6858 0 356400 -396.68582 -396.68582 0.13344363 0.052619425 0.39046429 -0.042752818 -396.68582 0 356500 -396.68582 -396.68582 -0.030667775 -0.032485004 -0.035908373 -0.023609949 -396.68582 0 356600 -396.68582 -396.68582 0.0019965501 0.003142851 0.0014116955 0.0014351037 -396.68582 0 356700 -396.68582 -396.68582 -4.2879258e-08 -2.0175461e-08 -7.7045219e-08 -3.1417094e-08 -396.68582 0 356800 -396.68582 -396.68582 3.7422659e-08 4.4089201e-08 3.4735708e-08 3.3443068e-08 -396.68582 0 356842 -396.68582 -396.68582 -2.8926564e-09 -5.2289895e-09 -4.2948267e-09 8.4584687e-10 -396.68582 0 Loop time of 1.21838 on 1 procs for 589 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.685459708 -396.685816497 -396.685816497 Force two-norm initial, final = 0.305811 6.33302e-12 Force max component initial, final = 0.253846 4.56586e-12 Final line search alpha, max atom move = 1 4.56586e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0017 | 1.0017 | 1.0017 | 0.0 | 82.22 Neigh | 0.029629 | 0.029629 | 0.029629 | 0.0 | 2.43 Comm | 0.049754 | 0.049754 | 0.049754 | 0.0 | 4.08 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.06 Other | | 0.1364 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 356842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356842 -396.71464 -396.71464 -30.782727 -122.33091 231.39661 -201.41387 -396.71464 0 356900 -396.71484 -396.71484 -3.7397235 -2.3121125 -5.196548 -3.7105102 -396.71484 0 357000 -396.71485 -396.71485 -0.35222529 -0.69658106 -0.75925205 0.39915726 -396.71485 0 357100 -396.71485 -396.71485 0.54452735 0.75556664 0.4956806 0.38233482 -396.71485 0 357200 -396.71485 -396.71485 -0.0043857646 0.35551667 0.15802218 -0.52669614 -396.71485 0 357300 -396.71485 -396.71485 -0.041154163 -0.057518424 -0.01965631 -0.046287754 -396.71485 0 357400 -396.71485 -396.71485 8.4456377e-05 -0.0010796898 -2.9479006e-05 0.0013625379 -396.71485 0 357500 -396.71485 -396.71485 1.5166301e-07 1.1402045e-06 4.7203162e-07 -1.157247e-06 -396.71485 0 357600 -396.71485 -396.71485 -4.4210592e-09 6.1602065e-09 -2.4337849e-08 4.9144654e-09 -396.71485 0 357624 -396.71485 -396.71485 9.7436975e-11 -5.9761407e-09 -4.1693378e-09 1.0437789e-08 -396.71485 0 Loop time of 1.62436 on 1 procs for 782 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.714636869 -396.714845302 -396.714845302 Force two-norm initial, final = 0.290832 1.52079e-11 Force max component initial, final = 0.202053 9.11499e-12 Final line search alpha, max atom move = 1 9.11499e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3578 | 1.3578 | 1.3578 | 0.0 | 83.59 Neigh | 0.020607 | 0.020607 | 0.020607 | 0.0 | 1.27 Comm | 0.070054 | 0.070054 | 0.070054 | 0.0 | 4.31 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.016464 | 0.016464 | 0.016464 | 0.0 | 1.01 Other | | 0.1592 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 357624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357624 -396.72216 -396.72216 -15.952967 -225.12986 262.07696 -84.805995 -396.72216 0 357700 -396.72225 -396.72225 -1.2091553 -2.0879733 -1.5376574 -0.0018352456 -396.72225 0 357800 -396.72225 -396.72225 -1.5541762 1.3937802 -3.8716392 -2.1846697 -396.72225 0 357900 -396.72225 -396.72225 -0.91065357 -0.84832558 -0.57342722 -1.3102079 -396.72225 0 358000 -396.72225 -396.72225 -1.3004673 -1.197499 -1.3394955 -1.3644073 -396.72225 0 358100 -396.72225 -396.72225 -0.0016853297 -0.0024896372 -0.0019550292 -0.00061132282 -396.72225 0 358200 -396.72225 -396.72225 2.4299644e-05 -0.00012481734 2.0756709e-05 0.00017695957 -396.72225 0 358300 -396.72225 -396.72225 3.4706854e-05 4.4103265e-05 -5.8528382e-05 0.00011854568 -396.72225 0 358392 -396.72225 -396.72225 -7.373908e-08 -8.045271e-08 -9.3107248e-08 -4.7657282e-08 -396.72225 0 Loop time of 1.57167 on 1 procs for 768 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.722164568 -396.722250858 -396.722250858 Force two-norm initial, final = 0.31131 1.52927e-10 Force max component initial, final = 0.228833 8.12785e-11 Final line search alpha, max atom move = 1 8.12785e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3375 | 1.3375 | 1.3375 | 0.0 | 85.10 Neigh | 0.016681 | 0.016681 | 0.016681 | 0.0 | 1.06 Comm | 0.051775 | 0.051775 | 0.051775 | 0.0 | 3.29 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.06 Other | | 0.1647 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 358392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358392 -396.70686 -396.70686 -23.937093 -328.28732 258.51101 -2.0349752 -396.70686 0 358400 -396.70693 -396.70693 -0.70787363 0.44675166 -1.1160668 -1.4543058 -396.70693 0 358500 -396.70693 -396.70693 1.3451832 2.4527762 2.8517139 -1.2689406 -396.70693 0 358600 -396.70693 -396.70693 0.30352011 0.14485055 0.82372238 -0.058012605 -396.70693 0 358700 -396.70693 -396.70693 -0.025037229 -0.11571645 0.014707277 0.025897489 -396.70693 0 358800 -396.70693 -396.70693 -0.14756385 -0.10983255 -0.050011528 -0.28284747 -396.70693 0 358900 -396.70693 -396.70693 -5.4733734e-06 0.00013028266 8.8041623e-05 -0.0002347444 -396.70693 0 359000 -396.70693 -396.70693 1.8404566e-07 4.6130597e-07 9.0515263e-07 -8.1432161e-07 -396.70693 0 359012 -396.70693 -396.70693 3.778719e-08 1.8344516e-07 1.0156347e-07 -1.7164705e-07 -396.70693 0 Loop time of 1.28234 on 1 procs for 620 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 = -396.706861414 -396.706930522 -396.706930522 Force two-norm initial, final = 0.365084 2.72423e-10 Force max component initial, final = 0.286639 1.60208e-10 Final line search alpha, max atom move = 1 1.60208e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1396 | 1.1396 | 1.1396 | 0.0 | 88.87 Neigh | 0.0017822 | 0.0017822 | 0.0017822 | 0.0 | 0.14 Comm | 0.051648 | 0.051648 | 0.051648 | 0.0 | 4.03 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.05 Other | | 0.08847 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359012 -396.66814 -396.66814 -60.130777 -437.96773 211.23769 46.337706 -396.66814 0 359100 -396.66823 -396.66823 0.70332365 0.3275263 1.6368978 0.1455469 -396.66823 0 359200 -396.66823 -396.66823 -0.0025603662 -0.016287381 0.0097560082 -0.0011497261 -396.66823 0 359300 -396.66823 -396.66823 -0.0040895005 -0.0084242132 0.0050693113 -0.0089135996 -396.66823 0 359400 -396.66823 -396.66823 -2.8197833e-07 1.1849858e-05 -1.2243628e-05 -4.5216509e-07 -396.66823 0 359496 -396.66823 -396.66823 -6.7872574e-10 2.2285641e-09 -1.7014068e-09 -2.5633345e-09 -396.66823 0 Loop time of 1.00486 on 1 procs for 484 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.668137756 -396.668228231 -396.668228231 Force two-norm initial, final = 0.426748 5.28257e-12 Force max component initial, final = 0.382398 2.23789e-12 Final line search alpha, max atom move = 1 2.23789e-12 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91487 | 0.91487 | 0.91487 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014137 | 0.014137 | 0.014137 | 0.0 | 1.41 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.06 Other | | 0.0752 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359496 -396.61079 -396.61079 142.31788 97.496503 -135.39698 464.85413 -396.61079 0 359500 -396.61092 -396.61092 -209.51013 -434.95043 -258.97867 65.398721 -396.61092 0 359600 -396.61155 -396.61155 -1.4603315 -1.4982742 -0.18977522 -2.6929453 -396.61155 0 359700 -396.61156 -396.61156 -3.8933785 -4.6477002 -3.0543297 -3.9781056 -396.61156 0 359800 -396.61156 -396.61156 -2.1333434 -2.6766175 -2.6671648 -1.0562479 -396.61156 0 359900 -396.61156 -396.61156 0.031808207 0.11982476 -0.11051415 0.08611401 -396.61156 0 360000 -396.61156 -396.61156 0.00031914639 0.0011248643 0.0038218082 -0.0039892333 -396.61156 0 360100 -396.61156 -396.61156 -7.9096322e-06 -4.2949085e-07 -2.0557028e-05 -2.7423775e-06 -396.61156 0 360200 -396.61156 -396.61156 -2.2609405e-08 -7.6545603e-07 4.170309e-07 2.8059691e-07 -396.61156 0 360287 -396.61156 -396.61156 4.0547162e-09 4.2176162e-09 3.6324529e-09 4.3140795e-09 -396.61156 0 Loop time of 1.74359 on 1 procs for 791 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.610788606 -396.611558036 -396.611558036 Force two-norm initial, final = 0.441625 9.25449e-12 Force max component initial, final = 0.405855 3.76613e-12 Final line search alpha, max atom move = 1 3.76613e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4399 | 1.4399 | 1.4399 | 0.0 | 82.58 Neigh | 0.054879 | 0.054879 | 0.054879 | 0.0 | 3.15 Comm | 0.081932 | 0.081932 | 0.081932 | 0.0 | 4.70 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.05 Other | | 0.1658 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360287 -396.54062 -396.54062 -11.310471 -446.87532 154.2474 258.69651 -396.54062 0 360300 -396.54085 -396.54085 -1.2800507 -3.8760567 -6.7076922 6.7435969 -396.54085 0 360400 -396.5409 -396.5409 0.30127539 0.66139968 0.29904624 -0.056619759 -396.5409 0 360500 -396.5409 -396.5409 0.42493222 1.0747557 -0.38570606 0.58574698 -396.5409 0 360600 -396.5409 -396.5409 0.56714699 1.5036908 0.23993849 -0.042188303 -396.5409 0 360700 -396.5409 -396.5409 -0.19742817 -0.15754591 -0.23606561 -0.19867299 -396.5409 0 360800 -396.5409 -396.5409 2.2804871e-05 -9.9359748e-05 7.5199188e-05 9.2575172e-05 -396.5409 0 360900 -396.5409 -396.5409 2.6456697e-07 -4.8113092e-06 3.5975157e-06 2.0074944e-06 -396.5409 0 360999 -396.5409 -396.5409 9.4735438e-08 1.276735e-07 3.5754667e-08 1.2077815e-07 -396.5409 0 Loop time of 1.50987 on 1 procs for 712 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.540619092 -396.540903029 -396.540903029 Force two-norm initial, final = 0.472605 1.57046e-10 Force max component initial, final = 0.390199 1.11516e-10 Final line search alpha, max atom move = 1 1.11516e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3078 | 1.3078 | 1.3078 | 0.0 | 86.61 Neigh | 0.028901 | 0.028901 | 0.028901 | 0.0 | 1.91 Comm | 0.037208 | 0.037208 | 0.037208 | 0.0 | 2.46 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.05 Other | | 0.1351 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 360999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360999 -396.45735 -396.45735 77.823423 -387.7655 110.32729 510.90848 -396.45735 0 361000 -396.45747 -396.45747 -134.70866 -169.63526 -70.0992 -164.39152 -396.45747 0 361100 -396.45853 -396.45853 2.5847116 1.3545776 6.3115334 0.088023949 -396.45853 0 361200 -396.45853 -396.45853 -0.4972858 -0.742664 0.80559208 -1.5547855 -396.45853 0 361300 -396.45853 -396.45853 0.12435403 -0.61528228 0.38040094 0.60794343 -396.45853 0 361400 -396.45853 -396.45853 -0.47152547 -0.14057986 -0.59227271 -0.68172382 -396.45853 0 361500 -396.45853 -396.45853 -0.0025581648 -0.0023548582 -0.0024502027 -0.0028694336 -396.45853 0 361600 -396.45853 -396.45853 -7.2317558e-05 -0.00015843693 1.1967904e-05 -7.0483646e-05 -396.45853 0 361700 -396.45853 -396.45853 -3.0879835e-05 -1.5913185e-05 -3.5197606e-05 -4.1528715e-05 -396.45853 0 361800 -396.45853 -396.45853 -8.1125785e-10 -1.9681141e-09 -2.8347221e-09 2.3690626e-09 -396.45853 0 361853 -396.45853 -396.45853 -4.7983617e-09 -2.3415169e-10 -6.351923e-10 -1.3525741e-08 -396.45853 0 Loop time of 1.87066 on 1 procs for 854 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 = -396.457348813 -396.458530309 -396.458530309 Force two-norm initial, final = 0.579153 1.26518e-11 Force max component initial, final = 0.446109 1.1808e-11 Final line search alpha, max atom move = 1 1.1808e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6174 | 1.6174 | 1.6174 | 0.0 | 86.46 Neigh | 0.05077 | 0.05077 | 0.05077 | 0.0 | 2.71 Comm | 0.086815 | 0.086815 | 0.086815 | 0.0 | 4.64 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.05 Other | | 0.1145 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361853 -396.37407 -396.37407 120.85859 -322.80973 76.335757 609.04975 -396.37407 0 361900 -396.37573 -396.37573 -29.315455 -54.812836 26.301795 -59.435325 -396.37573 0 362000 -396.37582 -396.37582 0.36049312 2.8144415 1.4060756 -3.1390378 -396.37582 0 362100 -396.37582 -396.37582 0.16903742 1.451578 0.59126096 -1.5357267 -396.37582 0 362200 -396.37582 -396.37582 0.0053231299 0.0099639163 0.012599952 -0.0065944782 -396.37582 0 362300 -396.37582 -396.37582 -1.0581306e-05 -9.4510921e-06 -3.2048172e-06 -1.908801e-05 -396.37582 0 362400 -396.37582 -396.37582 -1.2844945e-06 -2.040833e-06 -1.6803777e-06 -1.3227261e-07 -396.37582 0 362500 -396.37582 -396.37582 1.5526264e-07 -1.0749302e-07 -7.9907597e-07 1.3723569e-06 -396.37582 0 362600 -396.37582 -396.37582 9.8950059e-09 7.5919264e-09 1.019247e-08 1.1900621e-08 -396.37582 0 362620 -396.37582 -396.37582 1.2131744e-08 1.4137944e-08 1.0118989e-08 1.2138298e-08 -396.37582 0 Loop time of 1.6661 on 1 procs for 767 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 = -396.374068507 -396.375819469 -396.375819469 Force two-norm initial, final = 0.621796 1.94458e-11 Force max component initial, final = 0.531847 1.23501e-11 Final line search alpha, max atom move = 1 1.23501e-11 Iterations, force evaluations = 767 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3497 | 1.3497 | 1.3497 | 0.0 | 81.01 Neigh | 0.12625 | 0.12625 | 0.12625 | 0.0 | 7.58 Comm | 0.024747 | 0.024747 | 0.024747 | 0.0 | 1.49 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.05 Other | | 0.1644 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362620 -396.29789 -396.29789 122.96839 -237.34088 64.634263 541.61178 -396.29789 0 362700 -396.2993 -396.2993 -11.268502 -2.0506293 -26.167413 -5.587464 -396.2993 0 362800 -396.29932 -396.29932 2.2943825 1.6388309 3.265447 1.9788697 -396.29932 0 362900 -396.29932 -396.29932 2.3539737 2.8630608 4.3981628 -0.19930256 -396.29932 0 363000 -396.29932 -396.29932 0.16540947 0.059161234 0.20760995 0.22945722 -396.29932 0 363100 -396.29932 -396.29932 0.054099116 0.02076748 0.099678916 0.041850951 -396.29932 0 363200 -396.29932 -396.29932 0.0089749844 -0.024065064 -0.033391481 0.084381498 -396.29932 0 363300 -396.29932 -396.29932 0.0026941567 0.0036618565 0.0040018799 0.00041873371 -396.29932 0 363400 -396.29932 -396.29932 -3.4705521e-05 -1.3505138e-05 -5.848245e-05 -3.2128975e-05 -396.29932 0 363500 -396.29932 -396.29932 -1.3189591e-08 3.8922818e-08 2.3937605e-08 -1.024292e-07 -396.29932 0 363551 -396.29932 -396.29932 -1.7650372e-09 1.1642837e-08 -4.5887855e-09 -1.2349163e-08 -396.29932 0 Loop time of 1.98624 on 1 procs for 931 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.297891998 -396.299318906 -396.299318906 Force two-norm initial, final = 0.535444 1.901e-11 Force max component initial, final = 0.473015 1.07836e-11 Final line search alpha, max atom move = 1 1.07836e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6523 | 1.6523 | 1.6523 | 0.0 | 83.19 Neigh | 0.059248 | 0.059248 | 0.059248 | 0.0 | 2.98 Comm | 0.087476 | 0.087476 | 0.087476 | 0.0 | 4.40 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.05 Other | | 0.186 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363551 -396.23278 -396.23278 94.62008 -200.95806 60.357635 424.46066 -396.23278 0 363600 -396.23368 -396.23368 31.217754 51.174561 36.221216 6.2574838 -396.23368 0 363700 -396.23371 -396.23371 -0.74631958 -2.550182 0.24910625 0.062117017 -396.23371 0 363800 -396.23371 -396.23371 -0.10950606 -0.48063188 0.50198217 -0.34986848 -396.23371 0 363900 -396.23371 -396.23371 -0.076908575 -0.13219315 0.12307196 -0.22160453 -396.23371 0 364000 -396.23371 -396.23371 0.00090858708 -0.00072810633 0.0035407288 -8.6861277e-05 -396.23371 0 364100 -396.23371 -396.23371 2.060128e-08 3.9580202e-05 -2.2233623e-05 -1.7284776e-05 -396.23371 0 364200 -396.23371 -396.23371 -1.3470136e-07 -7.4446456e-07 2.0737917e-06 -1.7334312e-06 -396.23371 0 364274 -396.23371 -396.23371 -6.067084e-09 3.1831863e-08 4.2911469e-08 -9.2944584e-08 -396.23371 0 Loop time of 1.08451 on 1 procs for 723 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.232784165 -396.233707595 -396.233707595 Force two-norm initial, final = 0.426923 1.7553e-10 Force max component initial, final = 0.370746 8.11743e-11 Final line search alpha, max atom move = 1 8.11743e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92073 | 0.92073 | 0.92073 | 0.0 | 84.90 Neigh | 0.04033 | 0.04033 | 0.04033 | 0.0 | 3.72 Comm | 0.020668 | 0.020668 | 0.020668 | 0.0 | 1.91 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.07 Other | | 0.1019 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364274 -396.18078 -396.18078 14.29046 -278.68442 48.356475 273.19933 -396.18078 0 364300 -396.18116 -396.18116 -9.1369429 -10.701438 -7.175488 -9.5339031 -396.18116 0 364400 -396.18119 -396.18119 -1.2763099 -0.14491787 -0.82834451 -2.8556673 -396.18119 0 364500 -396.18119 -396.18119 -0.12835308 0.035575194 -0.18751833 -0.23311609 -396.18119 0 364600 -396.18119 -396.18119 -0.073526204 -0.024894698 -0.088795939 -0.10688798 -396.18119 0 364700 -396.18119 -396.18119 -3.7276606e-05 -1.509444e-05 -0.00016498573 6.8250356e-05 -396.18119 0 364800 -396.18119 -396.18119 -6.3492922e-06 -6.0118739e-06 -7.3546913e-06 -5.6813113e-06 -396.18119 0 364885 -396.18119 -396.18119 4.8059666e-09 4.1509661e-09 5.9343469e-09 4.3325867e-09 -396.18119 0 Loop time of 0.763468 on 1 procs for 611 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.180779479 -396.181192743 -396.181192743 Force two-norm initial, final = 0.350523 9.12679e-12 Force max component initial, final = 0.24344 5.18377e-12 Final line search alpha, max atom move = 1 5.18377e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66461 | 0.66461 | 0.66461 | 0.0 | 87.05 Neigh | 0.012403 | 0.012403 | 0.012403 | 0.0 | 1.62 Comm | 0.032515 | 0.032515 | 0.032515 | 0.0 | 4.26 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.08 Other | | 0.05317 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364885 -396.1432 -396.1432 -26.314102 -262.83072 29.46454 154.42387 -396.1432 0 364900 -396.14333 -396.14333 -68.530356 -92.85573 -43.816301 -68.919038 -396.14333 0 365000 -396.14334 -396.14334 1.1670821 0.61887556 0.28691323 2.5954575 -396.14334 0 365100 -396.14334 -396.14334 -0.99996325 -0.3350719 -2.1940583 -0.47075958 -396.14334 0 365200 -396.14334 -396.14334 0.16087903 0.52007674 -0.23252054 0.1950809 -396.14334 0 365300 -396.14334 -396.14334 -0.0035039448 -0.078184112 -0.030758349 0.098430626 -396.14334 0 365400 -396.14334 -396.14334 0.00017087423 0.00024703722 7.6932412e-05 0.00018865306 -396.14334 0 365500 -396.14334 -396.14334 -7.6273754e-08 -4.6100046e-08 -3.3708033e-08 -1.4901318e-07 -396.14334 0 365600 -396.14334 -396.14334 1.8075617e-09 7.0473361e-09 1.880542e-09 -3.505193e-09 -396.14334 0 365661 -396.14334 -396.14334 5.917608e-09 -1.1458601e-08 6.6787531e-09 2.2532671e-08 -396.14334 0 Loop time of 1.19261 on 1 procs for 776 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 = -396.143201697 -396.143343676 -396.143343676 Force two-norm initial, final = 0.270301 2.30335e-11 Force max component initial, final = 0.229598 1.96816e-11 Final line search alpha, max atom move = 1 1.96816e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.013 | 1.013 | 1.013 | 0.0 | 84.94 Neigh | 0.00489 | 0.00489 | 0.00489 | 0.0 | 0.41 Comm | 0.065857 | 0.065857 | 0.065857 | 0.0 | 5.52 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.07 Other | | 0.1079 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 365661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365661 -396.1229 -396.1229 -22.04209 -136.7937 4.3676713 66.299759 -396.1229 0 365700 -396.12292 -396.12292 4.9141554 7.4767264 1.4364595 5.8292804 -396.12292 0 365800 -396.12292 -396.12292 0.78038268 1.5190213 0.063552181 0.75857455 -396.12292 0 365900 -396.12292 -396.12292 0.49167904 0.57721092 0.17784498 0.71998123 -396.12292 0 366000 -396.12292 -396.12292 0.11959863 -0.035829823 -0.063161351 0.45778707 -396.12292 0 366100 -396.12292 -396.12292 0.0076492614 0.0086693188 0.010007007 0.0042714589 -396.12292 0 366158 -396.12292 -396.12292 -3.5218043e-05 -0.0022440145 0.0040433011 -0.0019049407 -396.12292 0 Loop time of 0.662147 on 1 procs for 497 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 = -396.122896699 -396.12292186 -396.12292186 Force two-norm initial, final = 0.133651 4.40504e-06 Force max component initial, final = 0.119497 3.53193e-06 Final line search alpha, max atom move = 1 3.53193e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58324 | 0.58324 | 0.58324 | 0.0 | 88.08 Neigh | 0.0041661 | 0.0041661 | 0.0041661 | 0.0 | 0.63 Comm | 0.013947 | 0.013947 | 0.013947 | 0.0 | 2.11 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.08 Other | | 0.0602 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366158 -396.12194 -396.12194 -4.8293285 23.442596 -22.755837 -15.174744 -396.12194 0 366200 -396.12195 -396.12195 -0.27371574 -0.061194374 -1.0812446 0.32129181 -396.12195 0 366300 -396.12195 -396.12195 0.12655756 -0.35910481 -0.29718492 1.0359624 -396.12195 0 366400 -396.12195 -396.12195 -0.35366017 -0.36317953 -0.32649867 -0.37130231 -396.12195 0 366500 -396.12195 -396.12195 0.0095413888 0.024766236 0.024615388 -0.020757458 -396.12195 0 366600 -396.12195 -396.12195 3.2630381e-05 -4.3611723e-06 5.1617712e-06 9.7090544e-05 -396.12195 0 366700 -396.12195 -396.12195 1.8502613e-08 5.7773487e-08 -8.9807303e-09 6.7150838e-09 -396.12195 0 366736 -396.12195 -396.12195 3.6979755e-09 -1.939026e-08 4.9389016e-10 2.9990297e-08 -396.12195 0 Loop time of 0.828772 on 1 procs for 578 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.12193948 -396.121950283 -396.121950283 Force two-norm initial, final = 0.0339009 3.39775e-11 Force max component initial, final = 0.0204782 2.61979e-11 Final line search alpha, max atom move = 1 2.61979e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74654 | 0.74654 | 0.74654 | 0.0 | 90.08 Neigh | 0.0028448 | 0.0028448 | 0.0028448 | 0.0 | 0.34 Comm | 0.027842 | 0.027842 | 0.027842 | 0.0 | 3.36 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.07 Other | | 0.05086 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 366736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366736 -396.14062 -396.14062 1.6594972 158.68311 -46.142081 -107.56254 -396.14062 0 366800 -396.14073 -396.14073 3.5217441 3.2131574 1.7148296 5.6372452 -396.14073 0 366900 -396.14073 -396.14073 1.6443038 2.0032993 1.5973065 1.3323056 -396.14073 0 367000 -396.14073 -396.14073 0.89914233 0.2777812 2.4200589 -0.00041305962 -396.14073 0 367100 -396.14073 -396.14073 -0.15855754 -0.40473181 0.19559035 -0.26653117 -396.14073 0 367200 -396.14073 -396.14073 0.12991532 0.3048449 0.0530528 0.031848259 -396.14073 0 367300 -396.14073 -396.14073 0.063783975 -0.014067385 0.13039772 0.075021591 -396.14073 0 367400 -396.14073 -396.14073 -0.0046652831 -0.020861514 -0.0085167872 0.015382452 -396.14073 0 367500 -396.14073 -396.14073 -0.00011979068 -0.000540009 0.0009938652 -0.00081322823 -396.14073 0 367600 -396.14073 -396.14073 -2.2277991e-08 1.249098e-07 -1.4970108e-07 -4.2042698e-08 -396.14073 0 367700 -396.14073 -396.14073 -3.4064735e-10 2.5269945e-10 -1.779272e-09 5.0463048e-10 -396.14073 0 367709 -396.14073 -396.14073 -2.4207239e-09 -6.2058114e-09 3.6180415e-09 -4.6744017e-09 -396.14073 0 Loop time of 1.4152 on 1 procs for 973 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 = -396.140617575 -396.140729961 -396.140729961 Force two-norm initial, final = 0.176037 7.54253e-12 Force max component initial, final = 0.138616 5.42041e-12 Final line search alpha, max atom move = 1 5.42041e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2579 | 1.2579 | 1.2579 | 0.0 | 88.89 Neigh | 0.0078018 | 0.0078018 | 0.0078018 | 0.0 | 0.55 Comm | 0.041416 | 0.041416 | 0.041416 | 0.0 | 2.93 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.07 Other | | 0.1069 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 367709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367709 -396.17809 -396.17809 -34.137095 191.1284 -62.120508 -231.41918 -396.17809 0 367800 -396.17851 -396.17851 -9.9908256 -4.123498 -3.8878547 -21.961124 -396.17851 0 367900 -396.17851 -396.17851 0.056185263 0.056219251 0.15147377 -0.039137235 -396.17851 0 368000 -396.17851 -396.17851 0.041081819 0.033493554 0.094936836 -0.0051849337 -396.17851 0 368100 -396.17851 -396.17851 0.0076822872 -0.04116453 -0.092642326 0.15685372 -396.17851 0 368200 -396.17851 -396.17851 1.2959081e-05 7.6240599e-05 4.1606418e-06 -4.1523999e-05 -396.17851 0 368300 -396.17851 -396.17851 2.9993212e-08 -2.4769711e-07 3.410275e-07 -3.3507479e-09 -396.17851 0 368400 -396.17851 -396.17851 8.5056297e-09 2.2239057e-08 6.838327e-09 -3.5604953e-09 -396.17851 0 368438 -396.17851 -396.17851 -1.3072452e-08 -1.3243815e-08 -1.9472441e-08 -6.5010993e-09 -396.17851 0 Loop time of 1.49462 on 1 procs for 729 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 = -396.178094421 -396.178510263 -396.178510263 Force two-norm initial, final = 0.276109 2.14087e-11 Force max component initial, final = 0.202149 1.70089e-11 Final line search alpha, max atom move = 1 1.70089e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3069 | 1.3069 | 1.3069 | 0.0 | 87.44 Neigh | 0.034303 | 0.034303 | 0.034303 | 0.0 | 2.30 Comm | 0.021278 | 0.021278 | 0.021278 | 0.0 | 1.42 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.05 Other | | 0.1312 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 368438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368438 -396.23407 -396.23407 -101.17742 143.58306 -70.69864 -376.4167 -396.23407 0 368500 -396.23501 -396.23501 -8.3063228 -17.757534 10.878341 -18.039775 -396.23501 0 368600 -396.23506 -396.23506 -1.229558 -0.52309923 -3.4726563 0.30708162 -396.23506 0 368700 -396.23506 -396.23506 -0.88204008 -0.70830951 0.86623992 -2.8040506 -396.23506 0 368800 -396.23506 -396.23506 0.71025154 0.70018975 0.55319768 0.87736717 -396.23506 0 368900 -396.23506 -396.23506 0.035980035 -0.039795692 0.18541747 -0.037681672 -396.23506 0 369000 -396.23506 -396.23506 0.00022533253 0.00012377274 -0.00021830885 0.00077053369 -396.23506 0 369100 -396.23506 -396.23506 4.8842913e-05 0.00026067231 6.0892133e-05 -0.0001750357 -396.23506 0 369101 -396.23506 -396.23506 -9.084563e-05 -3.9656915e-05 -0.00013312289 -9.9757085e-05 -396.23506 0 Loop time of 1.52692 on 1 procs for 663 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.234071163 -396.235064518 -396.235064518 Force two-norm initial, final = 0.371589 1.52412e-07 Force max component initial, final = 0.328783 1.1626e-07 Final line search alpha, max atom move = 1 1.1626e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2336 | 1.2336 | 1.2336 | 0.0 | 80.79 Neigh | 0.060166 | 0.060166 | 0.060166 | 0.0 | 3.94 Comm | 0.053025 | 0.053025 | 0.053025 | 0.0 | 3.47 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.05 Other | | 0.1792 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369101 -396.30678 -396.30678 -106.37884 219.47947 -72.456933 -466.15907 -396.30678 0 369200 -396.30823 -396.30823 -1.5534039 -5.9279271 1.4789432 -0.21122779 -396.30823 0 369300 -396.30824 -396.30824 2.1354178 3.9277941 0.69587671 1.7825825 -396.30824 0 369400 -396.30824 -396.30824 1.7312482 1.3500955 0.71315482 3.1304944 -396.30824 0 369500 -396.30824 -396.30824 0.013919616 0.081332735 -0.03558922 -0.0039846673 -396.30824 0 369600 -396.30824 -396.30824 0.0073975311 0.0067852469 0.0068214692 0.0085858774 -396.30824 0 369700 -396.30824 -396.30824 2.7384077e-05 -1.3812746e-05 -3.0449297e-05 0.00012641427 -396.30824 0 369800 -396.30824 -396.30824 4.6565062e-06 3.6448732e-06 3.7854381e-06 6.5392073e-06 -396.30824 0 369854 -396.30824 -396.30824 1.3745481e-08 6.1793904e-08 1.0425508e-07 -1.2481254e-07 -396.30824 0 Loop time of 1.3872 on 1 procs for 753 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 = -396.306778258 -396.308239784 -396.308239784 Force two-norm initial, final = 0.470736 1.56426e-10 Force max component initial, final = 0.407105 1.09014e-10 Final line search alpha, max atom move = 1 1.09014e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0898 | 1.0898 | 1.0898 | 0.0 | 78.56 Neigh | 0.075132 | 0.075132 | 0.075132 | 0.0 | 5.42 Comm | 0.054624 | 0.054624 | 0.054624 | 0.0 | 3.94 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.06 Other | | 0.1667 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 61 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 : 369854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369854 -396.39072 -396.39072 -78.503991 345.10642 -83.994637 -496.62375 -396.39072 0 369900 -396.3923 -396.3923 -12.165455 -2.2032757 35.163204 -69.456293 -396.3923 0 370000 -396.39235 -396.39235 0.37199623 -7.6149475 10.723926 -1.9929899 -396.39235 0 370100 -396.39235 -396.39235 -0.069639188 0.87601042 1.1533741 -2.2383021 -396.39235 0 370200 -396.39235 -396.39235 0.0024539913 -0.18009062 0.051470546 0.13598205 -396.39235 0 370300 -396.39235 -396.39235 0.024070882 0.032799222 0.020731151 0.018682271 -396.39235 0 370400 -396.39235 -396.39235 -1.7702695e-05 -1.7283288e-05 -3.1141276e-05 -4.6835209e-06 -396.39235 0 370500 -396.39235 -396.39235 -2.0012038e-08 5.4493742e-08 9.1605237e-07 -1.0305822e-06 -396.39235 0 370600 -396.39235 -396.39235 2.58889e-07 3.0589347e-07 1.2997231e-07 3.4080121e-07 -396.39235 0 370679 -396.39235 -396.39235 3.9552078e-08 6.9512002e-08 -1.5221762e-08 6.4365995e-08 -396.39235 0 Loop time of 1.22832 on 1 procs for 825 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.390715821 -396.392351742 -396.392351742 Force two-norm initial, final = 0.549064 8.38513e-11 Force max component initial, final = 0.433635 6.06717e-11 Final line search alpha, max atom move = 1 6.06717e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0687 | 1.0687 | 1.0687 | 0.0 | 87.00 Neigh | 0.033807 | 0.033807 | 0.033807 | 0.0 | 2.75 Comm | 0.037807 | 0.037807 | 0.037807 | 0.0 | 3.08 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.07 Other | | 0.08698 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 65 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 : 370679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370679 -396.47795 -396.47795 -16.012495 443.74758 -120.23611 -371.54896 -396.47795 0 370700 -396.47877 -396.47877 108.97124 52.022812 101.41681 173.4741 -396.47877 0 370800 -396.47887 -396.47887 -7.4066858 -10.58139 -8.422814 -3.2158539 -396.47887 0 370900 -396.47887 -396.47887 -0.50895575 -0.27610545 -0.64554788 -0.60521393 -396.47887 0 371000 -396.47887 -396.47887 -0.40539478 -0.58365475 -0.74360288 0.11107328 -396.47887 0 371100 -396.47887 -396.47887 0.16187099 0.20504042 0.16998019 0.11059235 -396.47887 0 371200 -396.47887 -396.47887 7.1365097e-05 0.00042992286 -7.6626729e-05 -0.00013920083 -396.47887 0 371300 -396.47887 -396.47887 0.00028411712 0.0005816789 3.6215377e-05 0.00023445707 -396.47887 0 371400 -396.47887 -396.47887 -3.7802138e-06 -0.00015223369 0.00012011415 2.0778902e-05 -396.47887 0 371500 -396.47887 -396.47887 2.3504748e-08 8.7724143e-09 2.3807356e-08 3.7934475e-08 -396.47887 0 371591 -396.47887 -396.47887 3.6248216e-09 6.0710537e-09 -1.4076288e-09 6.2110398e-09 -396.47887 0 Loop time of 1.17062 on 1 procs for 912 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.477949862 -396.478871693 -396.478871693 Force two-norm initial, final = 0.52602 7.95559e-12 Force max component initial, final = 0.387409 5.42344e-12 Final line search alpha, max atom move = 1 5.42344e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0196 | 1.0196 | 1.0196 | 0.0 | 87.10 Neigh | 0.018379 | 0.018379 | 0.018379 | 0.0 | 1.57 Comm | 0.041882 | 0.041882 | 0.041882 | 0.0 | 3.58 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.08 Other | | 0.0896 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 37 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 : 371591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371591 -396.55454 -396.55454 93.474721 536.49113 -160.31368 -95.753287 -396.55454 0 371600 -396.55468 -396.55468 10.487752 5.731567 18.358401 7.3732871 -396.55468 0 371700 -396.5547 -396.5547 1.676204 -0.099378293 1.3076827 3.8203078 -396.5547 0 371800 -396.5547 -396.5547 1.7811447 0.1797255 -0.088695371 5.252404 -396.5547 0 371900 -396.5547 -396.5547 0.38297198 -0.0054759025 0.42428648 0.73010537 -396.5547 0 372000 -396.5547 -396.5547 -0.40931198 -0.27172415 -0.55982752 -0.39638426 -396.5547 0 372100 -396.5547 -396.5547 -0.0052149973 -0.0077533079 -0.017533925 0.0096422406 -396.5547 0 372200 -396.5547 -396.5547 -0.00024987314 -0.00062626138 0.0005784993 -0.00070185735 -396.5547 0 372300 -396.5547 -396.5547 -7.898377e-07 2.1612592e-05 -4.868187e-05 2.4699765e-05 -396.5547 0 372400 -396.5547 -396.5547 1.2912009e-07 1.6674075e-07 2.2357513e-07 -2.9556212e-09 -396.5547 0 372423 -396.5547 -396.5547 -7.7884107e-09 -1.7680019e-08 1.7966368e-11 -5.7031795e-09 -396.5547 0 Loop time of 1.66323 on 1 procs for 832 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.554535287 -396.554701921 -396.554701921 Force two-norm initial, final = 0.49678 1.87832e-11 Force max component initial, final = 0.468352 1.54299e-11 Final line search alpha, max atom move = 1 1.54299e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4356 | 1.4356 | 1.4356 | 0.0 | 86.31 Neigh | 0.037282 | 0.037282 | 0.037282 | 0.0 | 2.24 Comm | 0.045312 | 0.045312 | 0.045312 | 0.0 | 2.72 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.05 Other | | 0.144 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 372423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372423 -396.61014 -396.61014 101.15817 487.72337 -205.29904 21.050166 -396.61014 0 372500 -396.61023 -396.61023 0.041405064 0.70469624 -0.42949528 -0.15098576 -396.61023 0 372600 -396.61024 -396.61024 -0.041551097 -0.2438267 0.099178301 0.019995106 -396.61024 0 372700 -396.61024 -396.61024 0.0046207606 -0.077647104 0.044154067 0.047355318 -396.61024 0 372734 -396.61024 -396.61024 -0.003384846 -0.00084760795 -0.0054167064 -0.0038902236 -396.61024 0 Loop time of 0.535582 on 1 procs for 311 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.610143621 -396.61023504 -396.61023504 Force two-norm initial, final = 0.462402 9.96513e-06 Force max component initial, final = 0.425802 4.7304e-06 Final line search alpha, max atom move = 1 4.7304e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46919 | 0.46919 | 0.46919 | 0.0 | 87.60 Neigh | 0.013829 | 0.013829 | 0.013829 | 0.0 | 2.58 Comm | 0.024543 | 0.024543 | 0.024543 | 0.0 | 4.58 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.06 Other | | 0.02764 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 372734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372734 -396.64253 -396.64253 62.25771 373.4851 -218.41935 31.707379 -396.64253 0 372800 -396.64259 -396.64259 0.12265281 0.17779496 -0.13879693 0.32896039 -396.64259 0 372900 -396.64259 -396.64259 0.22724294 0.38199036 0.005138033 0.29460044 -396.64259 0 373000 -396.64259 -396.64259 0.011690516 -0.061860265 0.045593757 0.051338056 -396.64259 0 373100 -396.64259 -396.64259 6.3753428e-05 0.0033517365 -0.007194027 0.0040335508 -396.64259 0 373200 -396.64259 -396.64259 2.3313345e-05 1.9319274e-05 1.8931847e-05 3.1688913e-05 -396.64259 0 373300 -396.64259 -396.64259 3.3665267e-09 2.3770203e-09 6.8107164e-09 9.1184344e-10 -396.64259 0 373332 -396.64259 -396.64259 -2.1998348e-08 -3.9740971e-08 -6.7126543e-09 -1.9541419e-08 -396.64259 0 Loop time of 0.859367 on 1 procs for 598 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 = -396.642527743 -396.642594703 -396.642594703 Force two-norm initial, final = 0.378867 3.99678e-11 Force max component initial, final = 0.326091 3.46907e-11 Final line search alpha, max atom move = 1 3.46907e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79358 | 0.79358 | 0.79358 | 0.0 | 92.34 Neigh | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.09 Comm | 0.015258 | 0.015258 | 0.015258 | 0.0 | 1.78 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.07 Other | | 0.04898 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373332 -396.65292 -396.65292 34.198838 258.24344 -193.00288 37.355949 -396.65292 0 373400 -396.65296 -396.65296 0.019513127 1.3926472 0.74289385 -2.0770017 -396.65296 0 373500 -396.65296 -396.65296 -0.02451799 0.0014767383 -0.074925003 -0.00010570643 -396.65296 0 373543 -396.65296 -396.65296 0.0074933244 0.075865534 0.023201131 -0.076586692 -396.65296 0 Loop time of 0.424501 on 1 procs for 211 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.652919367 -396.652963449 -396.652963449 Force two-norm initial, final = 0.283555 0.000100035 Force max component initial, final = 0.225483 6.68721e-05 Final line search alpha, max atom move = 1 6.68721e-05 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39603 | 0.39603 | 0.39603 | 0.0 | 93.29 Neigh | 0.0012698 | 0.0012698 | 0.0012698 | 0.0 | 0.30 Comm | 0.0055294 | 0.0055294 | 0.0055294 | 0.0 | 1.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.05 Other | | 0.02142 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373543 -396.64309 -396.64309 29.222158 145.08413 -146.82242 89.404763 -396.64309 0 373600 -396.64315 -396.64315 -0.36973773 0.22641623 -0.75460192 -0.5810275 -396.64315 0 373700 -396.64315 -396.64315 0.34756606 1.1337306 0.27250438 -0.36353679 -396.64315 0 373800 -396.64315 -396.64315 0.13071195 0.59297661 -0.68126149 0.48042072 -396.64315 0 373900 -396.64315 -396.64315 0.096192516 0.087065342 0.090695369 0.11081684 -396.64315 0 374000 -396.64315 -396.64315 3.601606e-05 -0.0058757389 0.010828822 -0.0048450351 -396.64315 0 374100 -396.64315 -396.64315 5.5041633e-06 -3.2744315e-05 -2.9318107e-05 7.8574911e-05 -396.64315 0 374189 -396.64315 -396.64315 1.4104259e-06 4.8864912e-06 4.3380887e-06 -4.9933022e-06 -396.64315 0 Loop time of 1.26588 on 1 procs for 646 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 = -396.643089765 -396.643153621 -396.643153621 Force two-norm initial, final = 0.197546 7.1996e-09 Force max component initial, final = 0.128201 4.35991e-09 Final line search alpha, max atom move = 1 4.35991e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1046 | 1.1046 | 1.1046 | 0.0 | 87.26 Neigh | 0.018073 | 0.018073 | 0.018073 | 0.0 | 1.43 Comm | 0.038001 | 0.038001 | 0.038001 | 0.0 | 3.00 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.05 Other | | 0.1044 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374189 -396.61369 -396.61369 33.705183 29.61228 -94.220418 165.72369 -396.61369 0 374200 -396.6138 -396.6138 9.1527968 -5.4877545 15.654262 17.291883 -396.6138 0 374300 -396.61383 -396.61383 -1.2586395 3.5769592 -1.7972642 -5.5556135 -396.61383 0 374400 -396.61383 -396.61383 0.29942064 0.21755643 0.36396084 0.31674463 -396.61383 0 374500 -396.61383 -396.61383 0.19913409 -0.033100309 0.28586793 0.34463466 -396.61383 0 374600 -396.61383 -396.61383 0.0057498827 0.036038515 0.013235787 -0.032024653 -396.61383 0 374629 -396.61383 -396.61383 -0.010768199 -0.0085766744 -0.011505115 -0.012222806 -396.61383 0 Loop time of 0.864852 on 1 procs for 440 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 = -396.613694481 -396.613830249 -396.613830249 Force two-norm initial, final = 0.172042 3.02836e-05 Force max component initial, final = 0.14471 1.06724e-05 Final line search alpha, max atom move = 1 1.06724e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76695 | 0.76695 | 0.76695 | 0.0 | 88.68 Neigh | 0.017959 | 0.017959 | 0.017959 | 0.0 | 2.08 Comm | 0.012441 | 0.012441 | 0.012441 | 0.0 | 1.44 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.05 Other | | 0.06697 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374629 -396.56414 -396.56414 24.627367 -99.129905 -44.584323 217.59633 -396.56414 0 374700 -396.56433 -396.56433 7.4493956 5.7071366 6.602908 10.038142 -396.56433 0 374800 -396.56433 -396.56433 1.124264 1.2102138 1.6399881 0.52259001 -396.56433 0 374900 -396.56433 -396.56433 0.37487009 0.55420217 -0.34931957 0.91972767 -396.56433 0 375000 -396.56433 -396.56433 0.59027404 1.5532992 1.1195778 -0.90205487 -396.56433 0 375100 -396.56433 -396.56433 -0.0053217054 0.0016648788 -0.01543423 -0.0021957652 -396.56433 0 375200 -396.56433 -396.56433 1.7275937e-05 0.00012445279 -4.4491796e-05 -2.8133177e-05 -396.56433 0 375300 -396.56433 -396.56433 -6.7032558e-09 2.0261535e-08 -1.1430123e-06 1.102641e-06 -396.56433 0 375400 -396.56433 -396.56433 -7.9472882e-09 8.2999301e-09 -5.3659388e-09 -2.6775856e-08 -396.56433 0 375403 -396.56433 -396.56433 -5.489667e-09 -2.3837234e-09 -6.9263108e-09 -7.1589669e-09 -396.56433 0 Loop time of 1.545 on 1 procs for 774 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 = -396.56414248 -396.564330978 -396.564330978 Force two-norm initial, final = 0.216655 1.06748e-11 Force max component initial, final = 0.190014 6.25093e-12 Final line search alpha, max atom move = 1 6.25093e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.326 | 1.326 | 1.326 | 0.0 | 85.83 Neigh | 0.030227 | 0.030227 | 0.030227 | 0.0 | 1.96 Comm | 0.037372 | 0.037372 | 0.037372 | 0.0 | 2.42 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.05 Other | | 0.1504 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 375403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375403 -396.49321 -396.49321 16.160907 -219.90302 -0.07076166 268.45651 -396.49321 0 375500 -396.49349 -396.49349 0.035002222 -0.34287237 -0.024411966 0.472291 -396.49349 0 375600 -396.49349 -396.49349 0.058569226 0.071749902 0.052123996 0.051833781 -396.49349 0 375700 -396.49349 -396.49349 0.0015878898 0.0014164738 0.0030241683 0.00032302727 -396.49349 0 375800 -396.49349 -396.49349 -3.39313e-07 1.1580311e-06 6.560915e-07 -2.8320616e-06 -396.49349 0 375900 -396.49349 -396.49349 8.1375037e-09 1.5773038e-08 1.9227437e-08 -1.0587964e-08 -396.49349 0 375921 -396.49349 -396.49349 -3.4651253e-09 7.8813408e-09 -7.678184e-09 -1.0598533e-08 -396.49349 0 Loop time of 0.638933 on 1 procs for 518 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 = -396.493213625 -396.493489968 -396.493489968 Force two-norm initial, final = 0.307741 1.56713e-11 Force max component initial, final = 0.234436 9.25423e-12 Final line search alpha, max atom move = 1 9.25423e-12 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5624 | 0.5624 | 0.5624 | 0.0 | 88.02 Neigh | 0.012663 | 0.012663 | 0.012663 | 0.0 | 1.98 Comm | 0.015267 | 0.015267 | 0.015267 | 0.0 | 2.39 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.08 Other | | 0.04798 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 375921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375921 -396.40158 -396.40158 43.55041 -299.71899 40.985354 389.38487 -396.40158 0 376000 -396.40226 -396.40226 -5.8255661 7.9195985 -9.4388495 -15.957447 -396.40226 0 376100 -396.40226 -396.40226 0.70583178 1.8003558 1.4347715 -1.117632 -396.40226 0 376200 -396.40226 -396.40226 0.00011508512 0.66127863 -0.70753636 0.046602985 -396.40226 0 376300 -396.40226 -396.40226 0.0043391933 0.030471813 0.011587645 -0.029041878 -396.40226 0 376400 -396.40226 -396.40226 0.0002313618 0.00024301009 0.00022731533 0.00022375997 -396.40226 0 376500 -396.40226 -396.40226 -5.4164474e-08 -1.9071573e-06 -5.5409292e-07 2.2987568e-06 -396.40226 0 376600 -396.40226 -396.40226 2.8706518e-09 -9.8698153e-09 -3.514782e-10 1.8833249e-08 -396.40226 0 376687 -396.40226 -396.40226 -1.1582015e-08 -1.6728594e-08 -8.7287847e-09 -9.2886653e-09 -396.40226 0 Loop time of 1.10344 on 1 procs for 766 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.40157998 -396.402262482 -396.402262482 Force two-norm initial, final = 0.439828 1.84677e-11 Force max component initial, final = 0.340047 1.46131e-11 Final line search alpha, max atom move = 1 1.46131e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95889 | 0.95889 | 0.95889 | 0.0 | 86.90 Neigh | 0.024369 | 0.024369 | 0.024369 | 0.0 | 2.21 Comm | 0.023889 | 0.023889 | 0.023889 | 0.0 | 2.16 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.07 Other | | 0.09534 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376687 -396.2953 -396.2953 107.70682 -336.73515 68.804909 591.05069 -396.2953 0 376700 -396.2969 -396.2969 29.395988 33.276154 32.484251 22.427558 -396.2969 0 376800 -396.29719 -396.29719 2.276513 1.6374161 2.6550885 2.5370343 -396.29719 0 376900 -396.29719 -396.29719 2.359944 1.889429 3.365797 1.824606 -396.29719 0 377000 -396.29719 -396.29719 -0.30629451 0.0403579 -1.1246247 0.16538325 -396.29719 0 377100 -396.29719 -396.29719 0.051910129 -0.20615202 0.065204133 0.29667827 -396.29719 0 377200 -396.29719 -396.29719 0.0017142192 -0.006288005 0.0080556368 0.0033750257 -396.29719 0 377300 -396.29719 -396.29719 4.4077097e-05 1.7111584e-05 5.8554831e-05 5.6564875e-05 -396.29719 0 377390 -396.29719 -396.29719 1.3679674e-07 -6.7567155e-08 -6.5123439e-08 5.4308081e-07 -396.29719 0 Loop time of 1.50468 on 1 procs for 703 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 = -396.295298831 -396.297192368 -396.297192368 Force two-norm initial, final = 0.616385 8.92589e-10 Force max component initial, final = 0.516185 4.74208e-10 Final line search alpha, max atom move = 1 4.74208e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2562 | 1.2562 | 1.2562 | 0.0 | 83.48 Neigh | 0.10303 | 0.10303 | 0.10303 | 0.0 | 6.85 Comm | 0.021072 | 0.021072 | 0.021072 | 0.0 | 1.40 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.05 Other | | 0.1236 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377390 -396.18478 -396.18478 114.74832 -377.04871 69.577144 651.71651 -396.18478 0 377400 -396.18687 -396.18687 126.27268 121.43635 446.3788 -188.9971 -396.18687 0 377500 -396.18727 -396.18727 3.8847128 0.21526572 6.784234 4.6546388 -396.18727 0 377600 -396.18728 -396.18728 3.1329862 1.959366 6.7010299 0.73856278 -396.18728 0 377700 -396.18729 -396.18729 2.3000085 1.7236883 4.1369996 1.0393377 -396.18729 0 377800 -396.18729 -396.18729 -0.2045678 -0.3866339 -2.608723 2.3816535 -396.18729 0 377900 -396.18729 -396.18729 -0.78649315 -1.0741015 -0.36339666 -0.92198128 -396.18729 0 378000 -396.18729 -396.18729 0.11699929 0.57741727 -0.18435731 -0.042062084 -396.18729 0 378100 -396.18729 -396.18729 0.0053694132 0.056016295 0.0040616269 -0.043969682 -396.18729 0 378200 -396.18729 -396.18729 -0.00052964517 -0.00027861278 -0.00078957324 -0.00052074949 -396.18729 0 378300 -396.18729 -396.18729 -8.8538592e-07 -1.1153341e-06 -1.2895896e-06 -2.5123412e-07 -396.18729 0 378400 -396.18729 -396.18729 -3.698342e-09 9.0829069e-10 -6.1488498e-09 -5.8544671e-09 -396.18729 0 378406 -396.18729 -396.18729 -7.1346072e-09 -2.4412949e-08 1.3010972e-08 -1.0001845e-08 -396.18729 0 Loop time of 2.05803 on 1 procs for 1016 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 = -396.184781691 -396.187291858 -396.187291858 Force two-norm initial, final = 0.684201 2.60707e-11 Force max component initial, final = 0.569233 2.13321e-11 Final line search alpha, max atom move = 1 2.13321e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7728 | 1.7728 | 1.7728 | 0.0 | 86.14 Neigh | 0.057758 | 0.057758 | 0.057758 | 0.0 | 2.81 Comm | 0.10819 | 0.10819 | 0.10819 | 0.0 | 5.26 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.05 Other | | 0.118 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 62 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 : 378406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378406 -396.07627 -396.07627 107.21223 -345.83211 73.150972 594.31782 -396.07627 0 378500 -396.0785 -396.0785 -6.5226175 -1.837689 -8.7603934 -8.96977 -396.0785 0 378600 -396.0785 -396.0785 -0.7276789 0.06259968 -0.73066153 -1.5149749 -396.0785 0 378700 -396.0785 -396.0785 -0.46835045 -0.67191045 0.11087186 -0.84401276 -396.0785 0 378800 -396.0785 -396.0785 0.14768401 0.073735283 0.77346284 -0.40414608 -396.0785 0 378847 -396.0785 -396.0785 -0.031224736 0.022421048 -0.044460308 -0.071634947 -396.0785 0 Loop time of 0.89441 on 1 procs for 441 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.07626716 -396.078504659 -396.078504659 Force two-norm initial, final = 0.627379 7.86817e-05 Force max component initial, final = 0.519168 6.25676e-05 Final line search alpha, max atom move = 1 6.25676e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72743 | 0.72743 | 0.72743 | 0.0 | 81.33 Neigh | 0.044069 | 0.044069 | 0.044069 | 0.0 | 4.93 Comm | 0.043761 | 0.043761 | 0.043761 | 0.0 | 4.89 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.05 Other | | 0.07862 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 378847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378847 -395.97545 -395.97545 119.98843 -256.41084 75.0073 541.36882 -395.97545 0 378900 -395.97734 -395.97734 -11.525461 -64.674606 -5.323222 35.421444 -395.97734 0 379000 -395.97736 -395.97736 -5.6593522 -7.5748833 -5.996008 -3.4071654 -395.97736 0 379100 -395.97737 -395.97737 -0.89927149 -1.5789308 -0.52710544 -0.59177823 -395.97737 0 379200 -395.97737 -395.97737 2.4893915 -5.756318 4.4794326 8.7450598 -395.97737 0 379300 -395.97737 -395.97737 -0.28032545 -0.23036403 -0.38397381 -0.22663852 -395.97737 0 379400 -395.97737 -395.97737 -0.032005541 0.0052126855 0.010763403 -0.11199271 -395.97737 0 379463 -395.97737 -395.97737 0.015614197 0.025272674 0.026472397 -0.0049024798 -395.97737 0 Loop time of 1.33171 on 1 procs for 616 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.975445524 -395.977367962 -395.977367962 Force two-norm initial, final = 0.549874 4.309e-05 Force max component initial, final = 0.472979 2.31301e-05 Final line search alpha, max atom move = 1 2.31301e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1681 | 1.1681 | 1.1681 | 0.0 | 87.71 Neigh | 0.023259 | 0.023259 | 0.023259 | 0.0 | 1.75 Comm | 0.019871 | 0.019871 | 0.019871 | 0.0 | 1.49 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.05 Other | | 0.1197 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379463 -395.8889 -395.8889 111.00395 -200.5642 61.164696 472.41134 -395.8889 0 379500 -395.89028 -395.89028 -32.127948 -30.09364 -8.9601033 -57.330099 -395.89028 0 379600 -395.89035 -395.89035 -3.8161813 -5.7408837 7.6721105 -13.379771 -395.89035 0 379700 -395.89035 -395.89035 -1.2252813 -1.3273465 -1.2634958 -1.0850015 -395.89035 0 379800 -395.89035 -395.89035 -0.93736699 -1.3596737 -0.77476809 -0.67765913 -395.89035 0 379900 -395.89035 -395.89035 0.0047769459 0.20757716 -0.11708596 -0.076160364 -395.89035 0 380000 -395.89035 -395.89035 0.00010692568 1.5323373e-05 0.00015384968 0.000151604 -395.89035 0 380100 -395.89035 -395.89035 1.205975e-05 1.1066825e-05 1.1163176e-05 1.394925e-05 -395.89035 0 380200 -395.89035 -395.89035 1.3383108e-07 -2.1659446e-06 2.7583928e-06 -1.9095496e-07 -395.89035 0 380289 -395.89035 -395.89035 -1.8185443e-09 2.0978725e-09 -2.0820294e-09 -5.4714759e-09 -395.89035 0 Loop time of 1.75426 on 1 procs for 826 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 = -395.888903076 -395.890349763 -395.890349763 Force two-norm initial, final = 0.470346 5.79558e-12 Force max component initial, final = 0.412798 4.78069e-12 Final line search alpha, max atom move = 1 4.78069e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5414 | 1.5414 | 1.5414 | 0.0 | 87.87 Neigh | 0.050147 | 0.050147 | 0.050147 | 0.0 | 2.86 Comm | 0.02494 | 0.02494 | 0.02494 | 0.0 | 1.42 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.05 Other | | 0.1367 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380289 -395.82053 -395.82053 52.839832 -258.30112 46.990528 369.83009 -395.82053 0 380300 -395.82121 -395.82121 -33.038175 -26.110103 -52.182977 -20.821446 -395.82121 0 380400 -395.82136 -395.82136 -3.4272617 -5.8016748 -1.1106793 -3.3694309 -395.82136 0 380500 -395.82136 -395.82136 0.054381484 0.059959283 0.065076381 0.038108789 -395.82136 0 380600 -395.82136 -395.82136 0.0017273464 0.0047494615 0.0035331977 -0.00310062 -395.82136 0 380693 -395.82136 -395.82136 -6.9614365e-05 -6.4461111e-05 -7.407304e-05 -7.0308945e-05 -395.82136 0 Loop time of 0.6357 on 1 procs for 404 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.820527693 -395.821358295 -395.821358295 Force two-norm initial, final = 0.407541 1.06079e-07 Force max component initial, final = 0.323212 6.47388e-08 Final line search alpha, max atom move = 1 6.47388e-08 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5118 | 0.5118 | 0.5118 | 0.0 | 80.51 Neigh | 0.063225 | 0.063225 | 0.063225 | 0.0 | 9.95 Comm | 0.011745 | 0.011745 | 0.011745 | 0.0 | 1.85 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.06 Other | | 0.04847 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380693 -395.77103 -395.77103 -1.182608 -308.43473 38.304039 266.58286 -395.77103 0 380700 -395.77128 -395.77128 -10.709894 -18.925408 -18.364855 5.1605819 -395.77128 0 380800 -395.77141 -395.77141 -0.26102152 0.18825277 0.0026409561 -0.97395828 -395.77141 0 380900 -395.77141 -395.77141 -0.48536587 -0.56323354 -0.21411562 -0.67874844 -395.77141 0 381000 -395.77141 -395.77141 -0.2714047 -0.20863235 -0.39113148 -0.21445028 -395.77141 0 381100 -395.77141 -395.77141 -0.0029028499 -0.0025230748 -0.0023884306 -0.0037970443 -395.77141 0 381200 -395.77141 -395.77141 -5.7479721e-07 -5.7700549e-07 -5.7490595e-07 -5.7248018e-07 -395.77141 0 381282 -395.77141 -395.77141 1.0703571e-09 -4.4070953e-10 -1.4320781e-09 5.0838589e-09 -395.77141 0 Loop time of 0.614765 on 1 procs for 589 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.771033035 -395.771409184 -395.771409184 Force two-norm initial, final = 0.362464 6.58575e-12 Force max component initial, final = 0.269584 4.44298e-12 Final line search alpha, max atom move = 1 4.44298e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52583 | 0.52583 | 0.52583 | 0.0 | 85.53 Neigh | 0.020833 | 0.020833 | 0.020833 | 0.0 | 3.39 Comm | 0.017255 | 0.017255 | 0.017255 | 0.0 | 2.81 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.10 Other | | 0.05012 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 381282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381282 -395.74213 -395.74213 11.352707 -194.7349 30.441484 198.35153 -395.74213 0 381300 -395.74226 -395.74226 -2.6770225 -2.8518477 -0.47955591 -4.6996638 -395.74226 0 381400 -395.74229 -395.74229 2.6549443 4.0618177 1.1369842 2.7660309 -395.74229 0 381500 -395.74229 -395.74229 0.67390836 0.79049658 1.1348949 0.096333634 -395.74229 0 381600 -395.74229 -395.74229 0.59846676 0.96308681 0.60611069 0.22620278 -395.74229 0 381700 -395.74229 -395.74229 -0.0098678594 0.035350257 -0.077831178 0.012877343 -395.74229 0 381800 -395.74229 -395.74229 0.00020675327 0.00029376954 0.00017117022 0.00015532006 -395.74229 0 381900 -395.74229 -395.74229 -5.071283e-08 9.5836133e-09 -3.976258e-08 -1.2195952e-07 -395.74229 0 382000 -395.74229 -395.74229 -5.2960265e-09 -1.0783841e-09 -1.094072e-08 -3.8689759e-09 -395.74229 0 382007 -395.74229 -395.74229 1.5895701e-09 1.4616854e-09 2.4549322e-09 8.520926e-10 -395.74229 0 Loop time of 1.09946 on 1 procs for 725 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 = -395.742134028 -395.742291611 -395.742291611 Force two-norm initial, final = 0.246528 4.28247e-12 Force max component initial, final = 0.173376 2.14582e-12 Final line search alpha, max atom move = 1 2.14582e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97811 | 0.97811 | 0.97811 | 0.0 | 88.96 Neigh | 0.011775 | 0.011775 | 0.011775 | 0.0 | 1.07 Comm | 0.019643 | 0.019643 | 0.019643 | 0.0 | 1.79 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.06 Other | | 0.08908 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 382007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382007 -395.73611 -395.73611 48.403099 -7.9265544 19.999017 133.13683 -395.73611 0 382100 -395.73615 -395.73615 -0.060625447 -0.060534731 0.25808056 -0.37942217 -395.73615 0 382200 -395.73615 -395.73615 0.03828122 -0.028747882 0.059072959 0.084518584 -395.73615 0 382300 -395.73615 -395.73615 0.0086772531 -0.0028471801 -0.00094608286 0.029825022 -395.73615 0 382400 -395.73615 -395.73615 0.062432919 0.060929735 0.081150374 0.045218647 -395.73615 0 382500 -395.73615 -395.73615 1.9432226e-06 -8.0007611e-07 7.9885008e-06 -1.3587568e-06 -395.73615 0 382600 -395.73615 -395.73615 1.172469e-08 1.2574391e-07 -7.8127723e-08 -1.2442121e-08 -395.73615 0 382650 -395.73615 -395.73615 4.1118175e-09 3.328372e-09 4.5303583e-09 4.4767221e-09 -395.73615 0 Loop time of 0.835266 on 1 procs for 643 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.736106277 -395.736151143 -395.736151143 Force two-norm initial, final = 0.118739 7.91067e-12 Force max component initial, final = 0.116378 3.96029e-12 Final line search alpha, max atom move = 1 3.96029e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.738 | 0.738 | 0.738 | 0.0 | 88.35 Neigh | 0.011402 | 0.011402 | 0.011402 | 0.0 | 1.37 Comm | 0.032342 | 0.032342 | 0.032342 | 0.0 | 3.87 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.07 Other | | 0.05279 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 382650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382650 -395.7536 -395.7536 73.965691 170.35374 7.6512368 43.892101 -395.7536 0 382700 -395.75363 -395.75363 -3.1501664 -3.46431 -2.8299116 -3.1562776 -395.75363 0 382800 -395.75363 -395.75363 0.029742537 0.62330776 -1.0992164 0.56513621 -395.75363 0 382900 -395.75363 -395.75363 -1.079904 -1.3247168 -0.64666439 -1.268331 -395.75363 0 383000 -395.75363 -395.75363 -0.061004145 -0.19298961 0.089841715 -0.079864535 -395.75363 0 383100 -395.75363 -395.75363 0.0024660353 0.014186105 -0.018662828 0.011874829 -395.75363 0 383200 -395.75363 -395.75363 -0.00013257088 -0.00010675 -3.9238372e-05 -0.00025172428 -395.75363 0 383286 -395.75363 -395.75363 3.4672432e-08 5.9662403e-07 -3.6102914e-07 -1.3157759e-07 -395.75363 0 Loop time of 0.953469 on 1 procs for 636 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 = -395.753603202 -395.753632213 -395.753632213 Force two-norm initial, final = 0.155159 6.27633e-10 Force max component initial, final = 0.148917 5.21526e-10 Final line search alpha, max atom move = 1 5.21526e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82214 | 0.82214 | 0.82214 | 0.0 | 86.23 Neigh | 0.0024176 | 0.0024176 | 0.0024176 | 0.0 | 0.25 Comm | 0.032562 | 0.032562 | 0.032562 | 0.0 | 3.42 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.07 Other | | 0.0956 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 383286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383286 -395.79364 -395.79364 55.040699 263.52525 -6.3954365 -92.007718 -395.79364 0 383300 -395.79381 -395.79381 -23.643247 -25.866716 -54.658763 9.5957381 -395.79381 0 383400 -395.79383 -395.79383 1.2407797 4.9583963 -0.84144771 -0.39460949 -395.79383 0 383500 -395.79383 -395.79383 0.0014131527 0.069581872 0.025024307 -0.090366721 -395.79383 0 383600 -395.79383 -395.79383 0.0039478038 0.0089535507 0.0060062304 -0.0031163699 -395.79383 0 383695 -395.79383 -395.79383 -1.8304835e-05 -0.00096660526 0.00072479499 0.00018689577 -395.79383 0 Loop time of 0.689605 on 1 procs for 409 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 = -395.793638273 -395.793834002 -395.793834002 Force two-norm initial, final = 0.248701 1.08377e-06 Force max component initial, final = 0.230375 8.44886e-07 Final line search alpha, max atom move = 1 8.44886e-07 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63234 | 0.63234 | 0.63234 | 0.0 | 91.70 Neigh | 0.0093942 | 0.0093942 | 0.0093942 | 0.0 | 1.36 Comm | 0.011609 | 0.011609 | 0.011609 | 0.0 | 1.68 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.06 Other | | 0.03577 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383695 -395.8554 -395.8554 -41.052803 194.49987 -27.053564 -290.60472 -395.8554 0 383700 -395.85591 -395.85591 -39.297774 157.73116 -155.76687 -119.85761 -395.85591 0 383800 -395.85619 -395.85619 -9.4004686 -10.311666 -2.5557855 -15.333954 -395.85619 0 383900 -395.85619 -395.85619 -1.4277582 -2.382555 0.85112797 -2.7518477 -395.85619 0 384000 -395.85619 -395.85619 -0.28458027 0.014465588 -0.29035354 -0.57785285 -395.85619 0 384100 -395.85619 -395.85619 1.3415333 1.4787155 0.87006241 1.675822 -395.85619 0 384200 -395.85619 -395.85619 0.00351786 0.00035269334 0.00042576737 0.0097751192 -395.85619 0 384300 -395.85619 -395.85619 0.00029725911 -0.0037470077 0.0015521257 0.0030866593 -395.85619 0 384400 -395.85619 -395.85619 -5.6163095e-08 7.9034462e-08 -4.8572733e-07 2.3820359e-07 -395.85619 0 384500 -395.85619 -395.85619 -2.2540794e-07 -3.2947131e-07 -1.6126969e-08 -3.3062555e-07 -395.85619 0 384600 -395.85619 -395.85619 -8.3124476e-09 -8.4480265e-09 -9.2178176e-09 -7.2714986e-09 -395.85619 0 384637 -395.85619 -395.85619 -4.0418824e-09 -5.160475e-09 -3.9863653e-09 -2.9788068e-09 -395.85619 0 Loop time of 1.45319 on 1 procs for 942 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 = -395.855400294 -395.856193688 -395.856193688 Force two-norm initial, final = 0.319784 6.4912e-12 Force max component initial, final = 0.254046 4.51024e-12 Final line search alpha, max atom move = 1 4.51024e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.288 | 1.288 | 1.288 | 0.0 | 88.63 Neigh | 0.021579 | 0.021579 | 0.021579 | 0.0 | 1.48 Comm | 0.038208 | 0.038208 | 0.038208 | 0.0 | 2.63 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.06 Other | | 0.1043 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384637 -395.93906 -395.93906 -139.18409 125.1651 -55.780752 -486.93661 -395.93906 0 384700 -395.94078 -395.94078 3.5846779 21.520071 63.618615 -74.384652 -395.94078 0 384800 -395.94081 -395.94081 -2.7113023 -3.1457809 -4.0026807 -0.98544524 -395.94081 0 384900 -395.94081 -395.94081 -2.063654 -2.7894421 0.20793827 -3.6094583 -395.94081 0 385000 -395.94081 -395.94081 -1.4987508 -2.0144382 -1.1236062 -1.358208 -395.94081 0 385100 -395.94081 -395.94081 0.021019098 0.010994604 0.023575373 0.028487317 -395.94081 0 385200 -395.94081 -395.94081 0.0012774399 0.0058465511 0.0016202367 -0.003634468 -395.94081 0 385300 -395.94081 -395.94081 -0.00072375969 -0.0010799154 -0.00054910955 -0.00054225409 -395.94081 0 385400 -395.94081 -395.94081 5.5925126e-08 5.0614223e-08 2.3906189e-08 9.3254966e-08 -395.94081 0 385492 -395.94081 -395.94081 -1.070345e-08 -2.6313019e-08 4.4914634e-08 -5.0711965e-08 -395.94081 0 Loop time of 1.51119 on 1 procs for 855 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.939060768 -395.94081116 -395.94081116 Force two-norm initial, final = 0.461839 6.50136e-11 Force max component initial, final = 0.425626 4.43296e-11 Final line search alpha, max atom move = 1 4.43296e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2447 | 1.2447 | 1.2447 | 0.0 | 82.36 Neigh | 0.033612 | 0.033612 | 0.033612 | 0.0 | 2.22 Comm | 0.064932 | 0.064932 | 0.064932 | 0.0 | 4.30 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.05 Other | | 0.167 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 61 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 : 385492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385492 -396.04193 -396.04193 -158.63586 198.35674 -71.882251 -602.38206 -396.04193 0 385500 -396.04365 -396.04365 162.23897 -12.199132 290.56868 208.34735 -396.04365 0 385600 -396.04436 -396.04436 -9.1448132 -3.1281091 -16.365871 -7.9404597 -396.04436 0 385700 -396.04437 -396.04437 -1.461102 -0.38786401 -6.3469839 2.3515419 -396.04437 0 385800 -396.04437 -396.04437 -0.13946965 -0.96520058 1.082874 -0.53608235 -396.04437 0 385900 -396.04437 -396.04437 -0.0051487081 -0.003604436 0.010611501 -0.022453189 -396.04437 0 386000 -396.04437 -396.04437 -0.00047552173 -0.0038733303 0.0011859184 0.0012608468 -396.04437 0 386100 -396.04437 -396.04437 0.00030697058 0.00040821007 0.00011237582 0.00040032586 -396.04437 0 386200 -396.04437 -396.04437 -1.091902e-07 -5.0852429e-07 -2.6705235e-07 4.4800603e-07 -396.04437 0 386300 -396.04437 -396.04437 -4.8105443e-09 -2.9560866e-08 8.4347636e-08 -6.9218403e-08 -396.04437 0 386354 -396.04437 -396.04437 -3.2040841e-09 -1.0544533e-08 -5.2403964e-09 6.1726771e-09 -396.04437 0 Loop time of 1.00728 on 1 procs for 862 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.041926712 -396.044369162 -396.044369162 Force two-norm initial, final = 0.58016 1.22222e-11 Force max component initial, final = 0.526415 9.21105e-12 Final line search alpha, max atom move = 1 9.21105e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8783 | 0.8783 | 0.8783 | 0.0 | 87.20 Neigh | 0.027407 | 0.027407 | 0.027407 | 0.0 | 2.72 Comm | 0.025008 | 0.025008 | 0.025008 | 0.0 | 2.48 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.09 Other | | 0.07552 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386354 -396.15731 -396.15731 -124.88137 330.58535 -64.874482 -640.35497 -396.15731 0 386400 -396.15992 -396.15992 8.9757065 -26.921759 33.75813 20.090748 -396.15992 0 386500 -396.16 -396.16 -5.8998648 -5.6264429 -6.946437 -5.1267145 -396.16 0 386600 -396.16 -396.16 -0.38722639 -0.19531813 -0.60479405 -0.36156699 -396.16 0 386700 -396.16 -396.16 0.0020763063 0.0022916872 0.0021552113 0.0017820203 -396.16 0 386800 -396.16 -396.16 2.7659997e-08 -1.3857304e-07 -6.4376064e-08 2.859291e-07 -396.16 0 386900 -396.16 -396.16 -7.4504665e-09 5.0339722e-09 -1.441046e-08 -1.2974912e-08 -396.16 0 386918 -396.16 -396.16 -9.1505061e-10 -5.7170966e-10 -2.0983978e-09 -7.5044363e-11 -396.16 0 Loop time of 0.924122 on 1 procs for 564 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.157307394 -396.159997593 -396.159997593 Force two-norm initial, final = 0.654935 3.54202e-12 Force max component initial, final = 0.559464 1.83313e-12 Final line search alpha, max atom move = 1 1.83313e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77547 | 0.77547 | 0.77547 | 0.0 | 83.91 Neigh | 0.02527 | 0.02527 | 0.02527 | 0.0 | 2.73 Comm | 0.017775 | 0.017775 | 0.017775 | 0.0 | 1.92 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.06 Other | | 0.1049 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386918 -396.27706 -396.27706 -95.502586 406.70658 -53.441838 -639.7725 -396.27706 0 387000 -396.27975 -396.27975 -2.8217386 -2.0382665 -6.2992708 -0.12767848 -396.27975 0 387100 -396.27975 -396.27975 -1.5856194 -0.14212234 -3.9056398 -0.70909607 -396.27975 0 387188 -396.27976 -396.27976 0.13121759 0.1111637 0.2114062 0.071082856 -396.27976 0 Loop time of 0.415732 on 1 procs for 270 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 = -396.277057443 -396.279755051 -396.279755051 Force two-norm initial, final = 0.686707 0.000241623 Force max component initial, final = 0.558844 0.000184657 Final line search alpha, max atom move = 1 0.000184657 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34717 | 0.34717 | 0.34717 | 0.0 | 83.51 Neigh | 0.026224 | 0.026224 | 0.026224 | 0.0 | 6.31 Comm | 0.010851 | 0.010851 | 0.010851 | 0.0 | 2.61 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.08 Other | | 0.03111 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387188 -396.39369 -396.39369 -63.783561 391.5703 -44.326373 -538.59461 -396.39369 0 387200 -396.39522 -396.39522 -42.864809 -35.515124 -55.270616 -37.808687 -396.39522 0 387300 -396.39547 -396.39547 -10.895513 -15.527252 -9.0943715 -8.0649154 -396.39547 0 387400 -396.39548 -396.39548 -1.3815325 -1.6856629 -1.3052513 -1.1536834 -396.39548 0 387500 -396.39548 -396.39548 -0.38147086 1.1543337 -1.4460766 -0.85266967 -396.39548 0 387600 -396.39548 -396.39548 -0.0029430486 0.036185193 -0.051272992 0.0062586533 -396.39548 0 387700 -396.39548 -396.39548 -0.0011175303 0.007694407 -0.004332967 -0.0067140308 -396.39548 0 387800 -396.39548 -396.39548 1.0953652e-05 1.701715e-05 -2.8987312e-06 1.8742537e-05 -396.39548 0 387900 -396.39548 -396.39548 -2.6774688e-08 7.3822144e-09 -4.2634386e-08 -4.5071892e-08 -396.39548 0 387999 -396.39548 -396.39548 1.7869985e-08 2.9280584e-08 9.7987378e-09 1.4530634e-08 -396.39548 0 Loop time of 1.05024 on 1 procs for 811 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 = -396.393687013 -396.395477436 -396.395477436 Force two-norm initial, final = 0.601952 3.19657e-11 Force max component initial, final = 0.470391 2.55622e-11 Final line search alpha, max atom move = 1 2.55622e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89984 | 0.89984 | 0.89984 | 0.0 | 85.68 Neigh | 0.025102 | 0.025102 | 0.025102 | 0.0 | 2.39 Comm | 0.028261 | 0.028261 | 0.028261 | 0.0 | 2.69 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.10 Other | | 0.09583 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387999 -396.49595 -396.49595 13.230393 370.27631 -4.508386 -326.07675 -396.49595 0 388000 -396.49602 -396.49602 -22.945171 -12.403459 -74.83017 18.398116 -396.49602 0 388100 -396.49651 -396.49651 -5.658236 2.7444633 -7.9806215 -11.73855 -396.49651 0 388200 -396.49651 -396.49651 0.096690506 0.33044322 0.11036809 -0.15073979 -396.49651 0 388300 -396.49651 -396.49651 0.45639742 0.58377629 0.31576121 0.46965476 -396.49651 0 388400 -396.49651 -396.49651 0.00077790559 -0.0071224431 0.017833913 -0.0083777531 -396.49651 0 388415 -396.49651 -396.49651 -0.0010662514 -0.00045409465 -0.0068659761 0.0041213165 -396.49651 0 Loop time of 0.816507 on 1 procs for 416 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 = -396.495948122 -396.496513753 -396.496513753 Force two-norm initial, final = 0.438585 8.54737e-06 Force max component initial, final = 0.323358 5.99641e-06 Final line search alpha, max atom move = 1 5.99641e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68068 | 0.68068 | 0.68068 | 0.0 | 83.37 Neigh | 0.04153 | 0.04153 | 0.04153 | 0.0 | 5.09 Comm | 0.01513 | 0.01513 | 0.01513 | 0.0 | 1.85 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.06 Other | | 0.07853 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 388415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388415 -396.57626 -396.57626 21.332557 278.00923 44.523769 -258.53533 -396.57626 0 388500 -396.57653 -396.57653 2.0217447 1.0890134 1.1167925 3.8594281 -396.57653 0 388600 -396.57654 -396.57654 -0.25812771 -1.0712684 -0.84220123 1.1390866 -396.57654 0 388700 -396.57654 -396.57654 -0.21581329 0.072749589 -1.1015235 0.38133403 -396.57654 0 388800 -396.57654 -396.57654 -0.12310253 -0.76092534 0.52614335 -0.1345256 -396.57654 0 388887 -396.57654 -396.57654 -0.0021510546 -0.016925737 -0.0074609238 0.017933497 -396.57654 0 Loop time of 0.559287 on 1 procs for 472 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 = -396.576256265 -396.576536032 -396.576536032 Force two-norm initial, final = 0.337313 2.29205e-05 Force max component initial, final = 0.242779 1.56636e-05 Final line search alpha, max atom move = 1 1.56636e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47624 | 0.47624 | 0.47624 | 0.0 | 85.15 Neigh | 0.01341 | 0.01341 | 0.01341 | 0.0 | 2.40 Comm | 0.01614 | 0.01614 | 0.01614 | 0.0 | 2.89 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.10 Other | | 0.05284 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388887 -396.63464 -396.63464 -6.3603098 143.31928 92.040734 -254.44094 -396.63464 0 388900 -396.63483 -396.63483 -5.1756328 -9.6363703 -18.745257 12.854729 -396.63483 0 389000 -396.63489 -396.63489 -2.9118644 -3.7626355 -0.1910011 -4.7819566 -396.63489 0 389100 -396.63489 -396.63489 0.08611995 0.44847947 -0.55385474 0.36373513 -396.63489 0 389200 -396.63489 -396.63489 0.13588935 0.10176176 0.15353824 0.15236805 -396.63489 0 389300 -396.63489 -396.63489 0.0040569753 0.0013608484 0.0063809003 0.0044291772 -396.63489 0 389356 -396.63489 -396.63489 9.3096326e-06 5.7867898e-05 -2.380083e-05 -6.1381705e-06 -396.63489 0 Loop time of 0.625503 on 1 procs for 469 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.634639426 -396.634893798 -396.634893798 Force two-norm initial, final = 0.270703 5.50781e-08 Force max component initial, final = 0.222196 5.05273e-08 Final line search alpha, max atom move = 1 5.05273e-08 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50769 | 0.50769 | 0.50769 | 0.0 | 81.16 Neigh | 0.017717 | 0.017717 | 0.017717 | 0.0 | 2.83 Comm | 0.016789 | 0.016789 | 0.016789 | 0.0 | 2.68 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.09 Other | | 0.08263 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 389356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389356 -396.67244 -396.67244 -21.466605 10.16901 140.93173 -215.50055 -396.67244 0 389400 -396.67263 -396.67263 -4.3382423 -4.3538795 -7.576688 -1.0841595 -396.67263 0 389500 -396.67264 -396.67264 0.0066583775 -0.90416502 0.45095032 0.47318984 -396.67264 0 389600 -396.67264 -396.67264 -0.0010960113 -0.0084253161 0.0043369763 0.000800306 -396.67264 0 389700 -396.67264 -396.67264 -0.00016977481 -0.0001627797 -0.0002035004 -0.00014304431 -396.67264 0 389800 -396.67264 -396.67264 -9.2605732e-08 1.1273584e-06 3.5688059e-07 -1.7620561e-06 -396.67264 0 389900 -396.67264 -396.67264 -2.7774021e-09 -6.2334258e-11 -3.1113684e-09 -5.1585038e-09 -396.67264 0 389920 -396.67264 -396.67264 -1.200477e-08 -1.4629899e-08 -1.1096538e-08 -1.0287874e-08 -396.67264 0 Loop time of 1.26685 on 1 procs for 564 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.672436959 -396.672639476 -396.672639476 Force two-norm initial, final = 0.228035 2.063e-11 Force max component initial, final = 0.188185 1.27747e-11 Final line search alpha, max atom move = 1 1.27747e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0463 | 1.0463 | 1.0463 | 0.0 | 82.59 Neigh | 0.058194 | 0.058194 | 0.058194 | 0.0 | 4.59 Comm | 0.063647 | 0.063647 | 0.063647 | 0.0 | 5.02 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.05 Other | | 0.09796 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 389920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389920 -396.69006 -396.69006 -11.648969 -102.26976 189.86038 -122.53753 -396.69006 0 390000 -396.69015 -396.69015 -0.35485932 -2.2773419 4.6034511 -3.3906872 -396.69015 0 390100 -396.69015 -396.69015 0.91714689 0.54538495 1.8403051 0.36575059 -396.69015 0 390200 -396.69015 -396.69015 0.64557555 1.7908038 0.24485199 -0.098929104 -396.69015 0 390300 -396.69015 -396.69015 -0.4404519 -0.26165656 -0.29502422 -0.76467492 -396.69015 0 390400 -396.69015 -396.69015 -0.00024771912 0.0031386786 -0.0055174369 0.001635601 -396.69015 0 390500 -396.69015 -396.69015 1.522752e-05 1.8827203e-05 1.2321259e-05 1.4534099e-05 -396.69015 0 390581 -396.69015 -396.69015 -2.137254e-08 1.1148676e-07 -1.9907734e-07 2.3472966e-08 -396.69015 0 Loop time of 1.06652 on 1 procs for 661 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.690061828 -396.690150871 -396.690150871 Force two-norm initial, final = 0.217825 3.89478e-10 Force max component initial, final = 0.165787 1.73807e-10 Final line search alpha, max atom move = 1 1.73807e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88669 | 0.88669 | 0.88669 | 0.0 | 83.14 Neigh | 0.05129 | 0.05129 | 0.05129 | 0.0 | 4.81 Comm | 0.043022 | 0.043022 | 0.043022 | 0.0 | 4.03 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.06 Other | | 0.08472 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 390581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390581 -396.68656 -396.68656 3.4291175 -202.60921 228.46185 -15.565294 -396.68656 0 390600 -396.6866 -396.6866 6.5701596 11.602347 3.1250402 4.9830917 -396.6866 0 390700 -396.6866 -396.6866 -0.16238667 0.60632397 0.45653724 -1.5500212 -396.6866 0 390800 -396.6866 -396.6866 0.93466779 0.1145089 1.6006061 1.0888884 -396.6866 0 390900 -396.6866 -396.6866 -0.12703196 -0.20120759 -0.16107082 -0.018817483 -396.6866 0 391000 -396.6866 -396.6866 -0.00017645347 -0.0002820534 3.7196188e-05 -0.00028450321 -396.6866 0 391100 -396.6866 -396.6866 6.9707478e-06 5.4521148e-06 6.859316e-06 8.6008127e-06 -396.6866 0 391142 -396.6866 -396.6866 -4.0921367e-07 -4.9153178e-07 -3.3068075e-07 -4.0542849e-07 -396.6866 0 Loop time of 0.522671 on 1 procs for 561 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.686558233 -396.686598962 -396.686598962 Force two-norm initial, final = 0.267122 7.68569e-10 Force max component initial, final = 0.19949 4.29268e-10 Final line search alpha, max atom move = 1 4.29268e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45746 | 0.45746 | 0.45746 | 0.0 | 87.52 Neigh | 0.0026298 | 0.0026298 | 0.0026298 | 0.0 | 0.50 Comm | 0.014589 | 0.014589 | 0.014589 | 0.0 | 2.79 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.10 Other | | 0.04733 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391142 -396.66017 -396.66017 -1.138521 -300.66337 240.11095 57.136852 -396.66017 0 391200 -396.66023 -396.66023 0.00018976337 0.008930876 0.20592055 -0.21428213 -396.66023 0 391300 -396.66023 -396.66023 -0.11187526 -0.13345355 -0.09400264 -0.10816959 -396.66023 0 391400 -396.66023 -396.66023 0.12260146 0.082436464 0.19544178 0.089926131 -396.66023 0 391500 -396.66023 -396.66023 0.018236017 0.083918854 -0.033626827 0.004416023 -396.66023 0 391600 -396.66023 -396.66023 5.5447084e-07 -7.3077782e-05 -2.4862699e-06 7.7227464e-05 -396.66023 0 391700 -396.66023 -396.66023 2.814155e-09 -3.0296954e-09 6.6580376e-09 4.8141226e-09 -396.66023 0 391758 -396.66023 -396.66023 4.3874858e-09 1.2404879e-08 3.4891044e-09 -2.7315254e-09 -396.66023 0 Loop time of 0.695985 on 1 procs for 616 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.660171821 -396.660231051 -396.660231051 Force two-norm initial, final = 0.339725 1.15534e-11 Force max component initial, final = 0.262535 1.08343e-11 Final line search alpha, max atom move = 1 1.08343e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62683 | 0.62683 | 0.62683 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015918 | 0.015918 | 0.015918 | 0.0 | 2.29 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.09 Other | | 0.05248 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 391758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391758 -396.60992 -396.60992 -24.304999 -401.70274 209.73438 119.05337 -396.60992 0 391800 -396.61002 -396.61002 4.8439127 4.3327518 6.6308589 3.5681274 -396.61002 0 391900 -396.61002 -396.61002 -0.017889728 0.18251652 0.0081637404 -0.24434944 -396.61002 0 392000 -396.61002 -396.61002 0.31358537 0.50646206 0.22831855 0.20597551 -396.61002 0 392100 -396.61002 -396.61002 -0.10661127 -0.24486021 -0.12755004 0.052576459 -396.61002 0 392200 -396.61002 -396.61002 2.9078383e-05 0.0013211267 -0.00033886061 -0.00089503092 -396.61002 0 392300 -396.61002 -396.61002 3.6030714e-05 4.8011456e-05 2.9941947e-05 3.013874e-05 -396.61002 0 392400 -396.61002 -396.61002 5.1998643e-08 -3.8265876e-07 -2.9789569e-08 5.6844426e-07 -396.61002 0 392486 -396.61002 -396.61002 -2.9482934e-09 -2.0736024e-09 -4.5767619e-09 -2.1945159e-09 -396.61002 0 Loop time of 0.940573 on 1 procs for 728 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.609918455 -396.610017134 -396.610017134 Force two-norm initial, final = 0.409302 6.11975e-12 Force max component initial, final = 0.350761 3.99551e-12 Final line search alpha, max atom move = 1 3.99551e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82447 | 0.82447 | 0.82447 | 0.0 | 87.66 Neigh | 0.0064976 | 0.0064976 | 0.0064976 | 0.0 | 0.69 Comm | 0.019309 | 0.019309 | 0.019309 | 0.0 | 2.05 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.11 Other | | 0.08911 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 392486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392486 -396.55115 -396.55115 105.32792 70.859386 -190.07495 435.19931 -396.55115 0 392500 -396.5517 -396.5517 -28.587931 -24.201883 6.3994658 -67.961376 -396.5517 0 392600 -396.55183 -396.55183 -0.26323641 0.023466155 0.32148635 -1.1346617 -396.55183 0 392700 -396.55183 -396.55183 0.019462483 0.15679879 -0.49736012 0.39894878 -396.55183 0 392800 -396.55183 -396.55183 -0.064539996 -0.082268389 -0.061387665 -0.049963933 -396.55183 0 392826 -396.55183 -396.55183 -0.0078950557 -0.012067809 -0.039429642 0.027812284 -396.55183 0 Loop time of 0.772465 on 1 procs for 340 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.55114754 -396.551829687 -396.551829687 Force two-norm initial, final = 0.428616 5.08691e-05 Force max component initial, final = 0.380003 3.44367e-05 Final line search alpha, max atom move = 1 3.44367e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63183 | 0.63183 | 0.63183 | 0.0 | 81.79 Neigh | 0.047193 | 0.047193 | 0.047193 | 0.0 | 6.11 Comm | 0.051754 | 0.051754 | 0.051754 | 0.0 | 6.70 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.05 Other | | 0.0412 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392826 -396.47054 -396.47054 39.11294 -407.60702 150.41418 374.53167 -396.47054 0 392900 -396.47113 -396.47113 0.51082562 13.702673 -15.775809 3.6056133 -396.47113 0 393000 -396.47115 -396.47115 2.5023519 2.950914 4.9836248 -0.42748294 -396.47115 0 393100 -396.47115 -396.47115 1.3281333 -0.59427 2.0503972 2.5282727 -396.47115 0 393200 -396.47115 -396.47115 0.34361852 0.58382538 0.24419232 0.20283786 -396.47115 0 393300 -396.47115 -396.47115 0.01422353 0.017690611 0.0076040504 0.017375929 -396.47115 0 393400 -396.47115 -396.47115 -4.1914398e-05 -4.9069126e-05 -5.7213163e-05 -1.9460903e-05 -396.47115 0 393500 -396.47115 -396.47115 -4.2136968e-07 -2.0973304e-06 6.9609297e-06 -6.1277084e-06 -396.47115 0 393598 -396.47115 -396.47115 2.9160585e-09 6.4463835e-09 7.2107657e-09 -4.9089736e-09 -396.47115 0 Loop time of 1.55848 on 1 procs for 772 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.470535069 -396.471148882 -396.471148882 Force two-norm initial, final = 0.506822 1.65919e-11 Force max component initial, final = 0.355939 6.29608e-12 Final line search alpha, max atom move = 1 6.29608e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2879 | 1.2879 | 1.2879 | 0.0 | 82.64 Neigh | 0.030555 | 0.030555 | 0.030555 | 0.0 | 1.96 Comm | 0.035458 | 0.035458 | 0.035458 | 0.0 | 2.28 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.05 Other | | 0.2036 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393598 -396.38039 -396.38039 92.84644 -389.50577 86.272051 581.77304 -396.38039 0 393600 -396.38055 -396.38055 42.89614 73.308669 84.788583 -29.408832 -396.38055 0 393700 -396.38203 -396.38203 -0.5577315 2.0027742 4.8889377 -8.5649065 -396.38203 0 393800 -396.38204 -396.38204 -1.4119073 -0.67473733 -1.8188799 -1.7421046 -396.38204 0 393900 -396.38204 -396.38204 -0.26268192 -0.6689906 -0.049983208 -0.069071953 -396.38204 0 394000 -396.38204 -396.38204 0.0055840756 -0.016279512 -0.0021506656 0.035182405 -396.38204 0 394015 -396.38204 -396.38204 -0.044525885 -0.063542902 -0.047913597 -0.022121155 -396.38204 0 Loop time of 0.969907 on 1 procs for 417 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.380392924 -396.38203703 -396.38203703 Force two-norm initial, final = 0.630865 7.76256e-05 Force max component initial, final = 0.508049 5.55117e-05 Final line search alpha, max atom move = 1 5.55117e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84296 | 0.84296 | 0.84296 | 0.0 | 86.91 Neigh | 0.042994 | 0.042994 | 0.042994 | 0.0 | 4.43 Comm | 0.014443 | 0.014443 | 0.014443 | 0.0 | 1.49 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.05 Other | | 0.06891 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 394015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394015 -396.29256 -396.29256 90.954668 -346.37354 43.001418 576.23612 -396.29256 0 394100 -396.29424 -396.29424 -3.8788034 5.1040447 -18.141176 1.4007212 -396.29424 0 394200 -396.29425 -396.29425 0.3787148 1.1769911 1.0654987 -1.1063454 -396.29425 0 394300 -396.29425 -396.29425 0.15312136 -0.1670174 0.50914282 0.11723866 -396.29425 0 394400 -396.29425 -396.29425 0.0017222491 0.007547301 0.0046251272 -0.0070056809 -396.29425 0 394500 -396.29425 -396.29425 -0.00057109641 -0.00023948088 -0.00050255987 -0.0009712485 -396.29425 0 394600 -396.29425 -396.29425 4.9946848e-07 1.0081138e-06 -8.3392091e-06 8.8295008e-06 -396.29425 0 394700 -396.29425 -396.29425 -4.0487136e-09 -1.4896009e-07 2.664662e-08 1.1016733e-07 -396.29425 0 394744 -396.29425 -396.29425 -3.9493498e-09 -4.5239242e-10 -6.6709395e-09 -4.7247174e-09 -396.29425 0 Loop time of 1.15056 on 1 procs for 729 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 = -396.292555005 -396.294245916 -396.294245916 Force two-norm initial, final = 0.605189 1.00788e-11 Force max component initial, final = 0.503265 5.82653e-12 Final line search alpha, max atom move = 1 5.82653e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98708 | 0.98708 | 0.98708 | 0.0 | 85.79 Neigh | 0.058523 | 0.058523 | 0.058523 | 0.0 | 5.09 Comm | 0.025082 | 0.025082 | 0.025082 | 0.0 | 2.18 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.07 Other | | 0.07887 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394744 -396.21239 -396.21239 94.088574 -247.1188 33.003478 496.38104 -396.21239 0 394800 -396.21367 -396.21367 -0.63538158 -8.5476159 11.117765 -4.4762934 -396.21367 0 394900 -396.2137 -396.2137 2.3478864 -1.7759936 3.9271821 4.8924708 -396.2137 0 395000 -396.2137 -396.2137 0.28618263 1.0395738 -0.26828384 0.087257898 -396.2137 0 395100 -396.2137 -396.2137 0.32379864 -0.90389052 2.043621 -0.16833458 -396.2137 0 395200 -396.2137 -396.2137 0.10556364 0.13761194 0.0076663883 0.17141261 -396.2137 0 395300 -396.2137 -396.2137 -0.0013943656 -0.012315987 -0.0043105405 0.012443431 -396.2137 0 395400 -396.2137 -396.2137 -7.0523464e-05 -4.9564836e-05 -0.00013821806 -2.3787494e-05 -396.2137 0 395500 -396.2137 -396.2137 8.6418384e-08 1.3807227e-06 -1.2510293e-06 1.2956183e-07 -396.2137 0 395600 -396.2137 -396.2137 -1.2227564e-09 -2.889353e-09 2.9579588e-10 -1.0747121e-09 -396.2137 0 395634 -396.2137 -396.2137 2.5104138e-09 2.0890966e-09 2.2789944e-09 3.1631504e-09 -396.2137 0 Loop time of 1.31545 on 1 procs for 890 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 = -396.212386086 -396.21370394 -396.21370394 Force two-norm initial, final = 0.501684 4.26833e-12 Force max component initial, final = 0.433567 2.76251e-12 Final line search alpha, max atom move = 1 2.76251e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1244 | 1.1244 | 1.1244 | 0.0 | 85.47 Neigh | 0.036879 | 0.036879 | 0.036879 | 0.0 | 2.80 Comm | 0.030898 | 0.030898 | 0.030898 | 0.0 | 2.35 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.02 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.08 Other | | 0.122 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 64 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 : 395634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395634 -396.14446 -396.14446 73.817895 -207.38383 35.125663 393.71185 -396.14446 0 395700 -396.14532 -396.14532 10.408707 10.686652 16.893668 3.645802 -396.14532 0 395800 -396.14532 -396.14532 1.2457742 0.95124961 1.9624318 0.82364129 -396.14532 0 395900 -396.14532 -396.14532 0.50907102 0.42496679 0.33468178 0.7675645 -396.14532 0 396000 -396.14532 -396.14532 -0.34324464 0.56689406 -1.9840488 0.38742077 -396.14532 0 396100 -396.14532 -396.14532 -0.0065168732 -0.0074518267 -0.0052226635 -0.0068761293 -396.14532 0 396200 -396.14532 -396.14532 -0.00058475735 -0.00052572853 -0.00066940398 -0.00055913955 -396.14532 0 396300 -396.14532 -396.14532 -3.1482355e-05 2.4090383e-05 -1.9040338e-05 -9.949711e-05 -396.14532 0 396400 -396.14532 -396.14532 3.9709116e-09 -4.0166729e-08 4.3438146e-08 8.6413175e-09 -396.14532 0 396419 -396.14532 -396.14532 1.0404598e-09 3.1595181e-09 1.2279218e-09 -1.2660605e-09 -396.14532 0 Loop time of 1.84854 on 1 procs for 785 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.144460341 -396.145322896 -396.145322896 Force two-norm initial, final = 0.403477 6.47731e-12 Force max component initial, final = 0.343925 2.76053e-12 Final line search alpha, max atom move = 1 2.76053e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6097 | 1.6097 | 1.6097 | 0.0 | 87.08 Neigh | 0.047813 | 0.047813 | 0.047813 | 0.0 | 2.59 Comm | 0.05431 | 0.05431 | 0.05431 | 0.0 | 2.94 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.05 Other | | 0.1356 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 396419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396419 -396.09091 -396.09091 5.3069323 -281.15415 32.675097 264.39985 -396.09091 0 396500 -396.0913 -396.0913 -0.55632956 3.5104523 -1.7723282 -3.4071128 -396.0913 0 396600 -396.09131 -396.09131 -0.89412405 -0.83427434 -1.4257066 -0.42239125 -396.09131 0 396700 -396.09131 -396.09131 -0.27619821 -0.052564977 -0.36344117 -0.41258847 -396.09131 0 396800 -396.09131 -396.09131 -0.0093529589 -0.033509014 -0.017741782 0.023191919 -396.09131 0 396900 -396.09131 -396.09131 -0.00081371177 -0.0003766772 -0.0010212504 -0.0010432077 -396.09131 0 397000 -396.09131 -396.09131 -4.3158092e-06 -5.7999506e-06 -3.8867646e-06 -3.2607125e-06 -396.09131 0 397100 -396.09131 -396.09131 -2.0150185e-08 -2.6801505e-08 1.2424745e-08 -4.6073796e-08 -396.09131 0 397105 -396.09131 -396.09131 1.1267858e-08 1.6057949e-08 1.1379928e-08 6.3656973e-09 -396.09131 0 Loop time of 1.40184 on 1 procs for 686 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.090907498 -396.091306532 -396.091306532 Force two-norm initial, final = 0.345196 2.24394e-11 Force max component initial, final = 0.245621 1.40311e-11 Final line search alpha, max atom move = 1 1.40311e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2506 | 1.2506 | 1.2506 | 0.0 | 89.21 Neigh | 0.010447 | 0.010447 | 0.010447 | 0.0 | 0.75 Comm | 0.019443 | 0.019443 | 0.019443 | 0.0 | 1.39 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.016364 | 0.016364 | 0.016364 | 0.0 | 1.17 Other | | 0.1048 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397105 -396.05294 -396.05294 -22.950565 -257.04316 23.682293 164.50917 -396.05294 0 397200 -396.05309 -396.05309 -0.99396252 -0.15233631 -0.6229019 -2.2066493 -396.05309 0 397300 -396.05309 -396.05309 -0.84867849 -1.6309336 -1.4782749 0.56317308 -396.05309 0 397400 -396.05309 -396.05309 -0.43140004 0.15668898 -0.26858479 -1.1823043 -396.05309 0 397500 -396.05309 -396.05309 0.000693813 0.016519408 0.019892357 -0.034330326 -396.05309 0 397600 -396.05309 -396.05309 -0.0033534253 -0.00089461622 -0.0018930563 -0.0072726033 -396.05309 0 397700 -396.05309 -396.05309 8.4074572e-07 2.2639918e-06 -8.6389595e-08 3.4463497e-07 -396.05309 0 397800 -396.05309 -396.05309 6.9926419e-08 -1.278377e-07 -9.4582795e-07 1.2834449e-06 -396.05309 0 397900 -396.05309 -396.05309 -2.4108983e-09 6.7991159e-09 -4.4850876e-09 -9.5467231e-09 -396.05309 0 397948 -396.05309 -396.05309 -1.0197271e-08 -1.2682994e-08 -1.0283135e-08 -7.6256826e-09 -396.05309 0 Loop time of 1.51038 on 1 procs for 843 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.052944336 -396.053092189 -396.053092189 Force two-norm initial, final = 0.270158 1.58933e-11 Force max component initial, final = 0.224563 1.1082e-11 Final line search alpha, max atom move = 1 1.1082e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3432 | 1.3432 | 1.3432 | 0.0 | 88.93 Neigh | 0.0070624 | 0.0070624 | 0.0070624 | 0.0 | 0.47 Comm | 0.024722 | 0.024722 | 0.024722 | 0.0 | 1.64 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.06 Other | | 0.1342 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 397948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397948 -396.03323 -396.03323 -8.0968022 -123.47732 7.7444285 91.442483 -396.03323 0 398000 -396.03327 -396.03327 -9.4392547 -4.0487621 -9.6464591 -14.622543 -396.03327 0 398100 -396.03327 -396.03327 0.16985705 0.082514708 -0.47983042 0.90688686 -396.03327 0 398200 -396.03327 -396.03327 0.0072701988 0.0044058907 -0.016407374 0.03381208 -396.03327 0 398300 -396.03327 -396.03327 0.00045774196 -0.00023063971 0.00012432673 0.0014795389 -396.03327 0 398400 -396.03327 -396.03327 -3.2260938e-07 -1.9615886e-07 -2.3475146e-07 -5.3691782e-07 -396.03327 0 398500 -396.03327 -396.03327 5.8160222e-09 3.1560484e-09 1.8048757e-08 -3.7567387e-09 -396.03327 0 398559 -396.03327 -396.03327 -1.0365762e-08 9.4740326e-10 -1.1725834e-08 -2.0318856e-08 -396.03327 0 Loop time of 0.787518 on 1 procs for 611 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 = -396.033233469 -396.033266762 -396.033266762 Force two-norm initial, final = 0.135339 2.20498e-11 Force max component initial, final = 0.107875 1.77504e-11 Final line search alpha, max atom move = 1 1.77504e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69064 | 0.69064 | 0.69064 | 0.0 | 87.70 Neigh | 0.0049641 | 0.0049641 | 0.0049641 | 0.0 | 0.63 Comm | 0.03141 | 0.03141 | 0.03141 | 0.0 | 3.99 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.07 Other | | 0.05981 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398559 -396.0337 -396.0337 16.003868 39.775102 -11.553103 19.789603 -396.0337 0 398600 -396.03371 -396.03371 0.40308649 0.91237272 0.45921509 -0.16232833 -396.03371 0 398700 -396.03371 -396.03371 0.074974081 -0.30872378 0.25104935 0.28259668 -396.03371 0 398800 -396.03371 -396.03371 0.010669698 0.16318208 0.059431821 -0.1906048 -396.03371 0 398900 -396.03371 -396.03371 -0.0063242817 -0.0091056489 -0.017383908 0.0075167112 -396.03371 0 399000 -396.03371 -396.03371 -6.6627763e-07 6.4302649e-06 -6.5769708e-06 -1.852127e-06 -396.03371 0 399084 -396.03371 -396.03371 7.9278542e-08 6.4791774e-08 9.8410818e-08 7.4633034e-08 -396.03371 0 Loop time of 0.594663 on 1 procs for 525 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 = -396.033699141 -396.033707094 -396.033707094 Force two-norm initial, final = 0.0417131 1.29001e-10 Force max component initial, final = 0.0347492 8.59781e-11 Final line search alpha, max atom move = 1 8.59781e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51933 | 0.51933 | 0.51933 | 0.0 | 87.33 Neigh | 0.0028927 | 0.0028927 | 0.0028927 | 0.0 | 0.49 Comm | 0.013429 | 0.013429 | 0.013429 | 0.0 | 2.26 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.09 Other | | 0.05838 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 399084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399084 -396.05456 -396.05456 26.466495 174.85193 -26.22862 -69.223822 -396.05456 0 399100 -396.05464 -396.05464 -6.0997228 -7.2247538 0.76282855 -11.837243 -396.05464 0 399200 -396.05465 -396.05465 2.53877 1.8935766 1.843079 3.8796545 -396.05465 0 399300 -396.05465 -396.05465 0.13676328 0.74128567 0.41806032 -0.74905616 -396.05465 0 399400 -396.05465 -396.05465 0.0075545287 0.030891627 0.0053693247 -0.013597366 -396.05465 0 399500 -396.05465 -396.05465 7.7372982e-06 9.947576e-05 -0.00012776332 5.1499449e-05 -396.05465 0 399600 -396.05465 -396.05465 1.0473478e-07 -8.7651132e-08 2.5532658e-07 1.465289e-07 -396.05465 0 399700 -396.05465 -396.05465 -9.5570492e-09 -8.4021096e-09 5.0973232e-09 -2.5366361e-08 -396.05465 0 399701 -396.05465 -396.05465 7.9025182e-09 7.5447229e-09 1.3305425e-08 2.8574064e-09 -396.05465 0 Loop time of 0.676854 on 1 procs for 617 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 = -396.054559759 -396.054649471 -396.054649471 Force two-norm initial, final = 0.169357 1.52659e-11 Force max component initial, final = 0.152759 1.16247e-11 Final line search alpha, max atom move = 1 1.16247e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59875 | 0.59875 | 0.59875 | 0.0 | 88.46 Neigh | 0.0075152 | 0.0075152 | 0.0075152 | 0.0 | 1.11 Comm | 0.016536 | 0.016536 | 0.016536 | 0.0 | 2.44 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.09 Other | | 0.05329 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 399701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399701 -396.09504 -396.09504 -10.64569 200.74798 -34.209275 -198.47577 -396.09504 0 399800 -396.09542 -396.09542 2.8174928 -0.76989286 2.7158781 6.5064932 -396.09542 0 399900 -396.09542 -396.09542 -0.50406218 0.03289326 -2.3506221 0.8055423 -396.09542 0 400000 -396.09542 -396.09542 0.090812944 0.19880909 0.16585573 -0.092225992 -396.09542 0 400100 -396.09542 -396.09542 0.009983111 0.020384645 0.016055009 -0.0064903209 -396.09542 0 400200 -396.09542 -396.09542 -0.0010180951 -0.0013561447 -0.00065703652 -0.001041104 -396.09542 0 400300 -396.09542 -396.09542 1.175222e-05 0.00014415116 -0.00018167213 7.2777621e-05 -396.09542 0 400400 -396.09542 -396.09542 1.1692701e-06 7.3466227e-07 1.6662595e-06 1.1068886e-06 -396.09542 0 400444 -396.09542 -396.09542 7.9252244e-08 7.7185809e-08 6.3080415e-08 9.7490508e-08 -396.09542 0 Loop time of 0.972278 on 1 procs for 743 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.095040153 -396.095419453 -396.095419453 Force two-norm initial, final = 0.257004 1.73879e-10 Force max component initial, final = 0.175383 8.51787e-11 Final line search alpha, max atom move = 1 8.51787e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82189 | 0.82189 | 0.82189 | 0.0 | 84.53 Neigh | 0.027342 | 0.027342 | 0.027342 | 0.0 | 2.81 Comm | 0.021363 | 0.021363 | 0.021363 | 0.0 | 2.20 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.07 Other | | 0.1009 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400444 -396.15501 -396.15501 -81.067953 148.159 -36.894001 -354.46885 -396.15501 0 400500 -396.15596 -396.15596 5.0475304 3.2180861 4.3196357 7.6048695 -396.15596 0 400600 -396.15598 -396.15598 -0.68683498 2.7623336 -3.2616401 -1.5611984 -396.15598 0 400700 -396.15598 -396.15598 0.31157544 -0.16900363 1.2237816 -0.12005166 -396.15598 0 400800 -396.15598 -396.15598 0.043459227 0.36727018 -0.68785808 0.45096558 -396.15598 0 400900 -396.15598 -396.15598 -0.096679396 -0.09443624 -0.089729201 -0.10587275 -396.15598 0 401000 -396.15598 -396.15598 0.00014350439 0.00014873543 0.00013619242 0.00014558531 -396.15598 0 401100 -396.15598 -396.15598 -4.867555e-07 1.2044855e-06 -1.4865784e-06 -1.1781736e-06 -396.15598 0 401200 -396.15598 -396.15598 -1.1921809e-07 -1.0611775e-07 -1.0082507e-07 -1.5071145e-07 -396.15598 0 401300 -396.15598 -396.15598 -2.4758164e-08 -8.1409705e-09 -2.2030682e-08 -4.4102839e-08 -396.15598 0 401349 -396.15598 -396.15598 2.8707665e-09 2.0778126e-09 4.8747608e-09 1.6597261e-09 -396.15598 0 Loop time of 1.61106 on 1 procs for 905 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 = -396.155011596 -396.155981836 -396.155981836 Force two-norm initial, final = 0.352209 5.04903e-12 Force max component initial, final = 0.309662 4.25795e-12 Final line search alpha, max atom move = 1 4.25795e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3801 | 1.3801 | 1.3801 | 0.0 | 85.67 Neigh | 0.022256 | 0.022256 | 0.022256 | 0.0 | 1.38 Comm | 0.042928 | 0.042928 | 0.042928 | 0.0 | 2.66 Output | 0.0060928 | 0.0060928 | 0.0060928 | 0.0 | 0.38 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.06 Other | | 0.1587 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401349 -396.23283 -396.23283 -89.956419 224.06235 -36.008347 -457.92326 -396.23283 0 401400 -396.23427 -396.23427 34.047274 -27.254143 90.55001 38.845956 -396.23427 0 401500 -396.23431 -396.23431 2.5830921 4.8112428 1.0029959 1.9350376 -396.23431 0 401600 -396.23431 -396.23431 1.1712921 0.75414464 0.15765984 2.6020717 -396.23431 0 401700 -396.23431 -396.23431 0.74267186 1.7661085 -0.0058459172 0.46775298 -396.23431 0 401800 -396.23431 -396.23431 -0.0052532177 -0.00072727988 -0.0075595557 -0.0074728177 -396.23431 0 401900 -396.23431 -396.23431 -2.2196715e-05 0.00013109139 -0.00024808116 5.0399627e-05 -396.23431 0 402000 -396.23431 -396.23431 -2.4372804e-06 -2.9442614e-06 -3.2303947e-06 -1.137185e-06 -396.23431 0 402079 -396.23431 -396.23431 4.1276545e-07 1.4762715e-07 6.8864822e-07 4.0202099e-07 -396.23431 0 Loop time of 0.769863 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.232830502 -396.23431411 -396.23431411 Force two-norm initial, final = 0.46343 7.10182e-10 Force max component initial, final = 0.39998 6.0142e-10 Final line search alpha, max atom move = 1 6.0142e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66287 | 0.66287 | 0.66287 | 0.0 | 86.10 Neigh | 0.017528 | 0.017528 | 0.017528 | 0.0 | 2.28 Comm | 0.021491 | 0.021491 | 0.021491 | 0.0 | 2.79 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.10 Other | | 0.06706 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 402079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402079 -396.32291 -396.32291 -63.569755 359.98106 -47.205622 -503.4847 -396.32291 0 402100 -396.32448 -396.32448 33.292476 49.201548 23.878958 26.796922 -396.32448 0 402200 -396.32465 -396.32465 -0.10612512 -3.1759599 1.769852 1.0877326 -396.32465 0 402300 -396.32465 -396.32465 0.42839683 0.42303039 0.72642752 0.13573258 -396.32465 0 402400 -396.32465 -396.32465 0.017935502 0.070263592 0.0045219693 -0.020979056 -396.32465 0 402445 -396.32465 -396.32465 -0.0011648067 -0.00090469151 -0.0011034627 -0.0014862658 -396.32465 0 Loop time of 0.561812 on 1 procs for 366 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 = -396.322911049 -396.324652547 -396.324652547 Force two-norm initial, final = 0.558702 2.22728e-06 Force max component initial, final = 0.439703 1.29822e-06 Final line search alpha, max atom move = 1 1.29822e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45954 | 0.45954 | 0.45954 | 0.0 | 81.80 Neigh | 0.021441 | 0.021441 | 0.021441 | 0.0 | 3.82 Comm | 0.012678 | 0.012678 | 0.012678 | 0.0 | 2.26 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.08 Other | | 0.0676 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402445 -396.4178 -396.4178 -43.007378 429.2004 -92.411829 -465.8107 -396.4178 0 402500 -396.41921 -396.41921 -71.870315 -51.477991 -33.699313 -130.43364 -396.41921 0 402600 -396.41923 -396.41923 -2.1935843 0.55941377 -2.6327771 -4.5073896 -396.41923 0 402700 -396.41923 -396.41923 -0.017671767 0.24497883 -0.32949705 0.031502926 -396.41923 0 402800 -396.41923 -396.41923 0.01094523 0.01483896 0.0072578757 0.010738855 -396.41923 0 402900 -396.41923 -396.41923 -2.1916123e-07 1.9549019e-06 -2.1900718e-06 -4.2231382e-07 -396.41923 0 402957 -396.41923 -396.41923 5.8775278e-09 3.6706512e-08 -7.0458718e-08 5.138479e-08 -396.41923 0 Loop time of 1.12874 on 1 procs for 512 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.417804148 -396.419230158 -396.419230158 Force two-norm initial, final = 0.573239 9.86972e-11 Force max component initial, final = 0.406742 6.1526e-11 Final line search alpha, max atom move = 1 6.1526e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0061 | 1.0061 | 1.0061 | 0.0 | 89.13 Neigh | 0.021032 | 0.021032 | 0.021032 | 0.0 | 1.86 Comm | 0.030166 | 0.030166 | 0.030166 | 0.0 | 2.67 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.05 Other | | 0.07082 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 402957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402957 -396.50545 -396.50545 39.774329 483.39515 -149.94818 -214.12399 -396.50545 0 403000 -396.50581 -396.50581 -2.7714663 7.0741129 0.19266368 -15.581176 -396.50581 0 403100 -396.50583 -396.50583 0.64913104 0.73456254 1.3054277 -0.092597093 -396.50583 0 403200 -396.50583 -396.50583 0.74361117 1.1132169 1.1966087 -0.0789921 -396.50583 0 403300 -396.50583 -396.50583 0.45172108 0.68038521 -0.082617334 0.75739538 -396.50583 0 403400 -396.50583 -396.50583 -0.017128469 0.064834766 -0.025929601 -0.090290571 -396.50583 0 403500 -396.50583 -396.50583 -0.13670952 -0.11501481 -0.15704986 -0.13806387 -396.50583 0 403600 -396.50583 -396.50583 -0.0046169938 -0.0053342139 -0.0040000869 -0.0045166805 -396.50583 0 403700 -396.50583 -396.50583 -1.4320663e-05 -1.0642591e-05 -1.4958056e-05 -1.7361344e-05 -396.50583 0 403800 -396.50583 -396.50583 -3.0919909e-09 -2.5377041e-09 1.5101582e-08 -2.183985e-08 -396.50583 0 403900 -396.50583 -396.50583 -9.9132549e-09 -8.6754108e-09 5.7107472e-09 -2.6775101e-08 -396.50583 0 403965 -396.50583 -396.50583 -4.992314e-09 -3.0041952e-09 -8.3940749e-09 -3.578672e-09 -396.50583 0 Loop time of 2.01689 on 1 procs for 1008 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.505451536 -396.505827645 -396.505827645 Force two-norm initial, final = 0.483834 8.59736e-12 Force max component initial, final = 0.422057 7.33041e-12 Final line search alpha, max atom move = 1 7.33041e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.774 | 1.774 | 1.774 | 0.0 | 87.96 Neigh | 0.048152 | 0.048152 | 0.048152 | 0.0 | 2.39 Comm | 0.039812 | 0.039812 | 0.039812 | 0.0 | 1.97 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.05 Other | | 0.1537 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 44 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 : 403965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403965 -396.57296 -396.57296 76.217232 454.74882 -178.41368 -47.683439 -396.57296 0 404000 -396.57305 -396.57305 -1.9114449 -3.0898528 -1.1990733 -1.4454086 -396.57305 0 404100 -396.57305 -396.57305 -0.50718346 0.14718225 0.3764914 -2.045224 -396.57305 0 404200 -396.57305 -396.57305 -0.26730215 -0.60486883 -0.20052781 0.0034901968 -396.57305 0 404300 -396.57305 -396.57305 -0.21839133 0.14668474 -0.3179469 -0.48391182 -396.57305 0 404400 -396.57305 -396.57305 -0.024913666 -0.043511931 -0.0020047757 -0.029224292 -396.57305 0 404500 -396.57305 -396.57305 -1.4005546e-05 3.8030601e-05 0.00015009497 -0.00023014221 -396.57305 0 404600 -396.57305 -396.57305 -8.5333013e-07 -6.7293709e-07 -8.276344e-07 -1.0594189e-06 -396.57305 0 404700 -396.57305 -396.57305 9.5867574e-08 2.3869973e-07 1.5225863e-07 -1.0335563e-07 -396.57305 0 404743 -396.57305 -396.57305 2.2286848e-09 4.3816263e-09 2.2097324e-09 9.469556e-11 -396.57305 0 Loop time of 1.53139 on 1 procs for 778 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.572961341 -396.573054891 -396.573054891 Force two-norm initial, final = 0.428773 8.54123e-12 Force max component initial, final = 0.39705 3.82469e-12 Final line search alpha, max atom move = 1 3.82469e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3419 | 1.3419 | 1.3419 | 0.0 | 87.63 Neigh | 0.0025618 | 0.0025618 | 0.0025618 | 0.0 | 0.17 Comm | 0.03671 | 0.03671 | 0.03671 | 0.0 | 2.40 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.05 Other | | 0.1492 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404743 -396.61714 -396.61714 55.68357 356.80995 -169.53377 -20.22547 -396.61714 0 404800 -396.61719 -396.61719 -1.1375088 -0.42660139 -0.30974174 -2.6761834 -396.61719 0 404900 -396.61719 -396.61719 -0.005176632 -0.0059925091 -0.010111507 0.00057411977 -396.61719 0 405000 -396.61719 -396.61719 -4.3794279e-05 -4.400679e-05 -3.6071287e-05 -5.130476e-05 -396.61719 0 405100 -396.61719 -396.61719 1.0891157e-08 9.2788451e-08 2.7723809e-07 -3.3735307e-07 -396.61719 0 405200 -396.61719 -396.61719 9.0744638e-09 4.6063882e-09 2.1527326e-09 2.0464271e-08 -396.61719 0 405215 -396.61719 -396.61719 -8.1825785e-09 -7.8105637e-09 -1.1927861e-08 -4.809311e-09 -396.61719 0 Loop time of 0.875515 on 1 procs for 472 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.617139802 -396.617192929 -396.617192929 Force two-norm initial, final = 0.345393 1.6192e-11 Force max component initial, final = 0.311553 1.04171e-11 Final line search alpha, max atom move = 1 1.04171e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7756 | 0.7756 | 0.7756 | 0.0 | 88.59 Neigh | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.13 Comm | 0.011778 | 0.011778 | 0.011778 | 0.0 | 1.35 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.05 Other | | 0.08638 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405215 -396.63938 -396.63938 26.815624 240.84335 -135.55786 -24.838616 -396.63938 0 405300 -396.63941 -396.63941 0.076079193 -0.54774905 1.1969671 -0.42098049 -396.63941 0 405400 -396.63941 -396.63941 0.30396777 0.51908709 0.23480469 0.15801154 -396.63941 0 405500 -396.63941 -396.63941 0.11841709 0.19805063 -0.065622501 0.22282314 -396.63941 0 405600 -396.63941 -396.63941 0.0026074826 0.0048293481 0.0098670659 -0.0068739663 -396.63941 0 405700 -396.63941 -396.63941 -3.5536003e-05 -4.8402621e-05 -2.7771981e-05 -3.0433407e-05 -396.63941 0 405800 -396.63941 -396.63941 -6.7724693e-08 -1.4418538e-07 -1.0808429e-08 -4.818027e-08 -396.63941 0 405882 -396.63941 -396.63941 -5.1877778e-09 1.7647494e-08 -3.6439764e-09 -2.9566852e-08 -396.63941 0 Loop time of 1.31381 on 1 procs for 667 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.639382872 -396.639410519 -396.639410519 Force two-norm initial, final = 0.24231 3.06009e-11 Force max component initial, final = 0.210303 2.58187e-11 Final line search alpha, max atom move = 1 2.58187e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1244 | 1.1244 | 1.1244 | 0.0 | 85.58 Neigh | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.06 Comm | 0.049301 | 0.049301 | 0.049301 | 0.0 | 3.75 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.05 Other | | 0.1385 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405882 -396.64173 -396.64173 17.484762 124.57401 -86.393315 14.273592 -396.64173 0 405900 -396.64174 -396.64174 -0.6842232 3.5424349 -5.4347894 -0.1603151 -396.64174 0 406000 -396.64174 -396.64174 -0.05894007 0.046523827 -0.031433325 -0.19191071 -396.64174 0 406100 -396.64174 -396.64174 -0.0027177825 -0.0030271642 -0.0014616464 -0.003664537 -396.64174 0 406116 -396.64174 -396.64174 -0.00032050711 -0.0001752601 0.0027335564 -0.0035198176 -396.64174 0 Loop time of 0.481787 on 1 procs for 234 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.641726703 -396.641740786 -396.641740786 Force two-norm initial, final = 0.13321 3.94605e-06 Force max component initial, final = 0.108779 3.07356e-06 Final line search alpha, max atom move = 1 3.07356e-06 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39578 | 0.39578 | 0.39578 | 0.0 | 82.15 Neigh | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 0.26 Comm | 0.018728 | 0.018728 | 0.018728 | 0.0 | 3.89 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.06 Other | | 0.06569 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 406116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406116 -396.62496 -396.62496 23.681039 11.397503 -32.853936 92.49955 -396.62496 0 406200 -396.62501 -396.62501 -0.78185262 -0.855061 -0.31448158 -1.1760153 -396.62501 0 406300 -396.62501 -396.62501 -1.0120258 0.24952089 -1.8265264 -1.4590717 -396.62501 0 406400 -396.62501 -396.62501 -0.3838701 0.090499598 -0.80777115 -0.43433876 -396.62501 0 406500 -396.62501 -396.62501 0.83018987 0.48888955 0.93519007 1.06649 -396.62501 0 406600 -396.62501 -396.62501 0.00058171034 0.00043024399 0.0010024795 0.00031240749 -396.62501 0 406700 -396.62501 -396.62501 2.9138119e-05 6.5104898e-05 -3.0611036e-05 5.2920495e-05 -396.62501 0 406800 -396.62501 -396.62501 8.736886e-08 2.7258842e-06 -9.2490521e-07 -1.5388724e-06 -396.62501 0 406900 -396.62501 -396.62501 3.9796346e-09 -3.3251492e-08 3.1400537e-08 1.3789858e-08 -396.62501 0 407000 -396.62501 -396.62501 4.1932378e-09 -2.8395789e-09 5.5852307e-09 9.8340617e-09 -396.62501 0 407018 -396.62501 -396.62501 1.023062e-10 -2.2133938e-09 -2.4019008e-09 4.9222132e-09 -396.62501 0 Loop time of 1.60935 on 1 procs for 902 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.624957144 -396.62500637 -396.62500637 Force two-norm initial, final = 0.0888513 5.44822e-12 Force max component initial, final = 0.0807724 4.29806e-12 Final line search alpha, max atom move = 1 4.29806e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3864 | 1.3864 | 1.3864 | 0.0 | 86.15 Neigh | 0.005465 | 0.005465 | 0.005465 | 0.0 | 0.34 Comm | 0.048589 | 0.048589 | 0.048589 | 0.0 | 3.02 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.020434 | 0.020434 | 0.020434 | 0.0 | 1.27 Other | | 0.1482 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407018 -396.58844 -396.58844 21.040235 -110.17749 16.192966 157.10523 -396.58844 0 407100 -396.58854 -396.58854 -0.80319641 -1.0583008 -0.24913119 -1.1021572 -396.58854 0 407200 -396.58854 -396.58854 0.076830478 -0.51111308 -0.15264959 0.8942541 -396.58854 0 407300 -396.58854 -396.58854 -0.016034392 -0.010864965 -0.030610708 -0.0066275026 -396.58854 0 407400 -396.58854 -396.58854 -0.00062918366 -0.000578119 -0.00053481823 -0.00077461375 -396.58854 0 407500 -396.58854 -396.58854 -1.5064287e-09 -3.0313355e-08 6.9232737e-09 1.8870796e-08 -396.58854 0 407504 -396.58854 -396.58854 -8.9530836e-09 -1.2975395e-08 -7.8224747e-09 -6.0613815e-09 -396.58854 0 Loop time of 0.720258 on 1 procs for 486 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 = -396.588439935 -396.588542905 -396.588542905 Force two-norm initial, final = 0.170853 1.74283e-11 Force max component initial, final = 0.137192 1.13321e-11 Final line search alpha, max atom move = 1 1.13321e-11 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60553 | 0.60553 | 0.60553 | 0.0 | 84.07 Neigh | 0.015549 | 0.015549 | 0.015549 | 0.0 | 2.16 Comm | 0.014168 | 0.014168 | 0.014168 | 0.0 | 1.97 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.07 Other | | 0.08441 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 407504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407504 -396.53056 -396.53056 13.918411 -225.70129 57.955136 209.50138 -396.53056 0 407600 -396.53073 -396.53073 2.8484744 4.4084671 2.3894569 1.7474992 -396.53073 0 407700 -396.53073 -396.53073 -0.27536846 0.027991784 -0.43966302 -0.41443415 -396.53073 0 407800 -396.53073 -396.53073 -0.01000533 0.59394094 -0.17464514 -0.4493118 -396.53073 0 407900 -396.53073 -396.53073 0.05129984 0.011676501 0.045152767 0.097070251 -396.53073 0 408000 -396.53073 -396.53073 7.6483217e-05 -6.6573641e-05 0.00026112699 3.4896306e-05 -396.53073 0 408100 -396.53073 -396.53073 -1.765544e-07 -2.0449992e-07 -1.3848409e-07 -1.866792e-07 -396.53073 0 408200 -396.53073 -396.53073 3.7796295e-09 -5.0466109e-08 4.0614184e-08 2.1190813e-08 -396.53073 0 408300 -396.53073 -396.53073 8.455294e-09 5.3383632e-09 1.4457702e-08 5.5698166e-09 -396.53073 0 408324 -396.53073 -396.53073 1.3472778e-09 -2.0668193e-09 1.7578035e-09 4.3508493e-09 -396.53073 0 Loop time of 1.35426 on 1 procs for 820 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 = -396.530560594 -396.530727325 -396.530727325 Force two-norm initial, final = 0.276305 5.14882e-12 Force max component initial, final = 0.197099 3.79909e-12 Final line search alpha, max atom move = 1 3.79909e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2008 | 1.2008 | 1.2008 | 0.0 | 88.67 Neigh | 0.044745 | 0.044745 | 0.044745 | 0.0 | 3.30 Comm | 0.023095 | 0.023095 | 0.023095 | 0.0 | 1.71 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.06 Other | | 0.08467 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 27 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408324 -396.4508 -396.4508 33.292255 -307.02051 92.679509 314.21777 -396.4508 0 408400 -396.45121 -396.45121 11.625645 0.0089121398 6.3221454 28.545876 -396.45121 0 408500 -396.45121 -396.45121 1.1859975 2.3625494 1.4364039 -0.24096088 -396.45121 0 408600 -396.45121 -396.45121 0.088465467 0.40941186 -0.6501011 0.50608565 -396.45121 0 408700 -396.45121 -396.45121 0.0086016942 -0.0017924661 0.0013156108 0.026281938 -396.45121 0 408800 -396.45121 -396.45121 -6.646673e-06 -6.7209991e-06 -6.6317636e-06 -6.5872563e-06 -396.45121 0 408900 -396.45121 -396.45121 3.6595853e-09 -6.0754089e-10 1.2995629e-08 -1.4093325e-09 -396.45121 0 408911 -396.45121 -396.45121 -1.2243701e-08 -5.7527464e-09 -1.6304435e-08 -1.4673921e-08 -396.45121 0 Loop time of 0.651949 on 1 procs for 587 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.450804323 -396.451214706 -396.451214706 Force two-norm initial, final = 0.397553 2.39671e-11 Force max component initial, final = 0.274403 1.42374e-11 Final line search alpha, max atom move = 1 1.42374e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56385 | 0.56385 | 0.56385 | 0.0 | 86.49 Neigh | 0.019848 | 0.019848 | 0.019848 | 0.0 | 3.04 Comm | 0.016847 | 0.016847 | 0.016847 | 0.0 | 2.58 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.09 Other | | 0.05071 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408911 -396.35347 -396.35347 95.742886 -339.48179 112.00462 514.70582 -396.35347 0 409000 -396.3548 -396.3548 0.45663386 1.4104018 -0.37090186 0.33040163 -396.3548 0 409100 -396.35481 -396.35481 -1.8228511 -1.8580666 -2.1216407 -1.4888459 -396.35481 0 409200 -396.35481 -396.35481 -0.03309372 -0.15923608 -0.13262539 0.19258031 -396.35481 0 409300 -396.35481 -396.35481 0.012083799 0.057099948 -0.01564913 -0.0051994208 -396.35481 0 409400 -396.35481 -396.35481 -0.00073296128 -0.00073136947 0.00063991774 -0.0021074321 -396.35481 0 409500 -396.35481 -396.35481 1.0501046e-05 1.2134791e-05 1.1002365e-05 8.365983e-06 -396.35481 0 409600 -396.35481 -396.35481 -4.3235413e-08 -1.1297004e-08 -3.6022559e-08 -8.2386675e-08 -396.35481 0 409686 -396.35481 -396.35481 -5.9709478e-09 -5.398268e-09 -7.8346063e-09 -4.6799692e-09 -396.35481 0 Loop time of 1.25719 on 1 procs for 775 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.353472361 -396.354807144 -396.354807144 Force two-norm initial, final = 0.56158 1.15698e-11 Force max component initial, final = 0.449502 6.84194e-12 Final line search alpha, max atom move = 1 6.84194e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0551 | 1.0551 | 1.0551 | 0.0 | 83.93 Neigh | 0.064992 | 0.064992 | 0.064992 | 0.0 | 5.17 Comm | 0.034883 | 0.034883 | 0.034883 | 0.0 | 2.77 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.07 Other | | 0.1012 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409686 -396.24898 -396.24898 123.28945 -368.53611 96.435024 641.96942 -396.24898 0 409700 -396.25095 -396.25095 -39.440983 30.615173 -0.72382263 -148.2143 -396.25095 0 409800 -396.25127 -396.25127 -0.65299428 4.6869015 -6.5644406 -0.08144374 -396.25127 0 409900 -396.25127 -396.25127 -0.10876505 0.088399633 -0.062835212 -0.35185956 -396.25127 0 410000 -396.25127 -396.25127 -0.13069009 -0.10786123 -0.18044251 -0.10376652 -396.25127 0 410100 -396.25127 -396.25127 0.1678026 0.090800782 0.15921942 0.2533876 -396.25127 0 410200 -396.25127 -396.25127 0.001340078 0.0017942302 0.001322131 0.00090387266 -396.25127 0 410300 -396.25127 -396.25127 7.4381576e-05 0.0002264862 -5.2660967e-06 1.9246292e-06 -396.25127 0 410370 -396.25127 -396.25127 5.1590117e-07 2.5002942e-06 2.591556e-06 -3.5441467e-06 -396.25127 0 Loop time of 1.40528 on 1 procs for 684 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.248975825 -396.251272696 -396.251272696 Force two-norm initial, final = 0.673668 9.27834e-09 Force max component initial, final = 0.560697 3.09491e-09 Final line search alpha, max atom move = 1 3.09491e-09 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2374 | 1.2374 | 1.2374 | 0.0 | 88.06 Neigh | 0.050516 | 0.050516 | 0.050516 | 0.0 | 3.59 Comm | 0.022113 | 0.022113 | 0.022113 | 0.0 | 1.57 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.06 Other | | 0.09423 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410370 -396.14567 -396.14567 97.375665 -358.93596 67.25725 583.8057 -396.14567 0 410400 -396.14764 -396.14764 9.0440141 -60.244046 23.808974 63.567114 -396.14764 0 410500 -396.14772 -396.14772 -0.56325054 0.32094076 0.55382612 -2.5645185 -396.14772 0 410600 -396.14772 -396.14772 -1.1014545 -1.6463648 -0.85064942 -0.80734939 -396.14772 0 410700 -396.14772 -396.14772 -0.53044597 -0.63852051 -0.26359252 -0.68922487 -396.14772 0 410800 -396.14773 -396.14773 -0.062245099 -0.0062284339 -0.035404131 -0.14510273 -396.14773 0 410900 -396.14773 -396.14773 -0.00016772138 -0.00019019302 -0.00049181529 0.00017884418 -396.14773 0 410961 -396.14773 -396.14773 -5.3663723e-06 -3.2872326e-06 -6.2404101e-06 -6.5714743e-06 -396.14773 0 Loop time of 0.677157 on 1 procs for 591 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 = -396.145669724 -396.147725119 -396.147725119 Force two-norm initial, final = 0.622996 9.05574e-09 Force max component initial, final = 0.509964 5.73936e-09 Final line search alpha, max atom move = 1 5.73936e-09 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58428 | 0.58428 | 0.58428 | 0.0 | 86.28 Neigh | 0.019258 | 0.019258 | 0.019258 | 0.0 | 2.84 Comm | 0.017829 | 0.017829 | 0.017829 | 0.0 | 2.63 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.09 Other | | 0.05503 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410961 -396.04902 -396.04902 92.879779 -279.33812 41.322914 516.65455 -396.04902 0 411000 -396.05066 -396.05066 -2.9665095 -0.80565461 -17.406127 9.3122532 -396.05066 0 411100 -396.05071 -396.05071 -0.62852583 -0.16146452 -1.2231974 -0.50091561 -396.05071 0 411200 -396.05071 -396.05071 0.018859858 -0.0079749147 0.017796447 0.046758041 -396.05071 0 411300 -396.05071 -396.05071 0.073962155 0.095848975 0.051371737 0.074665753 -396.05071 0 411400 -396.05071 -396.05071 -6.1560095e-08 -1.1939905e-06 -8.6486514e-07 1.8741753e-06 -396.05071 0 411500 -396.05071 -396.05071 6.8453689e-09 4.9384718e-09 4.2058295e-09 1.1391805e-08 -396.05071 0 411534 -396.05071 -396.05071 -2.4762706e-08 -2.8299112e-08 -4.5173133e-08 -8.1587406e-10 -396.05071 0 Loop time of 0.918913 on 1 procs for 573 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.049021456 -396.050706586 -396.050706586 Force two-norm initial, final = 0.534808 4.73448e-11 Force max component initial, final = 0.451359 3.9467e-11 Final line search alpha, max atom move = 1 3.9467e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71414 | 0.71414 | 0.71414 | 0.0 | 77.72 Neigh | 0.04692 | 0.04692 | 0.04692 | 0.0 | 5.11 Comm | 0.059662 | 0.059662 | 0.059662 | 0.0 | 6.49 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.06 Other | | 0.09748 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411534 -395.96555 -395.96555 87.209309 -212.58226 28.903929 445.30626 -395.96555 0 411600 -395.96678 -395.96678 18.402025 19.94004 20.969919 14.296117 -395.96678 0 411700 -395.9668 -395.9668 3.3706626 2.0747892 3.1764744 4.8607243 -395.9668 0 411800 -395.9668 -395.9668 0.034789834 -0.073215773 0.33010025 -0.15251498 -395.9668 0 411900 -395.9668 -395.9668 -0.0073870596 -0.37388738 0.2343009 0.1174253 -395.9668 0 412000 -395.9668 -395.9668 -1.8521386e-05 -0.00013249585 0.00027352078 -0.00019658908 -395.9668 0 412100 -395.9668 -395.9668 -1.924767e-07 -9.772394e-07 1.6489655e-06 -1.2491562e-06 -395.9668 0 412196 -395.9668 -395.9668 4.414596e-09 6.5876188e-09 6.6427303e-09 1.3439001e-11 -395.9668 0 Loop time of 0.885088 on 1 procs for 662 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.965550447 -395.966798568 -395.966798568 Force two-norm initial, final = 0.449273 1.17025e-11 Force max component initial, final = 0.389077 5.80448e-12 Final line search alpha, max atom move = 1 5.80448e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74864 | 0.74864 | 0.74864 | 0.0 | 84.58 Neigh | 0.021713 | 0.021713 | 0.021713 | 0.0 | 2.45 Comm | 0.035495 | 0.035495 | 0.035495 | 0.0 | 4.01 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.08 Other | | 0.07837 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 412196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412196 -395.89916 -395.89916 38.260938 -257.56721 27.00026 345.34977 -395.89916 0 412200 -395.89951 -395.89951 496.33553 627.62461 140.15135 721.23062 -395.89951 0 412300 -395.89987 -395.89987 0.94596721 1.2270698 0.78761578 0.82321603 -395.89987 0 412400 -395.89987 -395.89987 -0.13888553 0.1061736 -0.50415766 -0.018672547 -395.89987 0 412500 -395.89987 -395.89987 -0.093617713 -0.31883309 -0.028716715 0.066696661 -395.89987 0 412600 -395.89987 -395.89987 -0.0064867298 -0.0027735607 -0.014732968 -0.0019536612 -395.89987 0 412700 -395.89987 -395.89987 0.00050534004 0.0064399199 0.00030290216 -0.0052268019 -395.89987 0 412800 -395.89987 -395.89987 -0.00010898907 -0.00010972483 -0.00014606795 -7.1174436e-05 -395.89987 0 412900 -395.89987 -395.89987 -1.7394366e-07 -3.0199606e-07 1.1610207e-05 -1.1830042e-05 -395.89987 0 413000 -395.89987 -395.89987 -6.867397e-09 -7.5065034e-09 -6.3605898e-09 -6.7350979e-09 -395.89987 0 413037 -395.89987 -395.89987 3.0287663e-10 8.4767744e-09 -1.047832e-08 2.9101752e-09 -395.89987 0 Loop time of 0.974993 on 1 procs for 841 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 = -395.899159128 -395.8998712 -395.8998712 Force two-norm initial, final = 0.38775 1.27839e-11 Force max component initial, final = 0.301779 9.15665e-12 Final line search alpha, max atom move = 1 9.15665e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82998 | 0.82998 | 0.82998 | 0.0 | 85.13 Neigh | 0.034992 | 0.034992 | 0.034992 | 0.0 | 3.59 Comm | 0.02517 | 0.02517 | 0.02517 | 0.0 | 2.58 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.08 Other | | 0.08385 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 413037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413037 -395.85066 -395.85066 -9.8198002 -301.1105 26.454769 245.19633 -395.85066 0 413100 -395.85097 -395.85097 11.060777 48.35299 25.249796 -40.420454 -395.85097 0 413200 -395.85097 -395.85097 0.0028455919 0.0065907958 -0.034378957 0.036324937 -395.85097 0 413300 -395.85097 -395.85097 -0.0085211877 -0.05922477 0.13638651 -0.1027253 -395.85097 0 413400 -395.85097 -395.85097 0.0036972945 0.0018793913 -0.011343913 0.020556405 -395.85097 0 413451 -395.85097 -395.85097 -0.0006255007 -0.0014103689 0.00020555174 -0.00067168494 -395.85097 0 Loop time of 0.729601 on 1 procs for 414 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 = -395.850657969 -395.850974909 -395.850974909 Force two-norm initial, final = 0.344456 1.70762e-06 Force max component initial, final = 0.263142 1.23278e-06 Final line search alpha, max atom move = 1 1.23278e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59411 | 0.59411 | 0.59411 | 0.0 | 81.43 Neigh | 0.015697 | 0.015697 | 0.015697 | 0.0 | 2.15 Comm | 0.037955 | 0.037955 | 0.037955 | 0.0 | 5.20 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.07 Other | | 0.08124 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 413451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413451 -395.82183 -395.82183 4.5910091 -190.17631 23.622459 180.32688 -395.82183 0 413500 -395.82195 -395.82195 -6.1532923 -18.289528 1.6270409 -1.7973897 -395.82195 0 413600 -395.82196 -395.82196 0.21624433 -1.677808 2.1122927 0.21424829 -395.82196 0 413700 -395.82196 -395.82196 -0.68028002 -1.239394 1.1805379 -1.981984 -395.82196 0 413800 -395.82196 -395.82196 -0.45011429 -1.0202162 -0.4234785 0.093351772 -395.82196 0 413900 -395.82196 -395.82196 -0.0026647965 -0.0054301549 0.0020218419 -0.0045860765 -395.82196 0 414000 -395.82196 -395.82196 3.474058e-05 3.6339074e-05 3.510077e-05 3.2781897e-05 -395.82196 0 414100 -395.82196 -395.82196 -3.9150024e-07 6.0942215e-07 -2.4758028e-07 -1.5363426e-06 -395.82196 0 414200 -395.82196 -395.82196 2.9242209e-08 2.8458703e-08 9.9692496e-09 4.9298675e-08 -395.82196 0 414283 -395.82196 -395.82196 -4.6239816e-10 4.2058712e-10 -1.941514e-09 1.3373238e-10 -395.82196 0 Loop time of 1.61514 on 1 procs for 832 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 = -395.821828943 -395.821957564 -395.821957564 Force two-norm initial, final = 0.231933 2.73416e-12 Force max component initial, final = 0.166201 1.69674e-12 Final line search alpha, max atom move = 1 1.69674e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3772 | 1.3772 | 1.3772 | 0.0 | 85.27 Neigh | 0.057866 | 0.057866 | 0.057866 | 0.0 | 3.58 Comm | 0.022388 | 0.022388 | 0.022388 | 0.0 | 1.39 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.05 Other | | 0.1567 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 414283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414283 -395.81498 -395.81498 41.192221 -12.473559 15.856701 120.19352 -395.81498 0 414300 -395.815 -395.815 3.2472574 2.7135695 3.5101964 3.5180062 -395.815 0 414400 -395.81501 -395.81501 0.029390851 0.049033125 -0.025000286 0.064139715 -395.81501 0 414500 -395.81501 -395.81501 0.0011823046 -0.0015624388 0.0043892714 0.00072008123 -395.81501 0 414600 -395.81501 -395.81501 0.00041958583 0.00083697798 -0.00011058534 0.00053236485 -395.81501 0 414700 -395.81501 -395.81501 -7.0403918e-08 -1.7690518e-07 -1.3872364e-08 -2.0434214e-08 -395.81501 0 414800 -395.81501 -395.81501 -1.377116e-08 -1.2837237e-08 -1.2737172e-08 -1.5739072e-08 -395.81501 0 414828 -395.81501 -395.81501 -1.4134061e-09 -6.0137166e-09 -3.6693101e-10 2.1404293e-09 -395.81501 0 Loop time of 1.15491 on 1 procs for 545 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 = -395.814975745 -395.815010327 -395.815010327 Force two-norm initial, final = 0.107285 7.99985e-12 Force max component initial, final = 0.105044 5.25604e-12 Final line search alpha, max atom move = 1 5.25604e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0324 | 1.0324 | 1.0324 | 0.0 | 89.40 Neigh | 0.036172 | 0.036172 | 0.036172 | 0.0 | 3.13 Comm | 0.01603 | 0.01603 | 0.01603 | 0.0 | 1.39 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.05 Other | | 0.06953 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 414828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414828 -395.83086 -395.83086 68.444121 158.3264 7.3442491 39.661716 -395.83086 0 414900 -395.83089 -395.83089 0.8904844 -1.908278 2.4357732 2.1439579 -395.83089 0 415000 -395.83089 -395.83089 0.024654815 -0.02256667 -0.21293306 0.30946418 -395.83089 0 415100 -395.83089 -395.83089 -0.36732361 -0.49692833 -0.42843365 -0.17660886 -395.83089 0 415200 -395.83089 -395.83089 1.0592884 0.83998479 1.0589968 1.2788837 -395.83089 0 415300 -395.83089 -395.83089 0.0022487367 -0.0097572478 0.013494622 0.0030088364 -395.83089 0 415400 -395.83089 -395.83089 7.8604391e-05 -0.00034496028 0.00027343191 0.00030734155 -395.83089 0 415500 -395.83089 -395.83089 1.5791027e-06 1.3626177e-06 1.7150965e-06 1.6595938e-06 -395.83089 0 415600 -395.83089 -395.83089 1.7960815e-08 7.0248007e-08 2.4125844e-08 -4.0491405e-08 -395.83089 0 415612 -395.83089 -395.83089 1.5538149e-09 2.2616877e-09 2.0566222e-09 3.4313479e-10 -395.83089 0 Loop time of 1.00542 on 1 procs for 784 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.830861906 -395.830888717 -395.830888717 Force two-norm initial, final = 0.144136 5.98789e-12 Force max component initial, final = 0.138376 1.97663e-12 Final line search alpha, max atom move = 1 1.97663e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86954 | 0.86954 | 0.86954 | 0.0 | 86.49 Neigh | 0.0028088 | 0.0028088 | 0.0028088 | 0.0 | 0.28 Comm | 0.021652 | 0.021652 | 0.021652 | 0.0 | 2.15 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.08 Other | | 0.1105 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 415612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415612 -395.8687 -395.8687 55.499512 249.68609 1.0029373 -84.190492 -395.8687 0 415700 -395.86887 -395.86887 -0.7640239 1.7792078 -2.398166 -1.6731135 -395.86887 0 415800 -395.86887 -395.86887 1.7595568 2.2819977 0.6155771 2.3810956 -395.86887 0 415900 -395.86887 -395.86887 -0.61104913 -2.1067519 -0.18497727 0.45858175 -395.86887 0 416000 -395.86887 -395.86887 -0.03096814 -0.13522216 0.12762076 -0.085303017 -395.86887 0 416100 -395.86887 -395.86887 0.00030466879 0.0027499716 -0.00055232769 -0.0012836375 -395.86887 0 416200 -395.86887 -395.86887 3.1499364e-06 4.6533024e-06 5.1030818e-06 -3.0657495e-07 -395.86887 0 416300 -395.86887 -395.86887 -1.1500736e-09 -6.3197976e-09 -2.5158944e-08 2.8028521e-08 -395.86887 0 416394 -395.86887 -395.86887 9.2521499e-10 4.7066469e-09 -3.1753554e-11 -1.8992484e-09 -395.86887 0 Loop time of 1.03546 on 1 procs for 782 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.868696723 -395.868873982 -395.868873982 Force two-norm initial, final = 0.235005 7.086e-12 Force max component initial, final = 0.218233 4.11321e-12 Final line search alpha, max atom move = 1 4.11321e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91494 | 0.91494 | 0.91494 | 0.0 | 88.36 Neigh | 0.0082133 | 0.0082133 | 0.0082133 | 0.0 | 0.79 Comm | 0.034859 | 0.034859 | 0.034859 | 0.0 | 3.37 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.07 Other | | 0.07654 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 416394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416394 -395.92785 -395.92785 -28.846775 188.96687 -7.6890009 -267.8182 -395.92785 0 416400 -395.92833 -395.92833 -87.037298 -109.74875 -84.300557 -67.062588 -395.92833 0 416500 -395.92855 -395.92855 -0.91370989 -2.8983453 1.0336376 -0.8764219 -395.92855 0 416600 -395.92855 -395.92855 -0.60861609 -0.53087288 -1.3365986 0.041623213 -395.92855 0 416700 -395.92855 -395.92855 -0.44474261 -0.39646526 -1.213155 0.27539247 -395.92855 0 416800 -395.92855 -395.92855 -0.10109189 0.032137357 0.238532 -0.57394503 -395.92855 0 416900 -395.92855 -395.92855 -0.0065065501 -0.003122368 -0.0053376719 -0.01105961 -395.92855 0 417000 -395.92855 -395.92855 -4.0643206e-05 -9.3537767e-06 -1.8010103e-05 -9.4565739e-05 -395.92855 0 417100 -395.92855 -395.92855 4.6393102e-06 4.4682122e-06 4.7573916e-06 4.6923267e-06 -395.92855 0 417200 -395.92855 -395.92855 8.4377473e-09 2.29557e-08 -1.9300283e-08 2.1657825e-08 -395.92855 0 417300 -395.92855 -395.92855 -3.254621e-09 -3.0968527e-10 -4.6460095e-09 -4.8081681e-09 -395.92855 0 417301 -395.92855 -395.92855 1.5203127e-09 3.6591033e-09 1.3816581e-09 -4.7982338e-10 -395.92855 0 Loop time of 1.16114 on 1 procs for 907 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 = -395.927848924 -395.928552547 -395.928552547 Force two-norm initial, final = 0.299561 4.08218e-12 Force max component initial, final = 0.234081 3.19751e-12 Final line search alpha, max atom move = 1 3.19751e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98637 | 0.98637 | 0.98637 | 0.0 | 84.95 Neigh | 0.033758 | 0.033758 | 0.033758 | 0.0 | 2.91 Comm | 0.042555 | 0.042555 | 0.042555 | 0.0 | 3.66 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.08 Other | | 0.09732 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417301 -396.00834 -396.00834 -106.69928 148.33841 -22.306863 -446.12938 -396.00834 0 417400 -396.00983 -396.00983 57.417243 102.08224 21.784977 48.384509 -396.00983 0 417500 -396.00985 -396.00985 -5.289781 -4.9776675 -7.1792461 -3.7124295 -396.00985 0 417600 -396.00985 -396.00985 0.0051195866 -0.0012919816 0.0044412449 0.012209496 -396.00985 0 417700 -396.00985 -396.00985 -0.0003391914 -0.00032589891 -0.00035574862 -0.00033592668 -396.00985 0 417754 -396.00985 -396.00985 -7.9377551e-07 -1.0702332e-06 -9.8811026e-07 -3.2298308e-07 -396.00985 0 Loop time of 0.855398 on 1 procs for 453 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.00833669 -396.00985387 -396.00985387 Force two-norm initial, final = 0.430078 1.36056e-09 Force max component initial, final = 0.389888 9.35048e-10 Final line search alpha, max atom move = 1 9.35048e-10 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73142 | 0.73142 | 0.73142 | 0.0 | 85.51 Neigh | 0.036405 | 0.036405 | 0.036405 | 0.0 | 4.26 Comm | 0.01575 | 0.01575 | 0.01575 | 0.0 | 1.84 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.06 Other | | 0.07124 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417754 -396.10693 -396.10693 -122.92984 235.35568 -46.372816 -557.77238 -396.10693 0 417800 -396.10895 -396.10895 -6.9273981 -20.864667 -14.566636 14.649108 -396.10895 0 417900 -396.10907 -396.10907 -3.4913032 -3.4811156 -5.4400421 -1.552752 -396.10907 0 418000 -396.10908 -396.10908 -0.57233342 -0.99681343 -0.25159327 -0.46859357 -396.10908 0 418100 -396.10908 -396.10908 -0.6296058 -0.65249897 -0.55538093 -0.68093749 -396.10908 0 418200 -396.10908 -396.10908 -0.68949718 -0.51633059 -1.3028023 -0.24935862 -396.10908 0 418300 -396.10908 -396.10908 -0.0017094163 -0.0013614189 -0.004998416 0.0012315859 -396.10908 0 418400 -396.10908 -396.10908 -1.3067115e-05 -2.6611772e-05 -2.669441e-05 1.4104837e-05 -396.10908 0 418500 -396.10908 -396.10908 1.5405672e-07 2.0343054e-07 9.6830745e-08 1.6190888e-07 -396.10908 0 418547 -396.10908 -396.10908 -7.2837978e-08 -9.82282e-08 -3.9453195e-08 -8.0832539e-08 -396.10908 0 Loop time of 1.18063 on 1 procs for 793 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.106931798 -396.109076305 -396.109076305 Force two-norm initial, final = 0.551377 1.17754e-10 Force max component initial, final = 0.487361 8.57956e-11 Final line search alpha, max atom move = 1 8.57956e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92954 | 0.92954 | 0.92954 | 0.0 | 78.73 Neigh | 0.096838 | 0.096838 | 0.096838 | 0.0 | 8.20 Comm | 0.039839 | 0.039839 | 0.039839 | 0.0 | 3.37 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.07 Other | | 0.1135 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418547 -396.21655 -396.21655 -105.73213 355.0022 -67.971507 -604.22707 -396.21655 0 418600 -396.21894 -396.21894 -19.309452 -73.156869 2.3045592 12.923955 -396.21894 0 418700 -396.21899 -396.21899 4.1492975 3.127112 8.2599123 1.060868 -396.21899 0 418800 -396.21899 -396.21899 -0.20151574 0.55380201 -1.9339094 0.77556013 -396.21899 0 418900 -396.21899 -396.21899 0.16664332 -0.63194784 1.312293 -0.18041519 -396.21899 0 419000 -396.21899 -396.21899 0.0022146081 0.0035397404 -0.00060004743 0.0037041312 -396.21899 0 419100 -396.21899 -396.21899 0.00080798384 0.00092274319 0.001191945 0.00030926336 -396.21899 0 419200 -396.21899 -396.21899 3.088328e-06 1.8770151e-06 4.4222323e-06 2.9657366e-06 -396.21899 0 419300 -396.21899 -396.21899 2.9806411e-09 -3.6785443e-09 -3.9290196e-09 1.6549487e-08 -396.21899 0 419328 -396.21899 -396.21899 -7.1319626e-09 -1.0615834e-08 -7.0027626e-09 -3.7772917e-09 -396.21899 0 Loop time of 1.64187 on 1 procs for 781 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.216550588 -396.218991901 -396.218991901 Force two-norm initial, final = 0.636282 1.4814e-11 Force max component initial, final = 0.527843 9.26958e-12 Final line search alpha, max atom move = 1 9.26958e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4072 | 1.4072 | 1.4072 | 0.0 | 85.71 Neigh | 0.053574 | 0.053574 | 0.053574 | 0.0 | 3.26 Comm | 0.038721 | 0.038721 | 0.038721 | 0.0 | 2.36 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.05 Other | | 0.1414 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419328 -396.32924 -396.32924 -94.193769 401.32021 -84.454353 -599.44716 -396.32924 0 419400 -396.33158 -396.33158 -10.870104 -6.2475956 21.372633 -47.735351 -396.33158 0 419500 -396.33159 -396.33159 -0.73593872 -2.3353591 1.4874566 -1.3599137 -396.33159 0 419600 -396.33159 -396.33159 -0.41372502 -0.22907004 -0.50913898 -0.50296603 -396.33159 0 419700 -396.33159 -396.33159 0.16757358 -0.046477836 0.057657702 0.49154088 -396.33159 0 419800 -396.33159 -396.33159 0.0039572783 0.0027714851 0.0039125003 0.0051878497 -396.33159 0 419900 -396.33159 -396.33159 5.7771198e-06 4.066018e-05 -5.4142571e-06 -1.7914564e-05 -396.33159 0 420000 -396.33159 -396.33159 -1.6993408e-05 3.5101209e-05 -5.4725452e-05 -3.1355982e-05 -396.33159 0 420100 -396.33159 -396.33159 -4.663815e-08 3.6067777e-07 -5.5063504e-08 -4.4552872e-07 -396.33159 0 420200 -396.33159 -396.33159 1.2492923e-08 2.1375289e-08 2.2093046e-08 -5.9895652e-09 -396.33159 0 420237 -396.33159 -396.33159 7.3871258e-09 8.2094339e-09 9.1825808e-09 4.7693629e-09 -396.33159 0 Loop time of 1.6143 on 1 procs for 909 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.329235134 -396.331592073 -396.331592073 Force two-norm initial, final = 0.655575 1.23999e-11 Force max component initial, final = 0.523572 8.02017e-12 Final line search alpha, max atom move = 1 8.02017e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3648 | 1.3648 | 1.3648 | 0.0 | 84.54 Neigh | 0.046495 | 0.046495 | 0.046495 | 0.0 | 2.88 Comm | 0.025979 | 0.025979 | 0.025979 | 0.0 | 1.61 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.06 Other | | 0.1759 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420237 -396.43607 -396.43607 -30.32499 403.84417 -84.885978 -409.93316 -396.43607 0 420300 -396.43711 -396.43711 3.0955138 55.942253 -50.986884 4.331172 -396.43711 0 420400 -396.43713 -396.43713 -2.4194641 -4.8378265 0.76621929 -3.1867849 -396.43713 0 420500 -396.43713 -396.43713 -0.27798278 0.15485124 -0.1275963 -0.8612033 -396.43713 0 420600 -396.43713 -396.43713 1.7918194e-05 -0.0016474457 -0.00012848172 0.001829682 -396.43713 0 420666 -396.43713 -396.43713 0.00025051337 0.00086972601 0.001032207 -0.0011503929 -396.43713 0 Loop time of 0.754726 on 1 procs for 429 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.43606723 -396.437130418 -396.437130418 Force two-norm initial, final = 0.52106 2.92549e-06 Force max component initial, final = 0.357993 1.00481e-06 Final line search alpha, max atom move = 1 1.00481e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62405 | 0.62405 | 0.62405 | 0.0 | 82.69 Neigh | 0.02004 | 0.02004 | 0.02004 | 0.0 | 2.66 Comm | 0.033887 | 0.033887 | 0.033887 | 0.0 | 4.49 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.06 Other | | 0.07616 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420666 -396.52459 -396.52459 38.715223 382.00042 -50.767303 -215.08745 -396.52459 0 420700 -396.52484 -396.52484 -2.4494799 -8.6629181 1.8745688 -0.56009042 -396.52484 0 420800 -396.52486 -396.52486 2.7772669 2.0733704 4.2792143 1.979216 -396.52486 0 420900 -396.52486 -396.52486 -0.051849916 -0.43297986 0.14189902 0.13553109 -396.52486 0 421000 -396.52486 -396.52486 -0.0038520628 -0.0037927691 -0.0056779797 -0.0020854396 -396.52486 0 421100 -396.52486 -396.52486 1.3194899e-05 -2.0160164e-05 -1.5774981e-05 7.5519841e-05 -396.52486 0 421200 -396.52486 -396.52486 1.7738814e-08 2.3531577e-08 1.0573122e-08 1.9111742e-08 -396.52486 0 421230 -396.52486 -396.52486 1.1137206e-08 9.5115808e-09 1.6431236e-08 7.4688001e-09 -396.52486 0 Loop time of 0.895659 on 1 procs for 564 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.524586881 -396.524859515 -396.524859515 Force two-norm initial, final = 0.38894 1.98214e-11 Force max component initial, final = 0.333582 1.43504e-11 Final line search alpha, max atom move = 1 1.43504e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76777 | 0.76777 | 0.76777 | 0.0 | 85.72 Neigh | 0.032452 | 0.032452 | 0.032452 | 0.0 | 3.62 Comm | 0.038248 | 0.038248 | 0.038248 | 0.0 | 4.27 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.07 Other | | 0.05645 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 421230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421230 -396.59052 -396.59052 31.37025 282.05941 -7.6151588 -180.3335 -396.59052 0 421300 -396.59067 -396.59067 -14.310621 -6.2745056 -20.532812 -16.124546 -396.59067 0 421400 -396.59067 -396.59067 -0.1290976 -0.16726556 0.35194516 -0.5719724 -396.59067 0 421500 -396.59067 -396.59067 -0.7547215 -0.92681419 -1.708492 0.37114167 -396.59067 0 421600 -396.59067 -396.59067 -0.078568245 -0.026652651 -0.18670826 -0.022343821 -396.59067 0 421700 -396.59067 -396.59067 0.00088698271 -0.0019856202 0.0026191959 0.0020273724 -396.59067 0 421800 -396.59067 -396.59067 3.6468659e-06 7.6673267e-05 -0.00010003402 3.4301351e-05 -396.59067 0 421900 -396.59067 -396.59067 -4.3812774e-07 -1.5622652e-07 -3.6344908e-07 -7.9470761e-07 -396.59067 0 421962 -396.59067 -396.59067 -5.133273e-09 -6.3627162e-09 -4.7198093e-09 -4.3172936e-09 -396.59067 0 Loop time of 0.885201 on 1 procs for 732 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.590517399 -396.590667029 -396.590667029 Force two-norm initial, final = 0.294141 9.90508e-12 Force max component initial, final = 0.246311 5.55523e-12 Final line search alpha, max atom move = 1 5.55523e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77337 | 0.77337 | 0.77337 | 0.0 | 87.37 Neigh | 0.012553 | 0.012553 | 0.012553 | 0.0 | 1.42 Comm | 0.023445 | 0.023445 | 0.023445 | 0.0 | 2.65 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.10 Other | | 0.07483 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 421962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421962 -396.63511 -396.63511 1.7539012 150.58276 38.501663 -183.82272 -396.63511 0 422000 -396.63524 -396.63524 -1.2658455 -8.8437376 2.0084084 3.0377927 -396.63524 0 422100 -396.63525 -396.63525 -0.8700386 0.52301489 -0.20213945 -2.9309912 -396.63525 0 422200 -396.63525 -396.63525 -0.12050028 -1.1808294 0.68065234 0.13867621 -396.63525 0 422300 -396.63525 -396.63525 0.55292255 0.66545093 0.2388376 0.75447913 -396.63525 0 422400 -396.63525 -396.63525 -0.012877255 -0.016610923 0.015130544 -0.037151385 -396.63525 0 422500 -396.63525 -396.63525 -5.5046987e-06 6.4212164e-05 -8.889655e-05 8.1702895e-06 -396.63525 0 422511 -396.63525 -396.63525 3.5440279e-05 2.1756961e-05 3.2251008e-05 5.2312867e-05 -396.63525 0 Loop time of 0.941519 on 1 procs for 549 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.635110238 -396.635248888 -396.635248888 Force two-norm initial, final = 0.212257 5.73616e-08 Force max component initial, final = 0.160526 4.56879e-08 Final line search alpha, max atom move = 1 4.56879e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80621 | 0.80621 | 0.80621 | 0.0 | 85.63 Neigh | 0.045244 | 0.045244 | 0.045244 | 0.0 | 4.81 Comm | 0.017696 | 0.017696 | 0.017696 | 0.0 | 1.88 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.07 Other | | 0.07159 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 422511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422511 -396.65995 -396.65995 -8.8555213 24.114827 88.488435 -139.16983 -396.65995 0 422600 -396.66004 -396.66004 -1.0867387 -4.1495545 0.041153934 0.84818448 -396.66004 0 422700 -396.66004 -396.66004 -0.19967591 -0.13822059 -0.13651646 -0.32429067 -396.66004 0 422800 -396.66004 -396.66004 -0.030451967 -0.042019639 -0.071931645 0.022595382 -396.66004 0 422900 -396.66004 -396.66004 0.034081383 0.011793856 0.13022259 -0.039772293 -396.66004 0 423000 -396.66004 -396.66004 1.8573471e-05 4.0897551e-05 -3.4250952e-05 4.9073814e-05 -396.66004 0 423100 -396.66004 -396.66004 -2.5250124e-07 4.7837564e-06 -2.6265185e-06 -2.9147417e-06 -396.66004 0 423176 -396.66004 -396.66004 7.3388882e-09 1.1254862e-08 6.9034094e-09 3.8583937e-09 -396.66004 0 Loop time of 1.02227 on 1 procs for 665 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 = -396.659953342 -396.660039353 -396.660039353 Force two-norm initial, final = 0.147372 1.42578e-11 Force max component initial, final = 0.121529 9.82775e-12 Final line search alpha, max atom move = 1 9.82775e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92879 | 0.92879 | 0.92879 | 0.0 | 90.86 Neigh | 0.0080755 | 0.0080755 | 0.0080755 | 0.0 | 0.79 Comm | 0.019787 | 0.019787 | 0.019787 | 0.0 | 1.94 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.07 Other | | 0.06477 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 423176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423176 -396.66528 -396.66528 2.6332185 -85.957982 139.88882 -46.031185 -396.66528 0 423200 -396.6653 -396.6653 -4.7198312 -16.5785 11.480275 -9.0612686 -396.6653 0 423300 -396.6653 -396.6653 -2.0300054 -3.3754442 -0.021835122 -2.692737 -396.6653 0 423400 -396.6653 -396.6653 -0.23695068 -2.2599531 1.0279761 0.52112493 -396.6653 0 423500 -396.6653 -396.6653 0.39007823 0.0014450156 0.40095022 0.76783945 -396.6653 0 423600 -396.6653 -396.6653 -0.43782149 -0.60137889 -0.20219265 -0.50989294 -396.6653 0 423700 -396.6653 -396.6653 0.00020116963 0.00039743068 0.00067322848 -0.00046715028 -396.6653 0 423800 -396.6653 -396.6653 -4.96396e-07 -1.2040258e-05 -7.9650739e-06 1.8516144e-05 -396.6653 0 423900 -396.6653 -396.6653 -8.699868e-09 -7.1890721e-09 -3.3429109e-09 -1.5567621e-08 -396.6653 0 424000 -396.6653 -396.6653 -4.0154392e-09 -4.7831178e-09 3.5890179e-10 -7.6221016e-09 -396.6653 0 424030 -396.6653 -396.6653 2.8314142e-09 5.3605141e-09 3.7262756e-09 -5.9254712e-10 -396.6653 0 Loop time of 1.43087 on 1 procs for 854 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.665275484 -396.665300333 -396.665300333 Force two-norm initial, final = 0.149235 6.74996e-12 Force max component initial, final = 0.122154 4.68122e-12 Final line search alpha, max atom move = 1 4.68122e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.289 | 1.289 | 1.289 | 0.0 | 90.09 Neigh | 0.0059137 | 0.0059137 | 0.0059137 | 0.0 | 0.41 Comm | 0.022089 | 0.022089 | 0.022089 | 0.0 | 1.54 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.06 Other | | 0.1129 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424030 -396.64986 -396.64986 12.769841 -189.47688 182.10889 45.677508 -396.64986 0 424100 -396.64989 -396.64989 1.1327439 -2.2792181 1.2798498 4.3976 -396.64989 0 424200 -396.64989 -396.64989 -0.012836268 0.024736435 -0.14047453 0.077229293 -396.64989 0 424300 -396.64989 -396.64989 0.0091687976 0.083374427 -0.2696766 0.21380856 -396.64989 0 424400 -396.64989 -396.64989 -0.000139311 -0.0093060243 0.0010590649 0.0078290264 -396.64989 0 424500 -396.64989 -396.64989 -9.3511067e-06 -1.4722138e-05 -1.277336e-05 -5.5782237e-07 -396.64989 0 424600 -396.64989 -396.64989 1.6819013e-08 2.9293502e-08 2.6443659e-08 -5.2801231e-09 -396.64989 0 424659 -396.64989 -396.64989 -2.1634905e-09 3.1144865e-09 -4.4173683e-09 -5.1875899e-09 -396.64989 0 Loop time of 0.725652 on 1 procs for 629 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 = -396.649861395 -396.649894857 -396.649894857 Force two-norm initial, final = 0.233037 6.79615e-12 Force max component initial, final = 0.165454 4.52982e-12 Final line search alpha, max atom move = 1 4.52982e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62151 | 0.62151 | 0.62151 | 0.0 | 85.65 Neigh | 0.00155 | 0.00155 | 0.00155 | 0.0 | 0.21 Comm | 0.045219 | 0.045219 | 0.045219 | 0.0 | 6.23 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.09 Other | | 0.05661 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 424659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424659 -396.61168 -396.61168 9.0591314 -287.20711 203.5553 110.8292 -396.61168 0 424700 -396.61175 -396.61175 -0.24183499 0.901147 -1.1751958 -0.45145623 -396.61175 0 424800 -396.61175 -396.61175 -0.18163702 0.17564084 -0.46095781 -0.25959409 -396.61175 0 424900 -396.61175 -396.61175 -0.22214459 0.029074958 -0.41280372 -0.282705 -396.61175 0 425000 -396.61175 -396.61175 -0.22369022 -0.30925048 -0.076833077 -0.28498709 -396.61175 0 425100 -396.61175 -396.61175 0.0007180405 0.012672887 -0.0043188956 -0.0061998697 -396.61175 0 425200 -396.61175 -396.61175 0.00026188416 0.0003308447 7.6516257e-05 0.00037829154 -396.61175 0 425300 -396.61175 -396.61175 4.661896e-07 3.3223562e-06 -3.7605857e-06 1.8367983e-06 -396.61175 0 425400 -396.61175 -396.61175 4.631933e-06 4.4410063e-06 -7.1911546e-07 1.0173908e-05 -396.61175 0 425500 -396.61175 -396.61175 1.7750026e-09 7.767323e-09 -3.9322409e-10 -2.049091e-09 -396.61175 0 425568 -396.61175 -396.61175 1.4142686e-09 2.1750867e-09 3.4388161e-09 -1.371097e-09 -396.61175 0 Loop time of 1.25963 on 1 procs for 909 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 = -396.611677136 -396.611750794 -396.611750794 Force two-norm initial, final = 0.322554 3.98389e-12 Force max component initial, final = 0.250797 3.00238e-12 Final line search alpha, max atom move = 1 3.00238e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1094 | 1.1094 | 1.1094 | 0.0 | 88.07 Neigh | 0.010814 | 0.010814 | 0.010814 | 0.0 | 0.86 Comm | 0.040258 | 0.040258 | 0.040258 | 0.0 | 3.20 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.07 Other | | 0.09806 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 425568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425568 -396.54983 -396.54983 7.6412371 -371.24565 195.68251 198.48686 -396.54983 0 425600 -396.54999 -396.54999 0.0039915742 4.102147 3.3916355 -7.4818077 -396.54999 0 425700 -396.54999 -396.54999 2.4090828 1.8734912 2.6031642 2.7505929 -396.54999 0 425800 -396.55 -396.55 0.036532003 -0.13338568 0.053283352 0.18969834 -396.55 0 425900 -396.55 -396.55 -0.054742124 -0.099821219 -0.018494524 -0.045910629 -396.55 0 426000 -396.55 -396.55 -1.8458673e-07 -0.00034765267 0.00057345533 -0.00022635642 -396.55 0 426100 -396.55 -396.55 8.3077958e-08 3.8759914e-06 -1.335782e-06 -2.2909755e-06 -396.55 0 426114 -396.55 -396.55 4.2529939e-07 1.4308866e-07 2.629196e-07 8.6988992e-07 -396.55 0 Loop time of 0.736578 on 1 procs for 546 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 = -396.549826692 -396.549996009 -396.549996009 Force two-norm initial, final = 0.406508 8.38145e-10 Force max component initial, final = 0.324184 7.59538e-10 Final line search alpha, max atom move = 1 7.59538e-10 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64984 | 0.64984 | 0.64984 | 0.0 | 88.22 Neigh | 0.0097954 | 0.0097954 | 0.0097954 | 0.0 | 1.33 Comm | 0.015006 | 0.015006 | 0.015006 | 0.0 | 2.04 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.07 Other | | 0.06125 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 426114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426114 -396.49041 -396.49041 74.490868 49.650679 -228.6656 402.48753 -396.49041 0 426200 -396.49102 -396.49102 -0.85818661 -1.4820533 0.35338438 -1.4458909 -396.49102 0 426300 -396.49102 -396.49102 -0.0078632517 0.01205298 0.0062829422 -0.041925677 -396.49102 0 426400 -396.49102 -396.49102 -5.5777307e-05 -0.00022212263 -0.00052122976 0.00057602046 -396.49102 0 426499 -396.49102 -396.49102 1.3939523e-06 1.9937836e-06 1.5929387e-06 5.9513455e-07 -396.49102 0 Loop time of 0.573792 on 1 procs for 385 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.490413555 -396.491021944 -396.491021944 Force two-norm initial, final = 0.41505 1.24016e-08 Force max component initial, final = 0.351468 2.59363e-09 Final line search alpha, max atom move = 1 2.59363e-09 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45547 | 0.45547 | 0.45547 | 0.0 | 79.38 Neigh | 0.055501 | 0.055501 | 0.055501 | 0.0 | 9.67 Comm | 0.012223 | 0.012223 | 0.012223 | 0.0 | 2.13 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.07 Other | | 0.05013 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 52 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 : 426499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426499 -396.40023 -396.40023 88.261793 -371.04029 144.88583 490.93984 -396.40023 0 426500 -396.40034 -396.40034 -150.21698 -192.68983 -83.078265 -174.88284 -396.40034 0 426600 -396.40139 -396.40139 0.86596397 3.3574868 -3.1747623 2.4151674 -396.40139 0 426700 -396.40139 -396.40139 -0.37888203 1.404231 -0.7396119 -1.8012652 -396.40139 0 426800 -396.40139 -396.40139 -0.0063358082 0.096429922 -0.21157693 0.096139588 -396.40139 0 426900 -396.40139 -396.40139 -9.8803204e-05 -8.2442858e-05 -0.00045153518 0.00023756843 -396.40139 0 427000 -396.40139 -396.40139 1.6998756e-07 -1.5920485e-06 1.7524651e-06 3.4954609e-07 -396.40139 0 427025 -396.40139 -396.40139 -1.5195882e-08 -3.0540707e-08 9.4564516e-09 -2.4503389e-08 -396.40139 0 Loop time of 0.529612 on 1 procs for 526 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.400233855 -396.401389847 -396.401389847 Force two-norm initial, final = 0.563633 3.75645e-11 Force max component initial, final = 0.428734 2.66811e-11 Final line search alpha, max atom move = 1 2.66811e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45711 | 0.45711 | 0.45711 | 0.0 | 86.31 Neigh | 0.012662 | 0.012662 | 0.012662 | 0.0 | 2.39 Comm | 0.014477 | 0.014477 | 0.014477 | 0.0 | 2.73 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.10 Other | | 0.04473 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 427025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427025 -396.30406 -396.30406 102.40094 -385.787 79.033977 613.95583 -396.30406 0 427100 -396.30602 -396.30602 5.2027205 0.33473945 9.5061674 5.7672545 -396.30602 0 427200 -396.30603 -396.30603 -1.1281579 1.4777427 -1.4611655 -3.4010508 -396.30603 0 427300 -396.30603 -396.30603 0.30596238 0.42437272 -0.76275988 1.2562743 -396.30603 0 427400 -396.30603 -396.30603 -0.014641109 -0.086171531 0.014921032 0.027327171 -396.30603 0 427500 -396.30603 -396.30603 -0.0059241987 -0.0029310861 -0.0012673234 -0.013574187 -396.30603 0 427600 -396.30603 -396.30603 -1.111881e-05 -5.2723105e-06 -8.3980794e-06 -1.9686039e-05 -396.30603 0 427700 -396.30603 -396.30603 -2.2820998e-06 -1.2730326e-06 -3.2552239e-06 -2.3180431e-06 -396.30603 0 427800 -396.30603 -396.30603 2.3824006e-10 -5.8506147e-09 1.3833299e-08 -7.2679638e-09 -396.30603 0 427823 -396.30603 -396.30603 2.6118133e-10 -5.5591009e-09 -9.4424103e-09 1.5785055e-08 -396.30603 0 Loop time of 1.55226 on 1 procs for 798 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.30405946 -396.30603043 -396.30603043 Force two-norm initial, final = 0.655261 1.75645e-11 Force max component initial, final = 0.536211 1.37835e-11 Final line search alpha, max atom move = 1 1.37835e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3174 | 1.3174 | 1.3174 | 0.0 | 84.87 Neigh | 0.090966 | 0.090966 | 0.090966 | 0.0 | 5.86 Comm | 0.039162 | 0.039162 | 0.039162 | 0.0 | 2.52 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.05 Other | | 0.1038 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 51 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 : 427823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427823 -396.21118 -396.21118 74.651176 -349.76611 28.205915 545.51372 -396.21118 0 427900 -396.2128 -396.2128 -19.86442 -56.170133 12.371038 -15.794164 -396.2128 0 428000 -396.21285 -396.21285 0.057680194 0.86904451 -0.60719207 -0.088811861 -396.21285 0 428100 -396.21285 -396.21285 0.50043427 1.1642841 0.60010099 -0.26308231 -396.21285 0 428200 -396.21285 -396.21285 -0.017605008 -0.025425914 0.083718648 -0.11110776 -396.21285 0 428300 -396.21285 -396.21285 -0.010437455 -0.01979869 0.043487745 -0.055001419 -396.21285 0 428400 -396.21285 -396.21285 -0.0006433766 0.00097242502 -0.0041939732 0.0012914184 -396.21285 0 428500 -396.21285 -396.21285 6.790548e-05 -0.00016088558 0.00018095702 0.000183645 -396.21285 0 428600 -396.21285 -396.21285 -2.3723946e-09 2.8455217e-09 -4.4717046e-09 -5.4910009e-09 -396.21285 0 428691 -396.21285 -396.21285 -3.3638581e-09 7.1854213e-10 -4.917409e-09 -5.8927073e-09 -396.21285 0 Loop time of 1.75432 on 1 procs for 868 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 = -396.211182966 -396.212846275 -396.212846275 Force two-norm initial, final = 0.584529 7.19657e-12 Force max component initial, final = 0.476489 5.1462e-12 Final line search alpha, max atom move = 1 5.1462e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4827 | 1.4827 | 1.4827 | 0.0 | 84.52 Neigh | 0.076724 | 0.076724 | 0.076724 | 0.0 | 4.37 Comm | 0.026163 | 0.026163 | 0.026163 | 0.0 | 1.49 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.05 Other | | 0.1676 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 94 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428691 -396.12678 -396.12678 80.235927 -249.05747 17.37418 472.39107 -396.12678 0 428700 -396.12776 -396.12776 -121.22279 -169.42373 43.299865 -237.54452 -396.12776 0 428800 -396.12808 -396.12808 0.79828201 0.86313743 1.287687 0.24402157 -396.12808 0 428900 -396.12808 -396.12808 0.015533574 -0.0349632 -0.0022915489 0.083855472 -396.12808 0 429000 -396.12808 -396.12808 0.0021316295 0.0036316076 0.0049688434 -0.0022055624 -396.12808 0 429100 -396.12808 -396.12808 2.5000715e-08 8.341587e-07 -2.0312182e-06 1.2720616e-06 -396.12808 0 429199 -396.12808 -396.12808 -2.3006928e-09 8.841541e-10 -4.9868316e-09 -2.7994007e-09 -396.12808 0 Loop time of 0.920877 on 1 procs for 508 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 = -396.126776466 -396.12807971 -396.12807971 Force two-norm initial, final = 0.484078 6.78435e-12 Force max component initial, final = 0.412657 4.3566e-12 Final line search alpha, max atom move = 1 4.3566e-12 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77216 | 0.77216 | 0.77216 | 0.0 | 83.85 Neigh | 0.028414 | 0.028414 | 0.028414 | 0.0 | 3.09 Comm | 0.032774 | 0.032774 | 0.032774 | 0.0 | 3.56 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.06 Other | | 0.08684 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429199 -396.05604 -396.05604 63.666419 -214.11629 21.619513 383.49603 -396.05604 0 429200 -396.05609 -396.05609 -105.31337 -125.00873 -72.549527 -118.38186 -396.05609 0 429300 -396.05689 -396.05689 -5.1814918 -6.4323121 -2.9134882 -6.198675 -396.05689 0 429400 -396.0569 -396.0569 -3.0873017 -0.44984684 -1.4110158 -7.4010424 -396.0569 0 429500 -396.0569 -396.0569 -1.0997215 -0.49770523 -1.9784406 -0.82301869 -396.0569 0 429600 -396.0569 -396.0569 0.37120226 0.36864286 0.42694706 0.31801687 -396.0569 0 429700 -396.0569 -396.0569 -0.30522614 -0.45629556 0.15244915 -0.61183202 -396.0569 0 429800 -396.0569 -396.0569 0.025891179 0.088026865 -0.15611929 0.14576596 -396.0569 0 429894 -396.0569 -396.0569 -0.016806244 -0.017800522 -0.020498599 -0.01211961 -396.0569 0 Loop time of 1.2516 on 1 procs for 695 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.056038999 -396.056903301 -396.056903301 Force two-norm initial, final = 0.397886 2.92456e-05 Force max component initial, final = 0.335037 1.79095e-05 Final line search alpha, max atom move = 1 1.79095e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1095 | 1.1095 | 1.1095 | 0.0 | 88.64 Neigh | 0.017618 | 0.017618 | 0.017618 | 0.0 | 1.41 Comm | 0.032061 | 0.032061 | 0.032061 | 0.0 | 2.56 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.06 Other | | 0.09159 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 429894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429894 -396.00104 -396.00104 1.2825216 -287.47466 23.935384 267.38684 -396.00104 0 429900 -396.00133 -396.00133 51.879488 9.3270621 70.580591 75.730813 -396.00133 0 430000 -396.00145 -396.00145 -1.6084289 -2.5285151 -0.60172533 -1.6950461 -396.00145 0 430100 -396.00145 -396.00145 -0.18768613 -0.0051836699 -0.26677921 -0.2910955 -396.00145 0 430200 -396.00145 -396.00145 -0.055416688 -0.025167338 0.045640615 -0.18672334 -396.00145 0 430300 -396.00145 -396.00145 -0.00086068358 -0.001225122 -0.00085580278 -0.00050112595 -396.00145 0 430400 -396.00145 -396.00145 -6.2764152e-08 1.1859478e-06 -2.3252877e-06 9.5104742e-07 -396.00145 0 430500 -396.00145 -396.00145 1.8713292e-08 9.7049837e-10 6.230296e-08 -7.1335818e-09 -396.00145 0 430515 -396.00145 -396.00145 4.035889e-09 9.8400628e-09 -6.1540589e-09 8.4216631e-09 -396.00145 0 Loop time of 1.01533 on 1 procs for 621 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 = -396.00103737 -396.001446353 -396.001446353 Force two-norm initial, final = 0.350299 2.20377e-11 Force max component initial, final = 0.25117 8.59904e-12 Final line search alpha, max atom move = 1 8.59904e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8299 | 0.8299 | 0.8299 | 0.0 | 81.74 Neigh | 0.089716 | 0.089716 | 0.089716 | 0.0 | 8.84 Comm | 0.018791 | 0.018791 | 0.018791 | 0.0 | 1.85 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.07 Other | | 0.07605 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 430515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430515 -395.96286 -395.96286 -17.534195 -254.36484 21.468119 180.29413 -395.96286 0 430600 -395.96302 -395.96302 0.94782188 2.108818 1.2774156 -0.54276801 -395.96302 0 430700 -395.96302 -395.96302 0.49619499 -0.058310973 1.2394991 0.30739681 -395.96302 0 430800 -395.96302 -395.96302 0.72993294 0.78540548 -0.052319124 1.4567125 -395.96302 0 430900 -395.96302 -395.96302 0.15082318 0.24198879 0.28685615 -0.076375403 -395.96302 0 431000 -395.96302 -395.96302 0.011448846 0.01468772 0.0065176883 0.013141129 -395.96302 0 431100 -395.96302 -395.96302 0.0034515309 0.0040155689 0.003614587 0.0027244367 -395.96302 0 431104 -395.96302 -395.96302 0.0011717063 0.0042681958 -0.0010336561 0.00028057915 -395.96302 0 Loop time of 0.81026 on 1 procs for 589 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.962857198 -395.9630199 -395.9630199 Force two-norm initial, final = 0.275797 5.35135e-06 Force max component initial, final = 0.222248 3.72986e-06 Final line search alpha, max atom move = 1 3.72986e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72181 | 0.72181 | 0.72181 | 0.0 | 89.08 Neigh | 0.011077 | 0.011077 | 0.011077 | 0.0 | 1.37 Comm | 0.018135 | 0.018135 | 0.018135 | 0.0 | 2.24 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.08 Other | | 0.05842 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 431104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431104 -395.94403 -395.94403 5.9895144 -111.38659 12.287368 117.06776 -395.94403 0 431200 -395.94407 -395.94407 2.7756017 3.3986 1.4362662 3.4919389 -395.94407 0 431300 -395.94407 -395.94407 1.4970002 3.247776 0.21071039 1.0325142 -395.94407 0 431400 -395.94407 -395.94407 2.0853534 2.8050332 0.57377098 2.877256 -395.94407 0 431500 -395.94407 -395.94407 -0.02846367 0.62763244 -0.8058938 0.09287035 -395.94407 0 431600 -395.94407 -395.94407 -0.00010977003 -0.00010316539 -0.00018360271 -4.2541973e-05 -395.94407 0 431700 -395.94407 -395.94407 2.5093173e-05 2.5237134e-05 2.1107475e-05 2.893491e-05 -395.94407 0 431800 -395.94407 -395.94407 1.0517763e-09 -9.9121393e-09 -1.0960921e-09 1.416356e-08 -395.94407 0 431807 -395.94407 -395.94407 1.134434e-08 1.4020042e-08 1.555016e-08 4.4628183e-09 -395.94407 0 Loop time of 1.41757 on 1 procs for 703 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.944027233 -395.94407284 -395.94407284 Force two-norm initial, final = 0.142667 2.71908e-11 Force max component initial, final = 0.102287 1.35869e-11 Final line search alpha, max atom move = 1 1.35869e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2546 | 1.2546 | 1.2546 | 0.0 | 88.50 Neigh | 0.025676 | 0.025676 | 0.025676 | 0.0 | 1.81 Comm | 0.031882 | 0.031882 | 0.031882 | 0.0 | 2.25 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.05 Other | | 0.1045 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 431807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431807 -395.94633 -395.94633 35.847802 57.788649 -0.73026892 50.485027 -395.94633 0 431900 -395.94634 -395.94634 0.37546736 -0.53446821 0.46042046 1.2004498 -395.94634 0 432000 -395.94634 -395.94634 -0.19905754 0.84059555 -0.8419859 -0.59578226 -395.94634 0 432100 -395.94634 -395.94634 -0.24560586 -0.46775435 -0.21309651 -0.055966735 -395.94634 0 432200 -395.94634 -395.94634 -0.0024121054 -0.0070905721 -0.0068856399 0.0067398957 -395.94634 0 432300 -395.94634 -395.94634 -3.3474099e-07 -1.433961e-06 7.7688117e-07 -3.471431e-07 -395.94634 0 432400 -395.94634 -395.94634 2.0147683e-08 2.2682222e-08 1.7266873e-08 2.0493953e-08 -395.94634 0 432470 -395.94634 -395.94634 -5.3246195e-10 4.2595997e-09 6.2858751e-09 -1.2142861e-08 -395.94634 0 Loop time of 1.38414 on 1 procs for 663 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 = -395.946332054 -395.946342135 -395.946342135 Force two-norm initial, final = 0.0680093 1.30834e-11 Force max component initial, final = 0.0504934 1.061e-11 Final line search alpha, max atom move = 1 1.061e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1619 | 1.1619 | 1.1619 | 0.0 | 83.94 Neigh | 0.0024219 | 0.0024219 | 0.0024219 | 0.0 | 0.17 Comm | 0.0636 | 0.0636 | 0.0636 | 0.0 | 4.59 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.05 Other | | 0.1553 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432470 -395.96986 -395.96986 48.314277 194.02898 -9.3024553 -39.783698 -395.96986 0 432500 -395.96994 -395.96994 1.5736311 2.8755311 0.98785293 0.85750941 -395.96994 0 432600 -395.96994 -395.96994 -0.43387646 -0.11161849 -0.24542057 -0.94459031 -395.96994 0 432700 -395.96994 -395.96994 0.059654223 0.035528212 0.070533245 0.07290121 -395.96994 0 432800 -395.96994 -395.96994 -0.0038785741 -0.0026710811 -0.0043129105 -0.0046517308 -395.96994 0 432844 -395.96994 -395.96994 -3.7336144e-05 4.5684197e-05 4.0030177e-05 -0.00019772281 -395.96994 0 Loop time of 0.778561 on 1 procs for 374 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 = -395.969859732 -395.969937768 -395.969937768 Force two-norm initial, final = 0.17633 3.40897e-07 Force max component initial, final = 0.169539 1.72777e-07 Final line search alpha, max atom move = 1 1.72777e-07 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69738 | 0.69738 | 0.69738 | 0.0 | 89.57 Neigh | 0.019975 | 0.019975 | 0.019975 | 0.0 | 2.57 Comm | 0.026861 | 0.026861 | 0.026861 | 0.0 | 3.45 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.05 Other | | 0.03385 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432844 -396.01381 -396.01381 7.4116152 213.32604 -13.005028 -178.08617 -396.01381 0 432900 -396.01416 -396.01416 -7.7023598 -27.381996 -10.644626 14.919543 -396.01416 0 433000 -396.01417 -396.01417 -0.98783289 -4.2055905 -0.61362616 1.855718 -396.01417 0 433100 -396.01418 -396.01418 -1.3743996 -1.3240014 -0.15129643 -2.6479011 -396.01418 0 433200 -396.01418 -396.01418 1.0384008 0.78477068 1.1212359 1.2091959 -396.01418 0 433300 -396.01418 -396.01418 -0.0059968753 -0.01367739 -0.011332727 0.0070194915 -396.01418 0 433400 -396.01418 -396.01418 0.0045643488 0.002204542 0.0070845872 0.0044039172 -396.01418 0 433500 -396.01418 -396.01418 -0.00032347392 -5.5078399e-05 -0.00048998905 -0.0004253543 -396.01418 0 433600 -396.01418 -396.01418 1.3454316e-05 1.4191154e-05 1.5624092e-05 1.0547703e-05 -396.01418 0 433700 -396.01418 -396.01418 -1.311456e-08 -1.3087841e-08 -1.1931738e-08 -1.4324101e-08 -396.01418 0 433800 -396.01418 -396.01418 4.3328608e-09 -3.8905952e-09 1.1277935e-08 5.6112427e-09 -396.01418 0 433817 -396.01418 -396.01418 2.2789247e-09 -1.9580054e-09 2.5476846e-09 6.2470948e-09 -396.01418 0 Loop time of 2.08978 on 1 procs for 973 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.013809452 -396.014176345 -396.014176345 Force two-norm initial, final = 0.251718 6.32512e-12 Force max component initial, final = 0.186403 5.4591e-12 Final line search alpha, max atom move = 1 5.4591e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7988 | 1.7988 | 1.7988 | 0.0 | 86.08 Neigh | 0.050306 | 0.050306 | 0.050306 | 0.0 | 2.41 Comm | 0.060001 | 0.060001 | 0.060001 | 0.0 | 2.87 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.06 Other | | 0.1793 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 433817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433817 -396.07815 -396.07815 -70.172797 151.58855 -14.645486 -347.46146 -396.07815 0 433900 -396.07914 -396.07914 -0.40444852 -4.4181821 -3.6648424 6.8696789 -396.07914 0 434000 -396.07915 -396.07915 -2.9397393 -4.5562914 -5.4499917 1.1870653 -396.07915 0 434100 -396.07915 -396.07915 -0.51077633 1.5613524 -1.5966327 -1.4970488 -396.07915 0 434200 -396.07915 -396.07915 0.24583396 -1.3412649 0.89388954 1.1848772 -396.07915 0 434300 -396.07915 -396.07915 -0.010535037 -0.011825268 -0.021386708 0.0016068638 -396.07915 0 434400 -396.07915 -396.07915 -5.3919381e-05 -0.00044936642 -9.0986807e-05 0.00037859508 -396.07915 0 434500 -396.07915 -396.07915 4.7829265e-07 -9.0984136e-08 -4.7487164e-06 6.2745785e-06 -396.07915 0 434600 -396.07915 -396.07915 4.9509979e-10 -7.1233016e-09 2.5644337e-09 6.0441673e-09 -396.07915 0 434690 -396.07915 -396.07915 -1.736024e-09 -1.7084469e-09 1.3410682e-09 -4.8406934e-09 -396.07915 0 Loop time of 1.05894 on 1 procs for 873 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 = -396.078153959 -396.07914756 -396.07914756 Force two-norm initial, final = 0.347191 8.15342e-12 Force max component initial, final = 0.303593 4.22988e-12 Final line search alpha, max atom move = 1 4.22988e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90642 | 0.90642 | 0.90642 | 0.0 | 85.60 Neigh | 0.023355 | 0.023355 | 0.023355 | 0.0 | 2.21 Comm | 0.02994 | 0.02994 | 0.02994 | 0.0 | 2.83 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.10 Other | | 0.09797 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434690 -396.16138 -396.16138 -88.463632 218.26929 -17.075794 -466.5844 -396.16138 0 434700 -396.16252 -396.16252 -311.09668 -499.14988 -206.92564 -227.21453 -396.16252 0 434800 -396.16295 -396.16295 -0.54669194 -1.2533445 -0.077547645 -0.30918369 -396.16295 0 434900 -396.16295 -396.16295 0.67851505 0.52071365 0.78422051 0.73061099 -396.16295 0 435000 -396.16295 -396.16295 0.067681505 0.10653229 0.32743009 -0.23091787 -396.16295 0 435100 -396.16295 -396.16295 0.011926411 0.027197863 0.010431817 -0.0018504476 -396.16295 0 435200 -396.16295 -396.16295 2.16255e-05 0.0017174599 -0.0010324228 -0.00062016059 -396.16295 0 435300 -396.16295 -396.16295 -5.4468747e-06 2.0771363e-05 4.6389962e-06 -4.1750983e-05 -396.16295 0 435400 -396.16295 -396.16295 6.5841189e-08 -9.8316434e-07 4.6533135e-07 7.1535655e-07 -396.16295 0 435500 -396.16295 -396.16295 1.2692293e-08 1.5472298e-08 3.8350722e-08 -1.5746142e-08 -396.16295 0 435600 -396.16295 -396.16295 -1.3905285e-09 7.0189018e-10 -7.6386398e-09 2.7651642e-09 -396.16295 0 435623 -396.16295 -396.16295 -9.5529016e-09 -9.2677474e-09 -4.6314545e-09 -1.4759503e-08 -396.16295 0 Loop time of 2.13411 on 1 procs for 933 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.161375792 -396.162954391 -396.162954391 Force two-norm initial, final = 0.468271 1.62381e-11 Force max component initial, final = 0.407617 1.28958e-11 Final line search alpha, max atom move = 1 1.28958e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8795 | 1.8795 | 1.8795 | 0.0 | 88.07 Neigh | 0.027973 | 0.027973 | 0.027973 | 0.0 | 1.31 Comm | 0.063798 | 0.063798 | 0.063798 | 0.0 | 2.99 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.05 Other | | 0.1614 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435623 -396.25784 -396.25784 -70.037063 351.37157 -34.653149 -526.82961 -396.25784 0 435700 -396.25974 -396.25974 -5.4096937 -1.2839156 -1.4853875 -13.459778 -396.25974 0 435800 -396.25975 -396.25975 0.029644769 -0.23412778 -0.55070221 0.87376429 -396.25975 0 435854 -396.25975 -396.25975 -0.14035153 -0.12484212 -0.26497877 -0.031233697 -396.25975 0 Loop time of 0.579931 on 1 procs for 231 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.257840921 -396.259754199 -396.259754199 Force two-norm initial, final = 0.571937 0.00028442 Force max component initial, final = 0.460169 0.000231429 Final line search alpha, max atom move = 1 0.000231429 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47607 | 0.47607 | 0.47607 | 0.0 | 82.09 Neigh | 0.063022 | 0.063022 | 0.063022 | 0.0 | 10.87 Comm | 0.0092337 | 0.0092337 | 0.0092337 | 0.0 | 1.59 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.05 Other | | 0.03128 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435854 -396.35987 -396.35987 -72.640927 410.25096 -87.000003 -541.17374 -396.35987 0 435900 -396.36175 -396.36175 -1.6283121 -22.15784 -30.815279 48.088183 -396.36175 0 436000 -396.36181 -396.36181 1.7111405 3.0111515 2.2904396 -0.16816946 -396.36181 0 436100 -396.36181 -396.36181 0.11556614 0.4771985 -0.077197097 -0.053302991 -396.36181 0 436200 -396.36181 -396.36181 -0.04145264 -0.04747293 -0.045330543 -0.031554448 -396.36181 0 436300 -396.36181 -396.36181 -8.0786165e-05 0.00019618 -6.3059079e-06 -0.00043223258 -396.36181 0 436400 -396.36181 -396.36181 -7.351555e-07 -3.0325677e-08 -1.1761923e-06 -9.9894855e-07 -396.36181 0 436472 -396.36181 -396.36181 -1.906754e-09 1.1309512e-09 -3.9993638e-09 -2.8518493e-09 -396.36181 0 Loop time of 0.871679 on 1 procs for 618 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 = -396.35986835 -396.361808915 -396.361808915 Force two-norm initial, final = 0.615955 5.16711e-12 Force max component initial, final = 0.472625 3.49273e-12 Final line search alpha, max atom move = 1 3.49273e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74112 | 0.74112 | 0.74112 | 0.0 | 85.02 Neigh | 0.035616 | 0.035616 | 0.035616 | 0.0 | 4.09 Comm | 0.022845 | 0.022845 | 0.022845 | 0.0 | 2.62 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.08 Other | | 0.07119 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436472 -396.45758 -396.45758 -16.139069 433.97246 -135.96084 -346.42883 -396.45758 0 436500 -396.45835 -396.45835 -10.011665 -7.4617333 -2.727103 -19.846158 -396.45835 0 436600 -396.4584 -396.4584 1.3067656 0.80703107 2.3128365 0.8004291 -396.4584 0 436700 -396.4584 -396.4584 0.37082953 0.60899103 0.85244231 -0.34894476 -396.4584 0 436800 -396.4584 -396.4584 0.40576099 -0.38060301 0.44865652 1.1492295 -396.4584 0 436900 -396.4584 -396.4584 0.0012470347 0.0095053311 0.0043030927 -0.01006732 -396.4584 0 436948 -396.4584 -396.4584 0.000100264 0.010010358 -0.01513056 0.0054209939 -396.4584 0 Loop time of 0.773875 on 1 procs for 476 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 = -396.457580841 -396.458396476 -396.458396476 Force two-norm initial, final = 0.50898 1.81437e-05 Force max component initial, final = 0.378952 1.3214e-05 Final line search alpha, max atom move = 1 1.3214e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60082 | 0.60082 | 0.60082 | 0.0 | 77.64 Neigh | 0.077517 | 0.077517 | 0.077517 | 0.0 | 10.02 Comm | 0.015921 | 0.015921 | 0.015921 | 0.0 | 2.06 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.07 Other | | 0.07895 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 39 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 : 436948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436948 -396.53725 -396.53725 55.044228 431.36446 -138.01487 -128.21691 -396.53725 0 437000 -396.53741 -396.53741 -0.49031004 10.135556 -0.33871162 -11.267775 -396.53741 0 437100 -396.53742 -396.53742 -0.25406518 -0.27845542 -0.24354878 -0.24019133 -396.53742 0 437200 -396.53742 -396.53742 9.2688142e-05 0.0040263408 -0.00076990097 -0.0029783754 -396.53742 0 437300 -396.53742 -396.53742 0.00051026157 0.00076895458 0.00029718126 0.00046464887 -396.53742 0 437400 -396.53742 -396.53742 -2.6553629e-08 -1.4405078e-07 2.656863e-08 3.7821259e-08 -396.53742 0 437500 -396.53742 -396.53742 4.0156989e-10 1.4347034e-09 1.8587164e-09 -2.0887101e-09 -396.53742 0 437510 -396.53742 -396.53742 -1.4451498e-09 -5.1716595e-10 -1.4485639e-09 -2.3697196e-09 -396.53742 0 Loop time of 1.03655 on 1 procs for 562 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.537252665 -396.537416904 -396.537416904 Force two-norm initial, final = 0.412535 3.40153e-12 Force max component initial, final = 0.376659 2.06946e-12 Final line search alpha, max atom move = 1 2.06946e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84444 | 0.84444 | 0.84444 | 0.0 | 81.47 Neigh | 0.0090296 | 0.0090296 | 0.0090296 | 0.0 | 0.87 Comm | 0.033074 | 0.033074 | 0.033074 | 0.0 | 3.19 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.07 Other | | 0.1492 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 437510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437510 -396.59383 -396.59383 51.88549 346.70551 -113.20182 -77.847229 -396.59383 0 437600 -396.5939 -396.5939 5.4902052 7.5084369 5.8552138 3.106965 -396.5939 0 437700 -396.5939 -396.5939 -0.69188734 -1.1261766 0.62700987 -1.5764953 -396.5939 0 437800 -396.5939 -396.5939 -0.1045188 0.23751893 0.1566548 -0.70773014 -396.5939 0 437900 -396.5939 -396.5939 -0.19531248 -0.22091733 -0.23658575 -0.12843437 -396.5939 0 438000 -396.5939 -396.5939 0.0014641489 0.0027324621 0.00031364261 0.001346342 -396.5939 0 438100 -396.5939 -396.5939 0.00016619462 0.00013626391 0.00018632241 0.00017599753 -396.5939 0 438200 -396.5939 -396.5939 1.5159141e-07 -9.1443093e-07 1.1911013e-06 1.7810385e-07 -396.5939 0 438300 -396.5939 -396.5939 1.5231319e-08 -8.738681e-09 9.9080738e-09 4.4524565e-08 -396.5939 0 438369 -396.5939 -396.5939 -5.6490961e-09 -7.5159503e-09 -6.3042186e-09 -3.1271194e-09 -396.5939 0 Loop time of 1.08764 on 1 procs for 859 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 = -396.593828381 -396.593896753 -396.593896753 Force two-norm initial, final = 0.325945 9.91385e-12 Force max component initial, final = 0.302745 6.56158e-12 Final line search alpha, max atom move = 1 6.56158e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9319 | 0.9319 | 0.9319 | 0.0 | 85.68 Neigh | 0.027768 | 0.027768 | 0.027768 | 0.0 | 2.55 Comm | 0.025604 | 0.025604 | 0.025604 | 0.0 | 2.35 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.08 Other | | 0.1013 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 438369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438369 -396.62847 -396.62847 22.30556 227.79205 -73.886679 -86.988695 -396.62847 0 438400 -396.62851 -396.62851 -0.90276811 -0.43889164 -1.5773698 -0.69204294 -396.62851 0 438500 -396.62852 -396.62852 0.1297343 -0.12328756 0.02133309 0.49115738 -396.62852 0 438600 -396.62852 -396.62852 -0.28931137 -0.10133333 -0.48809658 -0.2785042 -396.62852 0 438700 -396.62852 -396.62852 -0.074292522 -0.27452473 0.13744753 -0.085800373 -396.62852 0 438800 -396.62852 -396.62852 4.66625e-05 -1.5816095e-05 0.00013710116 1.8702434e-05 -396.62852 0 438900 -396.62852 -396.62852 -2.223543e-07 -2.4627625e-06 1.5663506e-06 2.2934901e-07 -396.62852 0 438965 -396.62852 -396.62852 -1.704708e-08 -2.0629752e-08 -8.9700298e-09 -2.1541457e-08 -396.62852 0 Loop time of 1.12045 on 1 procs for 596 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.628470472 -396.628517576 -396.628517576 Force two-norm initial, final = 0.222832 3.08122e-11 Force max component initial, final = 0.198915 1.8812e-11 Final line search alpha, max atom move = 1 1.8812e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93627 | 0.93627 | 0.93627 | 0.0 | 83.56 Neigh | 0.0058985 | 0.0058985 | 0.0058985 | 0.0 | 0.53 Comm | 0.064499 | 0.064499 | 0.064499 | 0.0 | 5.76 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.016315 | 0.016315 | 0.016315 | 0.0 | 1.46 Other | | 0.09734 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 438965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438965 -396.64327 -396.64327 7.1425981 105.52461 -24.957878 -59.138935 -396.64327 0 439000 -396.64328 -396.64328 -2.0256008 -1.7963479 -0.6166829 -3.6637715 -396.64328 0 439100 -396.64329 -396.64329 -0.088302777 -0.71001885 0.49651589 -0.051405369 -396.64329 0 439200 -396.64329 -396.64329 0.11448709 0.29378883 -0.053183089 0.10285552 -396.64329 0 439300 -396.64329 -396.64329 0.040048568 -0.0089429705 0.13974087 -0.01065219 -396.64329 0 439400 -396.64329 -396.64329 0.00011825465 0.0039802685 -0.0033879823 -0.00023752223 -396.64329 0 439500 -396.64329 -396.64329 2.6682077e-05 0.00014192709 7.9976213e-06 -6.9878485e-05 -396.64329 0 439600 -396.64329 -396.64329 -6.7940718e-09 -1.6318089e-08 -3.1493577e-08 2.7429451e-08 -396.64329 0 439601 -396.64329 -396.64329 1.0653739e-07 2.12251e-07 1.9972389e-07 -9.2362715e-08 -396.64329 0 Loop time of 0.737787 on 1 procs for 636 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 = -396.643268819 -396.643287268 -396.643287268 Force two-norm initial, final = 0.108176 2.83868e-10 Force max component initial, final = 0.0921475 1.85329e-10 Final line search alpha, max atom move = 1 1.85329e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62065 | 0.62065 | 0.62065 | 0.0 | 84.12 Neigh | 0.01136 | 0.01136 | 0.01136 | 0.0 | 1.54 Comm | 0.033857 | 0.033857 | 0.033857 | 0.0 | 4.59 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.09 Other | | 0.07113 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439601 -396.63909 -396.63909 13.520466 -7.3658051 28.811889 19.115314 -396.63909 0 439700 -396.6391 -396.6391 0.062191218 0.72953234 -0.043567848 -0.49939084 -396.6391 0 439800 -396.6391 -396.6391 0.28340659 0.44143575 0.067126057 0.34165795 -396.6391 0 439900 -396.6391 -396.6391 -0.074157289 -0.068694292 -0.070579973 -0.083197602 -396.6391 0 440000 -396.6391 -396.6391 -3.1770877e-07 1.0678644e-06 -3.413171e-06 1.3921803e-06 -396.6391 0 440100 -396.6391 -396.6391 1.1455688e-07 1.6404954e-07 7.7491973e-08 1.0212913e-07 -396.6391 0 440200 -396.6391 -396.6391 4.5051327e-09 2.9772343e-09 2.5763116e-09 7.9618523e-09 -396.6391 0 Loop time of 1.00143 on 1 procs for 599 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.639087739 -396.639096741 -396.639096741 Force two-norm initial, final = 0.0320644 9.62606e-12 Force max component initial, final = 0.0251594 6.95254e-12 Final line search alpha, max atom move = 1 6.95254e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84295 | 0.84295 | 0.84295 | 0.0 | 84.18 Neigh | 0.0024767 | 0.0024767 | 0.0024767 | 0.0 | 0.25 Comm | 0.02395 | 0.02395 | 0.02395 | 0.0 | 2.39 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.05 Other | | 0.1314 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440200 -396.61526 -396.61526 17.847806 -121.92472 77.523289 97.944849 -396.61526 0 440300 -396.61531 -396.61531 1.7200567 2.3414788 0.5142561 2.3044353 -396.61531 0 440400 -396.61531 -396.61531 0.99661766 -0.0021169866 1.2065802 1.7853898 -396.61531 0 440500 -396.61531 -396.61531 0.39701852 1.0112955 -0.096747466 0.27650752 -396.61531 0 440600 -396.61531 -396.61531 -0.0015547501 -0.00046312319 -0.026624917 0.02242379 -396.61531 0 440700 -396.61531 -396.61531 -7.3892971e-05 -7.1343003e-05 -5.1940364e-05 -9.8395545e-05 -396.61531 0 440800 -396.61531 -396.61531 7.3254294e-08 -1.4580419e-07 4.1382924e-07 -4.8262166e-08 -396.61531 0 440900 -396.61531 -396.61531 -8.152721e-09 -7.2550213e-09 -4.0860083e-09 -1.3117133e-08 -396.61531 0 440921 -396.61531 -396.61531 3.706067e-09 3.8550297e-09 4.706657e-09 2.5565144e-09 -396.61531 0 Loop time of 1.45796 on 1 procs for 721 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 = -396.615260169 -396.615308259 -396.615308259 Force two-norm initial, final = 0.15356 6.09416e-12 Force max component initial, final = 0.10647 4.10985e-12 Final line search alpha, max atom move = 1 4.10985e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2059 | 1.2059 | 1.2059 | 0.0 | 82.71 Neigh | 0.0043986 | 0.0043986 | 0.0043986 | 0.0 | 0.30 Comm | 0.050611 | 0.050611 | 0.050611 | 0.0 | 3.47 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.05 Other | | 0.1962 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440921 -396.56997 -396.56997 13.711663 -231.37989 115.94435 156.57052 -396.56997 0 441000 -396.57007 -396.57007 0.23063738 -0.90585153 1.2161462 0.38161751 -396.57007 0 441100 -396.57008 -396.57008 0.485818 0.50701469 0.89361291 0.056826382 -396.57008 0 441200 -396.57008 -396.57008 0.077914039 0.13448587 -0.017447412 0.11670366 -396.57008 0 441300 -396.57008 -396.57008 -0.0044816508 0.019732148 -0.047237432 0.014060331 -396.57008 0 441400 -396.57008 -396.57008 -5.5193778e-05 0.00036908088 -0.00038503045 -0.00014963176 -396.57008 0 441500 -396.57008 -396.57008 -1.0421581e-06 -1.6066899e-05 -3.7287228e-06 1.6669147e-05 -396.57008 0 441600 -396.57008 -396.57008 -1.5843843e-09 1.6128327e-07 -1.6369368e-07 -2.3427444e-09 -396.57008 0 441700 -396.57008 -396.57008 5.0114541e-09 6.7384683e-09 -2.3846542e-09 1.0680548e-08 -396.57008 0 441782 -396.57008 -396.57008 -1.7460888e-09 -1.8550694e-09 -1.6921173e-09 -1.6910799e-09 -396.57008 0 Loop time of 1.27562 on 1 procs for 861 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 = -396.569974946 -396.570075204 -396.570075204 Force two-norm initial, final = 0.265384 3.19544e-12 Force max component initial, final = 0.202055 1.62028e-12 Final line search alpha, max atom move = 1 1.62028e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1324 | 1.1324 | 1.1324 | 0.0 | 88.77 Neigh | 0.0083935 | 0.0083935 | 0.0083935 | 0.0 | 0.66 Comm | 0.024548 | 0.024548 | 0.024548 | 0.0 | 1.92 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.07 Other | | 0.1092 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 441782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441782 -396.50191 -396.50191 23.799977 -315.73208 142.01914 245.11287 -396.50191 0 441800 -396.50212 -396.50212 -12.089638 -7.8850438 -17.215438 -11.168432 -396.50212 0 441900 -396.50214 -396.50214 0.86100956 -0.52149432 2.7658181 0.33870489 -396.50214 0 442000 -396.50214 -396.50214 -1.1987793 -0.29771583 -1.770193 -1.528429 -396.50214 0 442100 -396.50214 -396.50214 -0.66601597 0.088811941 -1.6881792 -0.39868069 -396.50214 0 442200 -396.50214 -396.50214 0.011053879 0.025083402 -0.0027410281 0.010819261 -396.50214 0 442300 -396.50214 -396.50214 7.5866703e-05 0.00022582592 -0.00012330815 0.00012508234 -396.50214 0 442400 -396.50214 -396.50214 1.2771178e-07 1.1100111e-07 2.864804e-08 2.434862e-07 -396.50214 0 442444 -396.50214 -396.50214 -8.5807089e-09 -5.3991318e-09 -1.206069e-08 -8.2823046e-09 -396.50214 0 Loop time of 0.836598 on 1 procs for 662 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.501905373 -396.502144753 -396.502144753 Force two-norm initial, final = 0.373152 1.38655e-11 Force max component initial, final = 0.27572 1.05311e-11 Final line search alpha, max atom move = 1 1.05311e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72383 | 0.72383 | 0.72383 | 0.0 | 86.52 Neigh | 0.014189 | 0.014189 | 0.014189 | 0.0 | 1.70 Comm | 0.020267 | 0.020267 | 0.020267 | 0.0 | 2.42 Output | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.08 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.08 Other | | 0.07696 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 442444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442444 -396.41384 -396.41384 74.062151 -353.76642 147.72109 428.23178 -396.41384 0 442500 -396.41467 -396.41467 13.778436 5.8883934 25.019734 10.427181 -396.41467 0 442600 -396.41468 -396.41468 -1.3256678 -3.5268749 -1.3981555 0.94802692 -396.41468 0 442700 -396.41468 -396.41468 -1.4487097 -0.48687949 -1.0765152 -2.7827345 -396.41468 0 442800 -396.41468 -396.41468 0.049205477 0.29476201 0.3207194 -0.46786497 -396.41468 0 442900 -396.41468 -396.41468 -0.0041100825 -0.0056827403 0.012063502 -0.018711009 -396.41468 0 443000 -396.41468 -396.41468 -0.00016334519 -0.0002196129 -5.4183745e-05 -0.00021623894 -396.41468 0 443100 -396.41468 -396.41468 -1.3067751e-05 -5.7019409e-05 -0.00010265957 0.00012047573 -396.41468 0 443200 -396.41468 -396.41468 2.8107917e-09 4.3974944e-08 -4.523284e-08 9.6902703e-09 -396.41468 0 443300 -396.41468 -396.41468 5.7354645e-10 -2.2618883e-09 -3.0723144e-10 4.2897591e-09 -396.41468 0 443340 -396.41468 -396.41468 -1.1653552e-09 4.4516133e-09 2.2378211e-09 -1.01855e-08 -396.41468 0 Loop time of 1.1971 on 1 procs for 896 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.413837427 -396.414684512 -396.414684512 Force two-norm initial, final = 0.511159 1.02138e-11 Force max component initial, final = 0.373972 8.89363e-12 Final line search alpha, max atom move = 1 8.89363e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0419 | 1.0419 | 1.0419 | 0.0 | 87.04 Neigh | 0.019908 | 0.019908 | 0.019908 | 0.0 | 1.66 Comm | 0.028173 | 0.028173 | 0.028173 | 0.0 | 2.35 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.08 Other | | 0.1059 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443340 -396.31551 -396.31551 119.11294 -369.89447 112.21589 615.0174 -396.31551 0 443400 -396.31745 -396.31745 -7.3107892 -4.3593753 -4.6982245 -12.874768 -396.31745 0 443500 -396.31749 -396.31749 -0.79219917 0.47028921 -0.7706267 -2.07626 -396.31749 0 443600 -396.31749 -396.31749 -0.074166622 -0.35301718 -0.01192257 0.14243989 -396.31749 0 443700 -396.31749 -396.31749 0.068888908 1.5411673 1.159877 -2.4943776 -396.31749 0 443800 -396.31749 -396.31749 0.058311816 0.23181792 -0.1174976 0.060615124 -396.31749 0 443900 -396.31749 -396.31749 0.0086147603 0.0086497133 0.0084102957 0.008784272 -396.31749 0 444000 -396.31749 -396.31749 0.010125823 0.0033967009 0.0071470172 0.01983375 -396.31749 0 444100 -396.31749 -396.31749 -3.0814422e-05 -0.00050972807 -0.00045664946 0.00087393427 -396.31749 0 444200 -396.31749 -396.31749 4.8942268e-11 3.3122341e-08 -2.1331664e-08 -1.164385e-08 -396.31749 0 444281 -396.31749 -396.31749 2.6199773e-09 3.0953655e-09 2.4301486e-09 2.3344178e-09 -396.31749 0 Loop time of 1.46067 on 1 procs for 941 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 = -396.315512689 -396.317489086 -396.317489086 Force two-norm initial, final = 0.652802 5.08478e-12 Force max component initial, final = 0.537128 2.70446e-12 Final line search alpha, max atom move = 1 2.70446e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2544 | 1.2544 | 1.2544 | 0.0 | 85.88 Neigh | 0.03369 | 0.03369 | 0.03369 | 0.0 | 2.31 Comm | 0.051247 | 0.051247 | 0.051247 | 0.0 | 3.51 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.07 Other | | 0.1201 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444281 -396.21767 -396.21767 84.560123 -376.19073 50.513064 579.35803 -396.21767 0 444300 -396.21941 -396.21941 -12.501489 -53.143806 22.300988 -6.6616502 -396.21941 0 444400 -396.21957 -396.21957 -1.3969842 0.80544415 1.1355563 -6.1319531 -396.21957 0 444500 -396.21957 -396.21957 0.40207978 -1.9313517 2.0096346 1.1279565 -396.21957 0 444600 -396.21957 -396.21957 1.0637983 0.44995273 1.0222704 1.7191717 -396.21957 0 444700 -396.21957 -396.21957 0.050841378 0.047929832 0.061049323 0.043544978 -396.21957 0 444800 -396.21957 -396.21957 4.985891e-07 3.0075279e-07 -3.7932988e-08 1.2329475e-06 -396.21957 0 444900 -396.21957 -396.21957 -1.9819808e-08 -4.5183924e-08 -3.3348562e-09 -1.0940644e-08 -396.21957 0 444903 -396.21957 -396.21957 -7.2140048e-09 -7.7802767e-09 -5.2879182e-09 -8.5738195e-09 -396.21957 0 Loop time of 0.68143 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.21767216 -396.21956861 -396.21956861 Force two-norm initial, final = 0.624245 1.25675e-11 Force max component initial, final = 0.506048 7.48755e-12 Final line search alpha, max atom move = 1 7.48755e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5828 | 0.5828 | 0.5828 | 0.0 | 85.53 Neigh | 0.018599 | 0.018599 | 0.018599 | 0.0 | 2.73 Comm | 0.019022 | 0.019022 | 0.019022 | 0.0 | 2.79 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.11 Other | | 0.06015 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 444903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444903 -396.12591 -396.12591 76.430093 -295.06069 20.141896 504.20907 -396.12591 0 445000 -396.12742 -396.12742 -0.34647962 -1.2173429 0.68350852 -0.50560451 -396.12742 0 445100 -396.12742 -396.12742 -0.90674224 -0.47422566 -0.8553142 -1.3906868 -396.12742 0 445200 -396.12742 -396.12742 -0.015316056 0.25573253 0.07756954 -0.37925024 -396.12742 0 445300 -396.12742 -396.12742 -0.00069270724 0.001207753 -0.0079503028 0.0046644281 -396.12742 0 445400 -396.12742 -396.12742 -4.9535173e-05 -9.2781169e-05 1.1105023e-06 -5.6934852e-05 -396.12742 0 445500 -396.12742 -396.12742 -8.7848344e-07 -6.2773768e-07 -1.5900364e-08 -1.9918123e-06 -396.12742 0 445600 -396.12742 -396.12742 -4.9122543e-09 -1.3595607e-08 -2.3232318e-08 2.2091162e-08 -396.12742 0 445643 -396.12742 -396.12742 -1.5698038e-09 -3.3990202e-09 2.3420312e-10 -1.5445944e-09 -396.12742 0 Loop time of 1.33221 on 1 procs for 740 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.125906511 -396.127423708 -396.127423708 Force two-norm initial, final = 0.529161 4.00018e-12 Force max component initial, final = 0.440453 2.97004e-12 Final line search alpha, max atom move = 1 2.97004e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1837 | 1.1837 | 1.1837 | 0.0 | 88.85 Neigh | 0.021423 | 0.021423 | 0.021423 | 0.0 | 1.61 Comm | 0.036007 | 0.036007 | 0.036007 | 0.0 | 2.70 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.06 Other | | 0.09006 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445643 -396.04617 -396.04617 77.956907 -215.15553 17.717864 431.30839 -396.04617 0 445700 -396.04728 -396.04728 -23.026107 -10.790637 -18.858713 -39.42897 -396.04728 0 445800 -396.04729 -396.04729 -0.31489207 0.12411077 -0.15932752 -0.90945947 -396.04729 0 445900 -396.04729 -396.04729 -0.68545849 -0.93537123 -0.36535695 -0.75564728 -396.04729 0 446000 -396.04729 -396.04729 -0.0061600329 -0.018504027 0.0014953751 -0.0014714471 -396.04729 0 446100 -396.04729 -396.04729 1.5465664e-05 -1.1315102e-05 9.72493e-06 4.7987164e-05 -396.04729 0 446200 -396.04729 -396.04729 6.2171208e-07 8.68667e-07 8.0674887e-07 1.8972037e-07 -396.04729 0 446236 -396.04729 -396.04729 -3.3051426e-09 -5.4297986e-09 1.3119072e-09 -5.7975365e-09 -396.04729 0 Loop time of 0.952169 on 1 procs for 593 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 = -396.04616642 -396.047291049 -396.047291049 Force two-norm initial, final = 0.437771 2.48985e-11 Force max component initial, final = 0.376808 5.72766e-12 Final line search alpha, max atom move = 1 5.72766e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80453 | 0.80453 | 0.80453 | 0.0 | 84.49 Neigh | 0.057878 | 0.057878 | 0.057878 | 0.0 | 6.08 Comm | 0.021079 | 0.021079 | 0.021079 | 0.0 | 2.21 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.08 Other | | 0.0678 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 446236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446236 -395.98227 -395.98227 32.091663 -253.46989 21.612485 328.1324 -395.98227 0 446300 -395.98289 -395.98289 -3.5175467 -4.7500074 -1.5784132 -4.2242194 -395.98289 0 446400 -395.9829 -395.9829 0.76876152 2.4877164 0.22502198 -0.40645385 -395.9829 0 446500 -395.9829 -395.9829 0.5575031 1.2126506 -0.027807238 0.48766591 -395.9829 0 446600 -395.9829 -395.9829 0.71196602 0.38319527 0.46901656 1.2836862 -395.9829 0 446700 -395.9829 -395.9829 0.00010043286 0.0013833467 -0.00073470432 -0.00034734383 -395.9829 0 446800 -395.9829 -395.9829 8.0077165e-06 1.7089142e-05 -8.8322856e-06 1.5766293e-05 -395.9829 0 446900 -395.9829 -395.9829 -3.3366479e-08 -4.8310662e-08 -7.2100448e-08 2.0311673e-08 -395.9829 0 446938 -395.9829 -395.9829 -1.7373066e-09 -6.272677e-10 -1.630854e-09 -2.953798e-09 -395.9829 0 Loop time of 0.988942 on 1 procs for 702 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 = -395.982266547 -395.98289972 -395.98289972 Force two-norm initial, final = 0.372911 6.17811e-12 Force max component initial, final = 0.286699 2.58054e-12 Final line search alpha, max atom move = 1 2.58054e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84613 | 0.84613 | 0.84613 | 0.0 | 85.56 Neigh | 0.024336 | 0.024336 | 0.024336 | 0.0 | 2.46 Comm | 0.039405 | 0.039405 | 0.039405 | 0.0 | 3.98 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.09 Other | | 0.07805 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 44 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 : 446938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446938 -395.93509 -395.93509 -15.146751 -293.63096 22.747646 225.44306 -395.93509 0 447000 -395.93536 -395.93536 2.1250415 -3.4679886 6.4412923 3.4018207 -395.93536 0 447100 -395.93536 -395.93536 -1.5386732 -3.8628375 0.67432075 -1.4275027 -395.93536 0 447200 -395.93536 -395.93536 -0.55151259 0.81555169 -1.6593228 -0.81076663 -395.93536 0 447300 -395.93536 -395.93536 0.18257163 -0.28542048 0.15093635 0.68219903 -395.93536 0 447400 -395.93536 -395.93536 0.00018850444 -0.00035679998 0.0011586438 -0.00023633054 -395.93536 0 447500 -395.93536 -395.93536 5.8790986e-05 3.6769428e-06 0.00014881999 2.3876022e-05 -395.93536 0 447599 -395.93536 -395.93536 -2.9872621e-07 -5.5098706e-07 1.5874192e-06 -1.9326108e-06 -395.93536 0 Loop time of 0.974337 on 1 procs for 661 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 = -395.935091748 -395.93536461 -395.93536461 Force two-norm initial, final = 0.328237 2.26538e-09 Force max component initial, final = 0.25657 1.68849e-09 Final line search alpha, max atom move = 1 1.68849e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81219 | 0.81219 | 0.81219 | 0.0 | 83.36 Neigh | 0.01415 | 0.01415 | 0.01415 | 0.0 | 1.45 Comm | 0.038638 | 0.038638 | 0.038638 | 0.0 | 3.97 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.08 Other | | 0.1084 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 447599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447599 -395.90655 -395.90655 -3.2111223 -187.1368 19.169181 158.33425 -395.90655 0 447600 -395.90657 -395.90657 4.8922692 -4.5274456 31.07888 -11.874627 -395.90657 0 447700 -395.90665 -395.90665 0.16526585 2.0576033 0.31909524 -1.880901 -395.90665 0 447800 -395.90665 -395.90665 -0.91454406 -1.6078611 -1.2579213 0.12215015 -395.90665 0 447900 -395.90665 -395.90665 0.4019981 0.84382942 -0.077601406 0.43976629 -395.90665 0 448000 -395.90665 -395.90665 -0.068988588 -0.052340925 -0.17832467 0.023699832 -395.90665 0 448100 -395.90665 -395.90665 -9.3897053e-06 -1.7286839e-05 -2.9161427e-05 1.827915e-05 -395.90665 0 448200 -395.90665 -395.90665 -8.4800222e-07 -1.1785163e-06 -8.580524e-07 -5.0743797e-07 -395.90665 0 448289 -395.90665 -395.90665 2.179046e-08 1.9542803e-08 2.4659808e-08 2.116877e-08 -395.90665 0 Loop time of 1.24015 on 1 procs for 690 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 = -395.906547665 -395.906649977 -395.906649977 Force two-norm initial, final = 0.216669 4.08885e-11 Force max component initial, final = 0.16352 2.15474e-11 Final line search alpha, max atom move = 1 2.15474e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0703 | 1.0703 | 1.0703 | 0.0 | 86.31 Neigh | 0.01154 | 0.01154 | 0.01154 | 0.0 | 0.93 Comm | 0.077963 | 0.077963 | 0.077963 | 0.0 | 6.29 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.07 Other | | 0.0793 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 448289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448289 -395.89899 -395.89899 29.544085 -18.644648 9.3263784 97.950524 -395.89899 0 448300 -395.899 -395.899 -3.1785964 2.23343 -9.479826 -2.2893931 -395.899 0 448400 -395.89901 -395.89901 -0.91726988 -0.62091948 -1.2466351 -0.88425507 -395.89901 0 448500 -395.89901 -395.89901 -0.89458641 -1.4788826 -0.27549226 -0.92938437 -395.89901 0 448600 -395.89901 -395.89901 0.25700475 0.089381194 0.19523332 0.48639975 -395.89901 0 448700 -395.89901 -395.89901 0.037390319 -0.056342885 0.16737746 0.0011363793 -395.89901 0 448800 -395.89901 -395.89901 -6.7897948e-06 4.4982385e-05 7.5505142e-05 -0.00014085691 -395.89901 0 448900 -395.89901 -395.89901 -2.7026804e-07 -8.7256464e-07 -1.3475519e-06 1.4093124e-06 -395.89901 0 449000 -395.89901 -395.89901 -9.1717006e-09 -5.9862564e-09 -1.3410643e-08 -8.1182022e-09 -395.89901 0 449094 -395.89901 -395.89901 -1.6368659e-09 -1.1536328e-09 -9.7378431e-10 -2.7831806e-09 -395.89901 0 Loop time of 1.72727 on 1 procs for 805 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.898987745 -395.899010129 -395.899010129 Force two-norm initial, final = 0.0881748 3.38152e-12 Force max component initial, final = 0.0855907 2.43194e-12 Final line search alpha, max atom move = 1 2.43194e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5323 | 1.5323 | 1.5323 | 0.0 | 88.71 Neigh | 0.0052991 | 0.0052991 | 0.0052991 | 0.0 | 0.31 Comm | 0.061994 | 0.061994 | 0.061994 | 0.0 | 3.59 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.05 Other | | 0.1265 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449094 -395.91327 -395.91327 55.322507 144.76275 -0.13869663 21.343473 -395.91327 0 449100 -395.91329 -395.91329 6.6582297 7.1417394 -8.5608259 21.393775 -395.91329 0 449200 -395.9133 -395.9133 -0.41374059 -0.57175586 0.4383324 -1.1077983 -395.9133 0 449300 -395.9133 -395.9133 -0.0071613769 -0.010688885 -0.0075976066 -0.0031976391 -395.9133 0 449400 -395.9133 -395.9133 0.0019092928 0.0024123153 0.0013986413 0.0019169219 -395.9133 0 449500 -395.9133 -395.9133 1.3367151e-07 -1.5344292e-06 1.8683295e-06 6.7114252e-08 -395.9133 0 449600 -395.9133 -395.9133 -2.1185448e-09 -5.3571472e-09 -3.1855544e-09 2.1870673e-09 -395.9133 0 449617 -395.9133 -395.9133 1.4058177e-08 2.2090711e-08 4.4247658e-09 1.5659053e-08 -395.9133 0 Loop time of 0.652865 on 1 procs for 523 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 = -395.913269091 -395.913296201 -395.913296201 Force two-norm initial, final = 0.129494 2.40834e-11 Force max component initial, final = 0.1265 1.93029e-11 Final line search alpha, max atom move = 1 1.93029e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56196 | 0.56196 | 0.56196 | 0.0 | 86.08 Neigh | 0.019336 | 0.019336 | 0.019336 | 0.0 | 2.96 Comm | 0.026855 | 0.026855 | 0.026855 | 0.0 | 4.11 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.08 Other | | 0.04407 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449617 -395.94875 -395.94875 44.822448 233.09797 -4.6921327 -93.938497 -395.94875 0 449700 -395.94893 -395.94893 -0.74407063 -1.9365982 -0.82591117 0.5302975 -395.94893 0 449800 -395.94893 -395.94893 -0.85194132 0.058314331 -1.7088302 -0.90530812 -395.94893 0 449900 -395.94893 -395.94893 -0.36314677 -0.49907607 -0.018677691 -0.57168655 -395.94893 0 450000 -395.94893 -395.94893 0.08873991 0.040720939 0.17801323 0.047485564 -395.94893 0 450100 -395.94893 -395.94893 -0.0058243145 -0.0052945423 -0.005864441 -0.0063139602 -395.94893 0 450200 -395.94893 -395.94893 -5.4642134e-05 -5.9694525e-05 -4.9372173e-05 -5.4859703e-05 -395.94893 0 450300 -395.94893 -395.94893 -9.4542349e-08 -1.2206296e-07 -2.3807679e-07 7.65127e-08 -395.94893 0 450400 -395.94893 -395.94893 2.4168093e-09 -4.6699146e-10 1.1731079e-08 -4.0136599e-09 -395.94893 0 450432 -395.94893 -395.94893 -4.4292037e-08 -1.9904885e-08 -3.5321147e-08 -7.765008e-08 -395.94893 0 Loop time of 1.20574 on 1 procs for 815 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 = -395.948750106 -395.948929489 -395.948929489 Force two-norm initial, final = 0.224713 7.77819e-11 Force max component initial, final = 0.203696 6.78611e-11 Final line search alpha, max atom move = 1 6.78611e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0168 | 1.0168 | 1.0168 | 0.0 | 84.33 Neigh | 0.010624 | 0.010624 | 0.010624 | 0.0 | 0.88 Comm | 0.034032 | 0.034032 | 0.034032 | 0.0 | 2.82 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.07 Other | | 0.1433 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 450432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450432 -396.00492 -396.00492 -31.023231 179.09076 -7.8654418 -264.29502 -396.00492 0 450500 -396.00558 -396.00558 3.2585146 3.3695489 3.3772455 3.0287492 -396.00558 0 450600 -396.00559 -396.00559 1.252935 0.27306268 2.701685 0.78405724 -396.00559 0 450700 -396.00559 -396.00559 1.257156 1.3321868 0.18644726 2.252834 -396.00559 0 450800 -396.00559 -396.00559 0.15390994 -1.4083029 -3.4578808 5.3279135 -396.00559 0 450900 -396.00559 -396.00559 -0.15347259 -0.26002991 -0.10579394 -0.094593914 -396.00559 0 451000 -396.00559 -396.00559 -0.037042327 0.023724541 0.10267616 -0.23752768 -396.00559 0 451100 -396.00559 -396.00559 -0.034075229 0.075189121 -0.09809426 -0.079320547 -396.00559 0 451200 -396.00559 -396.00559 9.8181428e-05 -0.0011714173 0.0011037145 0.00036224715 -396.00559 0 451300 -396.00559 -396.00559 1.5016504e-05 3.3577897e-05 -5.4331145e-06 1.690473e-05 -396.00559 0 451400 -396.00559 -396.00559 -1.1299823e-10 2.6245325e-09 -5.0030785e-09 2.0395513e-09 -396.00559 0 451463 -396.00559 -396.00559 2.2313281e-09 1.5675521e-09 1.2419585e-08 -7.2931531e-09 -396.00559 0 Loop time of 2.02186 on 1 procs for 1031 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.00492372 -396.005593242 -396.005593242 Force two-norm initial, final = 0.292017 1.29552e-11 Force max component initial, final = 0.230957 1.0852e-11 Final line search alpha, max atom move = 1 1.0852e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7704 | 1.7704 | 1.7704 | 0.0 | 87.56 Neigh | 0.029856 | 0.029856 | 0.029856 | 0.0 | 1.48 Comm | 0.034607 | 0.034607 | 0.034607 | 0.0 | 1.71 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.05 Other | | 0.1858 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 451463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451463 -396.08165 -396.08165 -90.155743 164.38004 -11.848243 -422.99902 -396.08165 0 451500 -396.08289 -396.08289 22.800531 28.703216 0.70233794 38.99604 -396.08289 0 451600 -396.08302 -396.08302 2.065443 1.2462199 2.2428154 2.7072937 -396.08302 0 451700 -396.08302 -396.08302 0.91496681 0.77374133 0.66839462 1.3027645 -396.08302 0 451800 -396.08302 -396.08302 0.074811139 0.036992398 0.074111834 0.11332918 -396.08302 0 451900 -396.08302 -396.08302 -0.03701857 -0.054533082 -0.019670893 -0.036851736 -396.08302 0 452000 -396.08302 -396.08302 -9.0771932e-05 -0.00013010081 -5.2818728e-05 -8.9396256e-05 -396.08302 0 452021 -396.08302 -396.08302 4.2275454e-06 -4.1609556e-05 2.1366913e-05 3.2925279e-05 -396.08302 0 Loop time of 1.06479 on 1 procs for 558 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 = -396.08164674 -396.083019447 -396.083019447 Force two-norm initial, final = 0.414473 5.62205e-08 Force max component initial, final = 0.369604 3.63474e-08 Final line search alpha, max atom move = 1 3.63474e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87395 | 0.87395 | 0.87395 | 0.0 | 82.08 Neigh | 0.062789 | 0.062789 | 0.062789 | 0.0 | 5.90 Comm | 0.017996 | 0.017996 | 0.017996 | 0.0 | 1.69 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.06 Other | | 0.1094 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452021 -396.17536 -396.17536 -89.225553 274.7519 -24.533741 -517.89482 -396.17536 0 452100 -396.17723 -396.17723 -15.468369 -0.59262571 -24.957731 -20.854751 -396.17723 0 452200 -396.17724 -396.17724 0.57876697 1.3181902 -0.57238156 0.99049225 -396.17724 0 452300 -396.17724 -396.17724 0.14905181 1.004084 -0.48481185 -0.072116743 -396.17724 0 452400 -396.17724 -396.17724 -0.037934513 -0.23653994 0.10527546 0.017460945 -396.17724 0 452500 -396.17724 -396.17724 0.00037866035 0.001128871 0.0022671858 -0.0022600758 -396.17724 0 452600 -396.17724 -396.17724 1.4756794e-05 0.00052118292 -0.00022027252 -0.00025664002 -396.17724 0 452700 -396.17724 -396.17724 6.9934819e-08 2.1208574e-07 2.8219794e-07 -2.8447923e-07 -396.17724 0 452800 -396.17724 -396.17724 -5.4165993e-08 1.6654601e-08 -3.1446007e-07 1.3530749e-07 -396.17724 0 452900 -396.17724 -396.17724 -5.0673917e-10 -4.1327015e-09 4.676937e-10 2.1447903e-09 -396.17724 0 452909 -396.17724 -396.17724 -1.6253304e-08 -1.9109927e-08 -1.8186499e-08 -1.1463487e-08 -396.17724 0 Loop time of 1.53003 on 1 procs for 888 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.175359082 -396.177237803 -396.177237803 Force two-norm initial, final = 0.53154 2.52002e-11 Force max component initial, final = 0.452442 1.66887e-11 Final line search alpha, max atom move = 1 1.66887e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3544 | 1.3544 | 1.3544 | 0.0 | 88.52 Neigh | 0.022567 | 0.022567 | 0.022567 | 0.0 | 1.47 Comm | 0.036843 | 0.036843 | 0.036843 | 0.0 | 2.41 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.06 Other | | 0.1151 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452909 -396.27889 -396.27889 -80.133139 384.37514 -60.664193 -564.11036 -396.27889 0 453000 -396.28103 -396.28103 5.0535206 -7.0172818 16.201007 5.976837 -396.28103 0 453100 -396.28105 -396.28105 1.1603621 1.1019939 1.9402268 0.4388656 -396.28105 0 453200 -396.28105 -396.28105 1.2194472 -0.01241641 1.7909784 1.8797798 -396.28105 0 453300 -396.28105 -396.28105 0.29119113 0.17209615 0.43944229 0.26203495 -396.28105 0 453400 -396.28105 -396.28105 0.075482347 0.36493765 -0.23430462 0.095814014 -396.28105 0 453500 -396.28105 -396.28105 -0.025132273 -0.029070707 -0.085650067 0.039323954 -396.28105 0 453600 -396.28105 -396.28105 0.012274014 -0.0061791607 0.011230984 0.031770218 -396.28105 0 453650 -396.28105 -396.28105 -0.00064063305 -0.00062419941 -0.00063633526 -0.0006613645 -396.28105 0 Loop time of 1.38311 on 1 procs for 741 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.278892092 -396.281054855 -396.281054855 Force two-norm initial, final = 0.61779 1.16784e-06 Force max component initial, final = 0.49273 5.7779e-07 Final line search alpha, max atom move = 1 5.7779e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1057 | 1.1057 | 1.1057 | 0.0 | 79.94 Neigh | 0.069404 | 0.069404 | 0.069404 | 0.0 | 5.02 Comm | 0.05381 | 0.05381 | 0.05381 | 0.0 | 3.89 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.05 Other | | 0.1534 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453650 -396.38424 -396.38424 -76.616852 405.88416 -110.05322 -525.6815 -396.38424 0 453700 -396.38601 -396.38601 1.9235105 -2.3896452 9.1071222 -0.94694558 -396.38601 0 453800 -396.38604 -396.38604 0.36599456 2.1624264 0.53061378 -1.5950565 -396.38604 0 453900 -396.38604 -396.38604 -0.25162916 -1.5532842 -0.96395958 1.7623563 -396.38604 0 454000 -396.38604 -396.38604 -0.12722533 -0.66783651 0.94117175 -0.65501124 -396.38604 0 454100 -396.38604 -396.38604 0.46162798 0.3753158 0.33025129 0.67931685 -396.38604 0 454200 -396.38604 -396.38604 0.0014819838 -0.001650184 -0.00051450854 0.0066106439 -396.38604 0 454300 -396.38604 -396.38604 0.00011882864 -0.00056441812 0.00031644089 0.00060446316 -396.38604 0 454400 -396.38604 -396.38604 9.0945905e-08 -2.2585376e-06 5.8208988e-07 1.9492855e-06 -396.38604 0 454488 -396.38604 -396.38604 1.0616535e-08 -1.2253865e-08 -3.8551341e-09 4.7958604e-08 -396.38604 0 Loop time of 1.55286 on 1 procs for 838 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.3842447 -396.386040277 -396.386040277 Force two-norm initial, final = 0.605731 4.38708e-11 Force max component initial, final = 0.459091 4.18912e-11 Final line search alpha, max atom move = 1 4.18912e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3925 | 1.3925 | 1.3925 | 0.0 | 89.67 Neigh | 0.017563 | 0.017563 | 0.017563 | 0.0 | 1.13 Comm | 0.039706 | 0.039706 | 0.039706 | 0.0 | 2.56 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.06 Other | | 0.1021 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 454488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454488 -396.4799 -396.4799 10.566796 428.96755 -123.68415 -273.58301 -396.4799 0 454500 -396.48032 -396.48032 -16.659844 -63.015443 20.215753 -7.1798437 -396.48032 0 454600 -396.48042 -396.48042 -3.217934 -2.5317098 -5.9205689 -1.2015234 -396.48042 0 454700 -396.48042 -396.48042 0.29144574 -0.43805587 -0.058169664 1.3705628 -396.48042 0 454800 -396.48042 -396.48042 2.1827015 1.2063491 3.6895077 1.6522478 -396.48042 0 454900 -396.48042 -396.48042 0.14387728 -0.088826166 0.17593889 0.34451913 -396.48042 0 455000 -396.48042 -396.48042 0.0018779264 0.011118333 0.0054597263 -0.01094428 -396.48042 0 455100 -396.48042 -396.48042 4.8856237e-05 2.2038975e-05 5.996321e-05 6.4566525e-05 -396.48042 0 455200 -396.48042 -396.48042 -3.0560182e-06 -6.4925374e-08 4.0747939e-07 -9.5106087e-06 -396.48042 0 455300 -396.48042 -396.48042 4.221128e-09 1.4073807e-09 9.0371597e-09 2.2188437e-09 -396.48042 0 455328 -396.48042 -396.48042 -1.7417723e-08 -8.1417848e-09 -1.668826e-08 -2.7423125e-08 -396.48042 0 Loop time of 0.998755 on 1 procs for 840 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.479900518 -396.48042237 -396.48042237 Force two-norm initial, final = 0.463919 2.89964e-11 Force max component initial, final = 0.374585 2.39502e-11 Final line search alpha, max atom move = 1 2.39502e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87867 | 0.87867 | 0.87867 | 0.0 | 87.98 Neigh | 0.022218 | 0.022218 | 0.022218 | 0.0 | 2.22 Comm | 0.02372 | 0.02372 | 0.02372 | 0.0 | 2.37 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.08 Other | | 0.0731 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455328 -396.55443 -396.55443 54.739645 390.34623 -101.36511 -124.76219 -396.55443 0 455400 -396.55456 -396.55456 -1.9995201 1.9224354 -4.6014843 -3.3195115 -396.55456 0 455500 -396.55456 -396.55456 -0.9733689 -1.4982184 -1.5289705 0.10708218 -396.55456 0 455600 -396.55456 -396.55456 -0.42226921 -0.67173184 0.027129428 -0.62220522 -396.55456 0 455700 -396.55456 -396.55456 -0.0087299374 -0.0090708885 -0.020400412 0.0032814885 -396.55456 0 455748 -396.55456 -396.55456 -0.10966424 -0.07869037 -0.13695395 -0.11334841 -396.55456 0 Loop time of 0.678646 on 1 procs for 420 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.55443171 -396.554559944 -396.554559944 Force two-norm initial, final = 0.369785 0.000170856 Force max component initial, final = 0.340855 0.00011961 Final line search alpha, max atom move = 1 0.00011961 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58116 | 0.58116 | 0.58116 | 0.0 | 85.64 Neigh | 0.0090923 | 0.0090923 | 0.0090923 | 0.0 | 1.34 Comm | 0.023899 | 0.023899 | 0.023899 | 0.0 | 3.52 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.06 Other | | 0.06401 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 455748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455748 -396.60618 -396.60618 35.631367 284.64538 -64.57701 -113.17427 -396.60618 0 455800 -396.60626 -396.60626 0.39525387 1.2324807 1.0611162 -1.1078353 -396.60626 0 455900 -396.60626 -396.60626 -0.34320467 -0.035858096 -0.25167134 -0.74208458 -396.60626 0 456000 -396.60626 -396.60626 -0.0011926858 -0.0070025272 0.0040110753 -0.00058660565 -396.60626 0 456100 -396.60626 -396.60626 -7.0257847e-05 -9.7130966e-05 -0.00051972362 0.00040608105 -396.60626 0 456200 -396.60626 -396.60626 1.1123489e-08 7.2952972e-08 8.5473454e-08 -1.2505596e-07 -396.60626 0 456280 -396.60626 -396.60626 -8.2475262e-09 -8.186854e-09 -2.8416071e-09 -1.3714117e-08 -396.60626 0 Loop time of 1.03879 on 1 procs for 532 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.606183271 -396.606260054 -396.606260054 Force two-norm initial, final = 0.273982 1.44678e-11 Force max component initial, final = 0.248563 1.19769e-11 Final line search alpha, max atom move = 1 1.19769e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84652 | 0.84652 | 0.84652 | 0.0 | 81.49 Neigh | 0.020771 | 0.020771 | 0.020771 | 0.0 | 2.00 Comm | 0.043751 | 0.043751 | 0.043751 | 0.0 | 4.21 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.05 Other | | 0.1271 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 456280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456280 -396.63703 -396.63703 8.0301801 158.30059 -19.336994 -114.87306 -396.63703 0 456300 -396.63708 -396.63708 7.6114786 8.5688699 7.9930386 6.2725273 -396.63708 0 456400 -396.63709 -396.63709 2.8349537 0.74018374 1.3267731 6.4379042 -396.63709 0 456500 -396.63709 -396.63709 1.5103549 -0.59736016 2.4331707 2.6952542 -396.63709 0 456600 -396.63709 -396.63709 0.94158237 0.72319962 2.4882763 -0.38672882 -396.63709 0 456700 -396.63709 -396.63709 0.087120957 1.2910526 -0.77142567 -0.2582641 -396.63709 0 456800 -396.63709 -396.63709 0.003302992 -0.033713374 0.00050628409 0.043116066 -396.63709 0 456900 -396.63709 -396.63709 0.012921795 0.0016309963 0.006282053 0.030852335 -396.63709 0 457000 -396.63709 -396.63709 -9.1002705e-05 -0.0010022042 0.00083151858 -0.00010232246 -396.63709 0 457100 -396.63709 -396.63709 1.5496404e-07 1.4277457e-07 1.7739549e-07 1.4472207e-07 -396.63709 0 457137 -396.63709 -396.63709 7.5571179e-10 -1.3590846e-09 1.3979137e-09 2.2283063e-09 -396.63709 0 Loop time of 1.66786 on 1 procs for 857 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.637029487 -396.637088743 -396.637088743 Force two-norm initial, final = 0.172483 6.31619e-12 Force max component initial, final = 0.138235 1.94601e-12 Final line search alpha, max atom move = 1 1.94601e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4255 | 1.4255 | 1.4255 | 0.0 | 85.47 Neigh | 0.021684 | 0.021684 | 0.021684 | 0.0 | 1.30 Comm | 0.023814 | 0.023814 | 0.023814 | 0.0 | 1.43 Output | 0.01528 | 0.01528 | 0.01528 | 0.0 | 0.92 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.05 Other | | 0.1807 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457137 -396.6486 -396.6486 3.0647767 38.261258 32.230179 -61.297107 -396.6486 0 457200 -396.64861 -396.64861 -1.6823965 0.41307292 -2.772592 -2.6876706 -396.64861 0 457300 -396.64861 -396.64861 -2.4834055 -1.6782309 -2.1113254 -3.6606603 -396.64861 0 457400 -396.64861 -396.64861 -0.16816185 -0.032230185 1.1445245 -1.6167799 -396.64861 0 457500 -396.64861 -396.64861 0.058693556 0.0078284296 0.087644388 0.080607851 -396.64861 0 457600 -396.64861 -396.64861 -0.0026954787 0.017706685 -0.033453095 0.0076599737 -396.64861 0 457700 -396.64861 -396.64861 -0.0012216996 -0.0030445708 0.0019987705 -0.0026192986 -396.64861 0 457800 -396.64861 -396.64861 0.00022695188 0.0003617024 0.00011650753 0.00020264572 -396.64861 0 457900 -396.64861 -396.64861 -8.9998927e-06 -9.7671989e-06 -1.0175135e-05 -7.0573447e-06 -396.64861 0 457999 -396.64861 -396.64861 -1.7112557e-09 3.3717388e-09 -9.4954855e-10 -7.5559573e-09 -396.64861 0 Loop time of 1.46557 on 1 procs for 862 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.64859597 -396.648614681 -396.648614681 Force two-norm initial, final = 0.0697718 1.31757e-11 Force max component initial, final = 0.0535268 6.59839e-12 Final line search alpha, max atom move = 1 6.59839e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2405 | 1.2405 | 1.2405 | 0.0 | 84.64 Neigh | 0.016156 | 0.016156 | 0.016156 | 0.0 | 1.10 Comm | 0.041432 | 0.041432 | 0.041432 | 0.0 | 2.83 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.07 Other | | 0.1664 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457999 -396.64096 -396.64096 13.212864 -72.667362 84.699967 27.605985 -396.64096 0 458000 -396.64097 -396.64097 -28.236929 -32.196498 -21.214474 -31.299815 -396.64097 0 458100 -396.64098 -396.64098 2.8754408 3.0942648 4.6502299 0.88182769 -396.64098 0 458200 -396.64098 -396.64098 -1.339667 -1.077967 0.31759422 -3.2586283 -396.64098 0 458300 -396.64098 -396.64098 -0.1635315 -0.87939267 0.74313436 -0.35433618 -396.64098 0 458400 -396.64098 -396.64098 0.00054537576 0.0005313334 0.00081237924 0.00029241464 -396.64098 0 458500 -396.64098 -396.64098 4.6000081e-06 -0.0001636584 -0.0001619075 0.00033936593 -396.64098 0 458600 -396.64098 -396.64098 -4.9166064e-09 4.988022e-08 4.9170334e-08 -1.1380037e-07 -396.64098 0 458656 -396.64098 -396.64098 -1.3947206e-08 -1.7532783e-08 -1.0527098e-08 -1.3781736e-08 -396.64098 0 Loop time of 0.886591 on 1 procs for 657 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.640964763 -396.640978641 -396.640978641 Force two-norm initial, final = 0.100761 2.35295e-11 Force max component initial, final = 0.0739625 1.53113e-11 Final line search alpha, max atom move = 1 1.53113e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7453 | 0.7453 | 0.7453 | 0.0 | 84.06 Neigh | 0.0020869 | 0.0020869 | 0.0020869 | 0.0 | 0.24 Comm | 0.021129 | 0.021129 | 0.021129 | 0.0 | 2.38 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.09 Other | | 0.1171 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458656 -396.61281 -396.61281 15.580148 -182.95074 127.79841 101.89277 -396.61281 0 458700 -396.61286 -396.61286 -0.56439013 -0.30707889 -0.33904152 -1.04705 -396.61286 0 458800 -396.61286 -396.61286 -3.0843628 -1.0774143 -3.7704208 -4.4052533 -396.61286 0 458900 -396.61286 -396.61286 0.022708593 0.099750051 0.27959545 -0.31121972 -396.61286 0 459000 -396.61286 -396.61286 0.029688519 -0.38275624 -0.21623278 0.68805458 -396.61286 0 459100 -396.61286 -396.61286 0.00025006734 -0.0045631713 0.0081362592 -0.0028228859 -396.61286 0 459168 -396.61286 -396.61286 0.00086904373 0.00035658624 0.0021104922 0.00014005277 -396.61286 0 Loop time of 1.1348 on 1 procs for 512 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 = -396.612805704 -396.612859503 -396.612859503 Force two-norm initial, final = 0.214886 3.34561e-06 Force max component initial, final = 0.15976 1.8428e-06 Final line search alpha, max atom move = 1 1.8428e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99512 | 0.99512 | 0.99512 | 0.0 | 87.69 Neigh | 0.0046146 | 0.0046146 | 0.0046146 | 0.0 | 0.41 Comm | 0.035412 | 0.035412 | 0.035412 | 0.0 | 3.12 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.05 Other | | 0.09891 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 459168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459168 -396.56209 -396.56209 13.495894 -281.66118 156.90932 165.23954 -396.56209 0 459200 -396.5622 -396.5622 -1.0883755 0.52524159 -1.4181883 -2.3721799 -396.5622 0 459300 -396.56221 -396.56221 -1.4799299 -1.7324263 -1.2891685 -1.418195 -396.56221 0 459400 -396.56221 -396.56221 -0.00053276076 0.0093940252 0.0058812578 -0.016873565 -396.56221 0 459500 -396.56221 -396.56221 -4.7694232e-07 3.4265363e-06 3.1941872e-06 -8.0515504e-06 -396.56221 0 459600 -396.56221 -396.56221 -2.8774592e-09 2.8436607e-08 1.414089e-08 -5.1209875e-08 -396.56221 0 459676 -396.56221 -396.56221 -7.5497379e-10 -2.5233319e-10 2.3945749e-09 -4.4071631e-09 -396.56221 0 Loop time of 0.912507 on 1 procs for 508 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.56209104 -396.562205647 -396.562205647 Force two-norm initial, final = 0.317397 5.10973e-12 Force max component initial, final = 0.245962 3.84828e-12 Final line search alpha, max atom move = 1 3.84828e-12 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83624 | 0.83624 | 0.83624 | 0.0 | 91.64 Neigh | 0.0056217 | 0.0056217 | 0.0056217 | 0.0 | 0.62 Comm | 0.013063 | 0.013063 | 0.013063 | 0.0 | 1.43 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.06 Other | | 0.05697 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 459676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459676 -396.48859 -396.48859 33.303302 -350.20676 166.8888 283.22787 -396.48859 0 459700 -396.48889 -396.48889 -5.6528368 21.779819 -40.74483 2.0065004 -396.48889 0 459800 -396.48892 -396.48892 2.4061007 1.1300738 3.0469287 3.0412995 -396.48892 0 459900 -396.48892 -396.48892 -0.72319886 -0.94336482 0.014793664 -1.2410254 -396.48892 0 460000 -396.48892 -396.48892 -0.49925966 -0.43765745 -0.79505978 -0.26506175 -396.48892 0 460100 -396.48892 -396.48892 -0.023460082 -0.026379535 -0.053246263 0.0092455518 -396.48892 0 460200 -396.48892 -396.48892 0.0005724571 0.0015446609 0.00030547527 -0.00013276486 -396.48892 0 460300 -396.48892 -396.48892 0.00020919353 -0.00036589715 0.00022499716 0.00076848058 -396.48892 0 460400 -396.48892 -396.48892 5.6501067e-06 -5.5474098e-06 -5.0926708e-06 2.7590401e-05 -396.48892 0 460497 -396.48892 -396.48892 -3.572699e-08 -5.3829719e-08 -1.7130318e-08 -3.6220931e-08 -396.48892 0 Loop time of 1.0753 on 1 procs for 821 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.488586219 -396.488915692 -396.488915692 Force two-norm initial, final = 0.422935 6.04349e-11 Force max component initial, final = 0.305824 4.70221e-11 Final line search alpha, max atom move = 1 4.70221e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93332 | 0.93332 | 0.93332 | 0.0 | 86.80 Neigh | 0.012165 | 0.012165 | 0.012165 | 0.0 | 1.13 Comm | 0.039258 | 0.039258 | 0.039258 | 0.0 | 3.65 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.07 Other | | 0.08961 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 460497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460497 -396.42949 -396.42949 52.31712 39.470654 -250.54691 368.02762 -396.42949 0 460500 -396.42957 -396.42957 -10.256419 -178.99134 24.166552 124.05553 -396.42957 0 460600 -396.43004 -396.43004 5.9196675 6.0653469 7.6903374 4.0033182 -396.43004 0 460700 -396.43004 -396.43004 5.5607743 8.1602076 -1.016904 9.5390193 -396.43004 0 460800 -396.43004 -396.43004 -2.591315 -5.6799642 1.4565543 -3.5505353 -396.43004 0 460900 -396.43004 -396.43004 -0.0092853336 0.09828613 -0.10246764 -0.023674491 -396.43004 0 461000 -396.43004 -396.43004 -0.0048618459 -0.0070421606 0.0079607826 -0.01550416 -396.43004 0 461100 -396.43004 -396.43004 -0.00050623072 0.00041387729 -0.00091281137 -0.0010197581 -396.43004 0 461200 -396.43004 -396.43004 -0.00070555549 -0.0023765811 0.00022107417 3.8840482e-05 -396.43004 0 461300 -396.43004 -396.43004 -3.623766e-07 -3.9311407e-07 -3.4118075e-07 -3.5283499e-07 -396.43004 0 461400 -396.43004 -396.43004 -4.0380702e-08 -3.2906603e-08 -1.8072291e-08 -7.0163213e-08 -396.43004 0 461452 -396.43004 -396.43004 1.1909631e-08 5.2415373e-09 1.4817544e-08 1.5669812e-08 -396.43004 0 Loop time of 1.62568 on 1 procs for 955 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.429488673 -396.43004176 -396.43004176 Force two-norm initial, final = 0.398396 2.06853e-11 Force max component initial, final = 0.321396 1.36824e-11 Final line search alpha, max atom move = 1 1.36824e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4682 | 1.4682 | 1.4682 | 0.0 | 90.31 Neigh | 0.014287 | 0.014287 | 0.014287 | 0.0 | 0.88 Comm | 0.026622 | 0.026622 | 0.026622 | 0.0 | 1.64 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.06 Other | | 0.1154 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 461452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461452 -396.33062 -396.33062 117.52576 -353.8429 123.68976 582.73041 -396.33062 0 461500 -396.33235 -396.33235 -3.9272338 -3.3549849 -9.3592079 0.93249142 -396.33235 0 461600 -396.33238 -396.33238 2.1854165 0.6376698 3.0149454 2.9036344 -396.33238 0 461700 -396.33238 -396.33238 -0.50909807 -1.5345285 0.34494803 -0.33771371 -396.33238 0 461800 -396.33238 -396.33238 -0.22751323 -0.97640819 0.47072329 -0.1768548 -396.33238 0 461900 -396.33238 -396.33238 -0.0010642614 -0.0018484463 -0.0004216872 -0.00092265081 -396.33238 0 462000 -396.33238 -396.33238 -0.0018628111 -0.0024534057 -0.0012973799 -0.0018376478 -396.33238 0 462100 -396.33238 -396.33238 -1.8870349e-06 4.0930368e-06 -9.5906018e-06 -1.6353969e-07 -396.33238 0 462200 -396.33238 -396.33238 -3.4026664e-08 -1.0180979e-06 1.0465435e-06 -1.3052559e-07 -396.33238 0 462223 -396.33238 -396.33238 1.6231551e-09 8.653366e-10 2.3552331e-09 1.6488956e-09 -396.33238 0 Loop time of 1.58055 on 1 procs for 771 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 = -396.330619347 -396.332376199 -396.332376199 Force two-norm initial, final = 0.622277 2.07022e-11 Force max component initial, final = 0.50892 3.71532e-12 Final line search alpha, max atom move = 1 3.71532e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3517 | 1.3517 | 1.3517 | 0.0 | 85.52 Neigh | 0.021403 | 0.021403 | 0.021403 | 0.0 | 1.35 Comm | 0.04512 | 0.04512 | 0.04512 | 0.0 | 2.85 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.06 Other | | 0.1613 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462223 -396.22888 -396.22888 107.25775 -377.80212 81.202394 618.37298 -396.22888 0 462300 -396.23102 -396.23102 -40.522234 -50.263707 -19.533109 -51.769887 -396.23102 0 462400 -396.23104 -396.23104 -0.13716748 -1.3575329 1.3582107 -0.41218032 -396.23104 0 462500 -396.23104 -396.23104 0.53432069 0.14605996 0.7447358 0.71216633 -396.23104 0 462600 -396.23104 -396.23104 -0.27529973 0.014346252 -0.017280111 -0.82296533 -396.23104 0 462700 -396.23104 -396.23104 -0.04273991 -0.013922422 -0.073988343 -0.040308964 -396.23104 0 462704 -396.23104 -396.23104 -0.054786029 0.027219131 -0.038994023 -0.1525832 -396.23104 0 Loop time of 0.58733 on 1 procs for 481 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 = -396.228882512 -396.231039776 -396.231039776 Force two-norm initial, final = 0.657799 0.000140551 Force max component initial, final = 0.540112 0.000133248 Final line search alpha, max atom move = 1 0.000133248 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49216 | 0.49216 | 0.49216 | 0.0 | 83.80 Neigh | 0.022758 | 0.022758 | 0.022758 | 0.0 | 3.87 Comm | 0.017392 | 0.017392 | 0.017392 | 0.0 | 2.96 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.10 Other | | 0.05433 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 44 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 : 462704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462704 -396.13085 -396.13085 82.166231 -332.80846 39.06997 540.23718 -396.13085 0 462800 -396.13261 -396.13261 -3.1207064 2.2662072 -6.5265354 -5.1017909 -396.13261 0 462900 -396.13261 -396.13261 0.45995442 1.1566002 -0.81973203 1.042995 -396.13261 0 463000 -396.13261 -396.13261 -2.9961389 -2.8804695 -1.6123911 -4.4955562 -396.13261 0 463100 -396.13261 -396.13261 0.030109362 0.018061562 -0.0087456546 0.081012179 -396.13261 0 463200 -396.13261 -396.13261 0.00052717867 0.00026106426 0.00038305734 0.00093741442 -396.13261 0 463300 -396.13261 -396.13261 2.8505333e-05 6.3361659e-05 -5.3440427e-06 2.7498384e-05 -396.13261 0 463400 -396.13261 -396.13261 2.1057129e-07 9.8578508e-11 4.8113117e-07 1.5048413e-07 -396.13261 0 463428 -396.13261 -396.13261 2.5154702e-07 3.5434715e-07 2.1879111e-07 1.815028e-07 -396.13261 0 Loop time of 1.41991 on 1 procs for 724 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.130845442 -396.132610183 -396.132610183 Force two-norm initial, final = 0.575233 4.89402e-10 Force max component initial, final = 0.471921 3.09637e-10 Final line search alpha, max atom move = 1 3.09637e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.182 | 1.182 | 1.182 | 0.0 | 83.24 Neigh | 0.024628 | 0.024628 | 0.024628 | 0.0 | 1.73 Comm | 0.0559 | 0.0559 | 0.0559 | 0.0 | 3.94 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.06 Other | | 0.1564 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463428 -396.04249 -396.04249 84.049746 -241.95904 21.84137 472.2669 -396.04249 0 463500 -396.04386 -396.04386 2.1090206 11.856967 -3.9245839 -1.6053211 -396.04386 0 463600 -396.04387 -396.04387 0.46611087 0.9334541 1.1364994 -0.67162092 -396.04387 0 463700 -396.04387 -396.04387 -0.001980877 -0.0066659772 0.0089896439 -0.0082662977 -396.04387 0 463800 -396.04387 -396.04387 -2.2278118e-05 -8.4157163e-05 -2.750336e-05 4.482617e-05 -396.04387 0 463900 -396.04387 -396.04387 -6.4366017e-09 -7.9662322e-08 1.9065553e-07 -1.3030301e-07 -396.04387 0 463984 -396.04387 -396.04387 -8.5943274e-09 -5.9740869e-09 -1.1979997e-08 -7.8288978e-09 -396.04387 0 Loop time of 0.797213 on 1 procs for 556 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.042486709 -396.043870781 -396.043870781 Force two-norm initial, final = 0.482438 1.51302e-11 Force max component initial, final = 0.41259 1.04671e-11 Final line search alpha, max atom move = 1 1.04671e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68266 | 0.68266 | 0.68266 | 0.0 | 85.63 Neigh | 0.044617 | 0.044617 | 0.044617 | 0.0 | 5.60 Comm | 0.017398 | 0.017398 | 0.017398 | 0.0 | 2.18 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.07 Other | | 0.05185 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 51 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 : 463984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463984 -395.96924 -395.96924 63.357412 -219.59516 21.659399 388.008 -395.96924 0 464000 -395.97006 -395.97006 -96.260954 -118.07312 -43.636377 -127.07336 -395.97006 0 464100 -395.97016 -395.97016 1.1410248 1.6968926 1.6969958 0.029186096 -395.97016 0 464200 -395.97016 -395.97016 -0.61964132 -0.53723067 -0.13684424 -1.184849 -395.97016 0 464300 -395.97016 -395.97016 -0.40807265 -0.58870331 -0.6019197 -0.033594932 -395.97016 0 464400 -395.97016 -395.97016 -0.033636412 -0.032326862 -0.043529023 -0.025053353 -395.97016 0 464500 -395.97016 -395.97016 -2.1466103e-05 0.00075919402 -0.0013713667 0.00054777434 -395.97016 0 464600 -395.97016 -395.97016 8.4045885e-07 -7.2928973e-07 1.6195248e-06 1.6311415e-06 -395.97016 0 464700 -395.97016 -395.97016 -1.43855e-07 -4.5406895e-08 -2.4069911e-07 -1.4545899e-07 -395.97016 0 464800 -395.97016 -395.97016 -1.8788938e-09 1.4443101e-09 -7.0723732e-11 -7.0102676e-09 -395.97016 0 464841 -395.97016 -395.97016 -2.5676555e-09 -4.0066248e-09 -2.990658e-09 -7.0568377e-10 -395.97016 0 Loop time of 1.26509 on 1 procs for 857 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.969244487 -395.97015922 -395.97015922 Force two-norm initial, final = 0.403924 4.6216e-12 Force max component initial, final = 0.339017 3.5015e-12 Final line search alpha, max atom move = 1 3.5015e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1232 | 1.1232 | 1.1232 | 0.0 | 88.78 Neigh | 0.021968 | 0.021968 | 0.021968 | 0.0 | 1.74 Comm | 0.025009 | 0.025009 | 0.025009 | 0.0 | 1.98 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.07 Other | | 0.09382 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464841 -395.91305 -395.91305 1.8452003 -295.98622 23.431079 278.09074 -395.91305 0 464900 -395.91348 -395.91348 4.3731717 11.737089 -3.3161652 4.6985917 -395.91348 0 465000 -395.91349 -395.91349 0.65054776 0.57285121 0.72542657 0.65336551 -395.91349 0 465100 -395.91349 -395.91349 0.077251132 -0.099439654 0.34450294 -0.013309889 -395.91349 0 465200 -395.91349 -395.91349 0.042524453 0.22505308 0.13048482 -0.22796454 -395.91349 0 465300 -395.91349 -395.91349 -0.00048331279 -0.00052491635 -0.00055824856 -0.00036677345 -395.91349 0 465400 -395.91349 -395.91349 5.4827186e-09 2.7468265e-07 -6.7337053e-08 -1.9089744e-07 -395.91349 0 465500 -395.91349 -395.91349 6.735137e-08 1.3348883e-07 2.0705634e-09 6.6494717e-08 -395.91349 0 465558 -395.91349 -395.91349 1.7646621e-09 4.9828119e-09 3.0174503e-09 -2.7062759e-09 -395.91349 0 Loop time of 0.961169 on 1 procs for 717 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.913052868 -395.91349151 -395.91349151 Force two-norm initial, final = 0.361996 7.47386e-12 Force max component initial, final = 0.258639 4.355e-12 Final line search alpha, max atom move = 1 4.355e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79881 | 0.79881 | 0.79881 | 0.0 | 83.11 Neigh | 0.019882 | 0.019882 | 0.019882 | 0.0 | 2.07 Comm | 0.066829 | 0.066829 | 0.066829 | 0.0 | 6.95 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.07 Other | | 0.07481 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 465558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465558 -395.87491 -395.87491 -10.889121 -253.90738 23.106473 198.13354 -395.87491 0 465600 -395.87509 -395.87509 2.9221937 2.6139474 2.9549944 3.1976392 -395.87509 0 465700 -395.87509 -395.87509 0.96897602 0.95503015 1.1815566 0.77034126 -395.87509 0 465800 -395.87509 -395.87509 -0.91129031 -0.73816253 -1.9499714 -0.04573696 -395.87509 0 465900 -395.87509 -395.87509 -0.411064 -0.43959472 -0.33649446 -0.45710282 -395.87509 0 466000 -395.87509 -395.87509 0.00025721471 -0.0055274138 -0.0017323071 0.008031365 -395.87509 0 466095 -395.87509 -395.87509 -1.799663e-05 -8.177826e-05 -5.3829813e-05 8.1618183e-05 -395.87509 0 Loop time of 0.542951 on 1 procs for 537 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 = -395.874906681 -395.875091399 -395.875091399 Force two-norm initial, final = 0.284918 1.19131e-07 Force max component initial, final = 0.221878 7.14744e-08 Final line search alpha, max atom move = 1 7.14744e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46886 | 0.46886 | 0.46886 | 0.0 | 86.35 Neigh | 0.010369 | 0.010369 | 0.010369 | 0.0 | 1.91 Comm | 0.015241 | 0.015241 | 0.015241 | 0.0 | 2.81 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.09 Other | | 0.04788 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 466095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466095 -395.85726 -395.85726 18.723014 -100.52121 17.293961 139.39629 -395.85726 0 466100 -395.85729 -395.85729 43.259477 97.157196 2.9009764 29.720259 -395.85729 0 466200 -395.85732 -395.85732 0.84512931 1.1215276 1.311516 0.10234431 -395.85732 0 466300 -395.85732 -395.85732 0.18599709 0.31528153 0.25686096 -0.014151218 -395.85732 0 466400 -395.85732 -395.85732 0.025904678 0.0093648257 0.10323679 -0.034887583 -395.85732 0 466500 -395.85732 -395.85732 -6.1352083e-05 0.0035017038 -0.0026529923 -0.0010327677 -395.85732 0 466502 -395.85732 -395.85732 -0.01402888 -0.013275217 -0.010293814 -0.018517608 -395.85732 0 Loop time of 0.497669 on 1 procs for 407 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.857255441 -395.857315586 -395.857315586 Force two-norm initial, final = 0.152126 2.18946e-05 Force max component initial, final = 0.121815 1.61812e-05 Final line search alpha, max atom move = 1 1.61812e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41987 | 0.41987 | 0.41987 | 0.0 | 84.37 Neigh | 0.013334 | 0.013334 | 0.013334 | 0.0 | 2.68 Comm | 0.011977 | 0.011977 | 0.011977 | 0.0 | 2.41 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.08 Other | | 0.05199 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 466502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466502 -395.86174 -395.86174 52.537201 76.816619 7.957639 72.837343 -395.86174 0 466600 -395.86176 -395.86176 0.44681507 0.15216818 1.18095 0.0073270332 -395.86176 0 466700 -395.86176 -395.86176 0.74417479 0.6899857 0.41797109 1.1245676 -395.86176 0 466800 -395.86176 -395.86176 0.15193111 0.2966324 -0.023023872 0.1821848 -395.86176 0 466900 -395.86176 -395.86176 -0.17451685 -0.32097785 -0.073365684 -0.12920701 -395.86176 0 467000 -395.86176 -395.86176 -6.7958492e-06 0.00010646578 -9.4796148e-05 -3.2057175e-05 -395.86176 0 467100 -395.86176 -395.86176 6.1896192e-07 5.2381311e-08 -4.8141181e-06 6.6186226e-06 -395.86176 0 467200 -395.86176 -395.86176 3.9389479e-08 -1.5231406e-08 1.485234e-08 1.185475e-07 -395.86176 0 467254 -395.86176 -395.86176 1.0696943e-08 1.6148612e-08 2.5091777e-09 1.3433039e-08 -395.86176 0 Loop time of 1.3851 on 1 procs for 752 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.861744124 -395.861759064 -395.861759064 Force two-norm initial, final = 0.0935382 2.33352e-11 Force max component initial, final = 0.06713 1.41123e-11 Final line search alpha, max atom move = 1 1.41123e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2198 | 1.2198 | 1.2198 | 0.0 | 88.07 Neigh | 0.0033267 | 0.0033267 | 0.0033267 | 0.0 | 0.24 Comm | 0.057317 | 0.057317 | 0.057317 | 0.0 | 4.14 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.06 Other | | 0.1037 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467254 -395.88828 -395.88828 64.126564 214.40144 1.5686236 -23.590373 -395.88828 0 467300 -395.88835 -395.88835 -2.5784195 -4.5766387 -3.9174755 0.75885575 -395.88835 0 467400 -395.88835 -395.88835 -0.40943752 -0.28799403 -0.52740746 -0.41291108 -395.88835 0 467500 -395.88835 -395.88835 -0.031969247 -0.028397092 -0.049387041 -0.018123609 -395.88835 0 467600 -395.88835 -395.88835 -0.013104099 -0.0057513023 0.017923825 -0.051484819 -395.88835 0 467700 -395.88835 -395.88835 -8.1705592e-05 -0.00018792112 -7.0049555e-05 1.2853897e-05 -395.88835 0 467800 -395.88835 -395.88835 -1.9519878e-07 2.0035444e-06 -3.610338e-06 1.0211973e-06 -395.88835 0 467900 -395.88835 -395.88835 -9.4109322e-08 -1.0679848e-07 -6.4602898e-08 -1.1092658e-07 -395.88835 0 468000 -395.88835 -395.88835 -5.669716e-08 -7.7825107e-08 -4.7134447e-08 -4.5131927e-08 -395.88835 0 468068 -395.88835 -395.88835 2.6734e-09 4.7702574e-09 3.0125094e-09 2.3743323e-10 -395.88835 0 Loop time of 1.31297 on 1 procs for 814 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.888276188 -395.888352953 -395.888352953 Force two-norm initial, final = 0.1913 5.43614e-12 Force max component initial, final = 0.187372 4.16851e-12 Final line search alpha, max atom move = 1 4.16851e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1249 | 1.1249 | 1.1249 | 0.0 | 85.67 Neigh | 0.021702 | 0.021702 | 0.021702 | 0.0 | 1.65 Comm | 0.037543 | 0.037543 | 0.037543 | 0.0 | 2.86 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.08 Other | | 0.1277 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 468068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468068 -395.93594 -395.93594 16.447298 226.30088 -2.7866762 -174.17231 -395.93594 0 468100 -395.93629 -395.93629 -2.3732273 2.268664 4.3415447 -13.729891 -395.93629 0 468200 -395.93633 -395.93633 -0.89533237 -1.7948058 -1.1051227 0.21393141 -395.93633 0 468300 -395.93633 -395.93633 0.76912388 0.51391698 -0.60566306 2.3991177 -395.93633 0 468400 -395.93633 -395.93633 -0.0024235278 0.00070329759 0.0012182125 -0.0091920937 -395.93633 0 468500 -395.93633 -395.93633 -2.1495419e-05 2.5411048e-05 -7.2333152e-05 -1.7564152e-05 -395.93633 0 468600 -395.93633 -395.93633 -3.7540518e-07 -1.3157083e-07 -6.4674178e-07 -3.4790291e-07 -395.93633 0 468676 -395.93633 -395.93633 -8.9788258e-09 -2.3341779e-08 -7.520159e-09 3.9254607e-09 -395.93633 0 Loop time of 0.806294 on 1 procs for 608 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.935943702 -395.936327708 -395.936327708 Force two-norm initial, final = 0.258296 2.21426e-11 Force max component initial, final = 0.197776 2.03962e-11 Final line search alpha, max atom move = 1 2.03962e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69322 | 0.69322 | 0.69322 | 0.0 | 85.98 Neigh | 0.025087 | 0.025087 | 0.025087 | 0.0 | 3.11 Comm | 0.019375 | 0.019375 | 0.019375 | 0.0 | 2.40 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.08 Other | | 0.06785 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 52 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 : 468676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468676 -396.00477 -396.00477 -72.543196 150.96023 -9.3876952 -359.20212 -396.00477 0 468700 -396.00574 -396.00574 -17.704588 -11.345544 -19.891761 -21.876459 -396.00574 0 468800 -396.00584 -396.00584 4.8554387 4.6688843 2.9096201 6.9878118 -396.00584 0 468900 -396.00584 -396.00584 2.4178174 3.8513392 3.1522199 0.24989324 -396.00584 0 469000 -396.00584 -396.00584 0.30580538 0.42091056 0.03912331 0.45738227 -396.00584 0 469100 -396.00584 -396.00584 -0.083435156 -0.063731244 -0.24475214 0.05817792 -396.00584 0 469200 -396.00584 -396.00584 -0.011803676 -0.0083036077 -0.014927231 -0.01218019 -396.00584 0 469300 -396.00584 -396.00584 -9.7898864e-05 0.00035367278 -0.00025161684 -0.00039575253 -396.00584 0 469400 -396.00584 -396.00584 -4.8137524e-06 -3.9807625e-07 -6.5422972e-07 -1.3388951e-05 -396.00584 0 469419 -396.00584 -396.00584 0.00011422047 0.0001296293 9.7637112e-05 0.00011539501 -396.00584 0 Loop time of 1.61513 on 1 procs for 743 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.004765636 -396.005844841 -396.005844841 Force two-norm initial, final = 0.357025 1.74785e-07 Force max component initial, final = 0.31391 1.13258e-07 Final line search alpha, max atom move = 1 1.13258e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3123 | 1.3123 | 1.3123 | 0.0 | 81.25 Neigh | 0.043619 | 0.043619 | 0.043619 | 0.0 | 2.70 Comm | 0.035748 | 0.035748 | 0.035748 | 0.0 | 2.21 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.05 Other | | 0.2225 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469419 -396.09335 -396.09335 -105.39662 200.18524 -21.846261 -494.52885 -396.09335 0 469500 -396.09511 -396.09511 -14.2693 -29.288537 -5.8719919 -7.6473701 -396.09511 0 469600 -396.09512 -396.09512 0.59813718 0.33879652 2.1623609 -0.70674585 -396.09512 0 469700 -396.09512 -396.09512 0.12161812 0.48558943 -0.20689259 0.086157509 -396.09512 0 469800 -396.09512 -396.09512 0.41591174 0.20666085 0.28976667 0.75130769 -396.09512 0 469900 -396.09512 -396.09512 -2.0170771e-05 0.00025049473 -2.249224e-05 -0.00028851481 -396.09512 0 470000 -396.09512 -396.09512 -0.00013281922 -0.0001638761 -0.00019853605 -3.6045506e-05 -396.09512 0 470100 -396.09512 -396.09512 2.2348984e-06 -5.3881028e-07 6.0399495e-07 6.6395106e-06 -396.09512 0 470200 -396.09512 -396.09512 -3.7507978e-08 8.0987541e-08 -1.1075143e-08 -1.8243633e-07 -396.09512 0 470278 -396.09512 -396.09512 1.9361204e-09 2.6946342e-09 2.8220673e-09 2.916596e-10 -396.09512 0 Loop time of 1.81227 on 1 procs for 859 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.093353537 -396.095119517 -396.095119517 Force two-norm initial, final = 0.485936 3.70234e-12 Force max component initial, final = 0.432106 2.46541e-12 Final line search alpha, max atom move = 1 2.46541e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5598 | 1.5598 | 1.5598 | 0.0 | 86.07 Neigh | 0.046987 | 0.046987 | 0.046987 | 0.0 | 2.59 Comm | 0.027583 | 0.027583 | 0.027583 | 0.0 | 1.52 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.06 Other | | 0.1767 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470278 -396.19604 -396.19604 -98.496446 321.09591 -49.116458 -567.46879 -396.19604 0 470300 -396.19805 -396.19805 -33.848272 -17.231619 -35.552139 -48.761057 -396.19805 0 470400 -396.19823 -396.19823 0.90930503 0.29529994 1.5732824 0.85933276 -396.19823 0 470500 -396.19823 -396.19823 0.21789803 0.29166581 0.27679127 0.085237019 -396.19823 0 470600 -396.19823 -396.19823 0.22509349 0.19969743 0.48351452 -0.0079314989 -396.19823 0 470700 -396.19823 -396.19823 -0.33290665 -0.29176019 -0.44658568 -0.26037407 -396.19823 0 470800 -396.19823 -396.19823 -0.00072530859 -0.00070848685 0.00026972606 -0.001737165 -396.19823 0 470900 -396.19823 -396.19823 -0.00015594748 -0.0001799844 -0.00010137667 -0.00018648136 -396.19823 0 471000 -396.19823 -396.19823 5.64884e-08 8.4097038e-08 1.7517956e-08 6.7850206e-08 -396.19823 0 471010 -396.19823 -396.19823 5.8215244e-08 6.4934816e-07 2.8810508e-07 -7.6280751e-07 -396.19823 0 Loop time of 0.937647 on 1 procs for 732 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 = -396.196042883 -396.198231652 -396.198231652 Force two-norm initial, final = 0.591317 9.24828e-10 Force max component initial, final = 0.495743 6.66504e-10 Final line search alpha, max atom move = 1 6.66504e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76735 | 0.76735 | 0.76735 | 0.0 | 81.84 Neigh | 0.030874 | 0.030874 | 0.030874 | 0.0 | 3.29 Comm | 0.035305 | 0.035305 | 0.035305 | 0.0 | 3.77 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.09 Other | | 0.1031 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471010 -396.30488 -396.30488 -92.922204 397.2705 -83.314051 -592.72306 -396.30488 0 471100 -396.30721 -396.30721 -5.5513521 -12.814213 4.4397667 -8.2796103 -396.30721 0 471200 -396.30723 -396.30723 -2.8810383 -6.6265825 -0.60697001 -1.4095623 -396.30723 0 471300 -396.30723 -396.30723 -0.68080101 -0.98043638 -0.35431252 -0.70765414 -396.30723 0 471400 -396.30723 -396.30723 -0.0018016645 0.01868392 -0.027161673 0.0030727598 -396.30723 0 471500 -396.30723 -396.30723 -1.7928989e-05 -0.00015679997 -1.1251233e-05 0.00011426424 -396.30723 0 471600 -396.30723 -396.30723 -8.2846531e-07 -2.0758797e-06 -1.1007329e-05 1.0597813e-05 -396.30723 0 471700 -396.30723 -396.30723 1.4165989e-08 1.4903336e-08 -1.8005616e-08 4.5600248e-08 -396.30723 0 471748 -396.30723 -396.30723 7.1051943e-08 1.540497e-08 7.9470025e-08 1.1828083e-07 -396.30723 0 Loop time of 1.59166 on 1 procs for 738 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.304883287 -396.307230429 -396.307230429 Force two-norm initial, final = 0.64803 1.25596e-10 Force max component initial, final = 0.517712 1.03332e-10 Final line search alpha, max atom move = 1 1.03332e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3438 | 1.3438 | 1.3438 | 0.0 | 84.43 Neigh | 0.075578 | 0.075578 | 0.075578 | 0.0 | 4.75 Comm | 0.052443 | 0.052443 | 0.052443 | 0.0 | 3.29 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.05 Other | | 0.1188 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471748 -396.41163 -396.41163 -57.447842 405.30284 -107.66753 -469.97883 -396.41163 0 471800 -396.41299 -396.41299 17.389012 34.429902 -8.010615 25.74775 -396.41299 0 471900 -396.41305 -396.41305 1.2779434 -3.0340615 -1.434273 8.3021646 -396.41305 0 472000 -396.41305 -396.41305 -0.30377161 0.77800698 -1.2452585 -0.44406335 -396.41305 0 472100 -396.41305 -396.41305 -0.053072003 -0.36885663 0.021114843 0.18852577 -396.41305 0 472200 -396.41305 -396.41305 -0.013349425 -0.020256383 -0.0043220095 -0.015469881 -396.41305 0 472232 -396.41305 -396.41305 -0.0041435609 0.00097378064 -0.00062888876 -0.012775575 -396.41305 0 Loop time of 0.613159 on 1 procs for 484 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 = -396.411627352 -396.413049993 -396.413049993 Force two-norm initial, final = 0.565858 1.87959e-05 Force max component initial, final = 0.410437 1.1159e-05 Final line search alpha, max atom move = 1 1.1159e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4788 | 0.4788 | 0.4788 | 0.0 | 78.09 Neigh | 0.026802 | 0.026802 | 0.026802 | 0.0 | 4.37 Comm | 0.029867 | 0.029867 | 0.029867 | 0.0 | 4.87 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.08 Other | | 0.0771 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 472232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472232 -396.50355 -396.50355 31.895564 411.98199 -91.865951 -224.42935 -396.50355 0 472300 -396.50389 -396.50389 -8.792047 -2.4184818 -12.938394 -11.019265 -396.50389 0 472400 -396.50389 -396.50389 0.52669025 0.10618685 0.30193245 1.1719514 -396.50389 0 472500 -396.50389 -396.50389 -0.036337067 -0.051167675 0.024021866 -0.081865392 -396.50389 0 472600 -396.50389 -396.50389 0.00037508773 -0.0017634359 -0.005026871 0.0079155701 -396.50389 0 472700 -396.50389 -396.50389 -5.7834504e-06 -7.8302793e-06 -5.757949e-06 -3.762123e-06 -396.50389 0 472800 -396.50389 -396.50389 1.3724618e-08 1.169108e-08 6.0454748e-09 2.3437299e-08 -396.50389 0 472842 -396.50389 -396.50389 -1.6980508e-08 9.1165152e-10 -1.5293383e-08 -3.6559791e-08 -396.50389 0 Loop time of 1.27045 on 1 procs for 610 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.503547071 -396.503887791 -396.503887791 Force two-norm initial, final = 0.421925 3.48388e-11 Force max component initial, final = 0.359757 3.19301e-11 Final line search alpha, max atom move = 1 3.19301e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1007 | 1.1007 | 1.1007 | 0.0 | 86.64 Neigh | 0.012901 | 0.012901 | 0.012901 | 0.0 | 1.02 Comm | 0.046306 | 0.046306 | 0.046306 | 0.0 | 3.64 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.06 Other | | 0.1097 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472842 -396.57302 -396.57302 45.913218 338.41496 -55.542197 -145.13311 -396.57302 0 472900 -396.57315 -396.57315 -0.92787658 -2.0338893 -1.9019793 1.1522389 -396.57315 0 473000 -396.57315 -396.57315 0.42067067 0.67048805 -0.61999083 1.2115148 -396.57315 0 473100 -396.57315 -396.57315 0.0056388533 0.066351598 -0.059096454 0.0096614156 -396.57315 0 473200 -396.57315 -396.57315 -0.021184102 -0.0092236527 -0.032396504 -0.02193215 -396.57315 0 473300 -396.57315 -396.57315 -2.2036983e-06 -2.2251561e-06 -2.2019413e-06 -2.1839975e-06 -396.57315 0 473400 -396.57315 -396.57315 -1.1084497e-08 -4.7391878e-08 2.7914767e-08 -1.3776379e-08 -396.57315 0 473408 -396.57315 -396.57315 -5.3608438e-09 -1.2838988e-08 -2.2019173e-09 -1.0416258e-09 -396.57315 0 Loop time of 1.03751 on 1 procs for 566 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.573023112 -396.573147625 -396.573147625 Force two-norm initial, final = 0.326415 1.25479e-11 Force max component initial, final = 0.295517 1.12091e-11 Final line search alpha, max atom move = 1 1.12091e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89861 | 0.89861 | 0.89861 | 0.0 | 86.61 Neigh | 0.012766 | 0.012766 | 0.012766 | 0.0 | 1.23 Comm | 0.018103 | 0.018103 | 0.018103 | 0.0 | 1.74 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.07 Other | | 0.1072 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 473408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473408 -396.62047 -396.62047 17.456612 216.41276 -12.427059 -151.61587 -396.62047 0 473500 -396.62057 -396.62057 0.31387016 0.29044565 0.4985553 0.15260953 -396.62057 0 473600 -396.62057 -396.62057 0.018676423 0.036774766 0.050249021 -0.030994518 -396.62057 0 473700 -396.62057 -396.62057 0.00018487841 0.0010870022 0.0010895938 -0.0016219607 -396.62057 0 473800 -396.62057 -396.62057 -4.5347781e-08 -2.6439642e-07 1.6339392e-07 -3.5040844e-08 -396.62057 0 473900 -396.62057 -396.62057 -1.3349177e-08 -2.2108577e-08 -8.8264961e-08 7.0326005e-08 -396.62057 0 473931 -396.62057 -396.62057 -8.37211e-08 -5.5359815e-08 -1.6021874e-07 -3.558474e-08 -396.62057 0 Loop time of 0.804884 on 1 procs for 523 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.620466445 -396.620568442 -396.620568442 Force two-norm initial, final = 0.232231 1.5211e-10 Force max component initial, final = 0.188984 1.39918e-10 Final line search alpha, max atom move = 1 1.39918e-10 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68796 | 0.68796 | 0.68796 | 0.0 | 85.47 Neigh | 0.021548 | 0.021548 | 0.021548 | 0.0 | 2.68 Comm | 0.032786 | 0.032786 | 0.032786 | 0.0 | 4.07 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.07 Other | | 0.06191 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473931 -396.64781 -396.64781 -2.5379256 87.582799 35.887659 -131.08424 -396.64781 0 474000 -396.64788 -396.64788 0.22608674 -0.15341189 1.254328 -0.42265591 -396.64788 0 474100 -396.64788 -396.64788 0.1207516 0.24692733 0.060443139 0.054884344 -396.64788 0 474200 -396.64788 -396.64788 0.064211875 0.082662365 0.048884458 0.061088803 -396.64788 0 474300 -396.64788 -396.64788 0.002280561 0.0048426983 -0.0033050637 0.0053040484 -396.64788 0 474400 -396.64788 -396.64788 5.1542017e-07 -8.2950235e-07 -2.0475594e-06 4.4233223e-06 -396.64788 0 474500 -396.64788 -396.64788 -8.1957372e-09 -3.1804296e-08 1.6797049e-08 -9.5799644e-09 -396.64788 0 474543 -396.64788 -396.64788 -5.6712033e-10 1.6764281e-09 3.0687387e-09 -6.4465278e-09 -396.64788 0 Loop time of 1.01857 on 1 procs for 612 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 = -396.647808986 -396.647882002 -396.647882002 Force two-norm initial, final = 0.14269 7.5666e-12 Force max component initial, final = 0.114469 5.62985e-12 Final line search alpha, max atom move = 1 5.62985e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88884 | 0.88884 | 0.88884 | 0.0 | 87.26 Neigh | 0.0070231 | 0.0070231 | 0.0070231 | 0.0 | 0.69 Comm | 0.018082 | 0.018082 | 0.018082 | 0.0 | 1.78 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.07 Other | | 0.1038 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 474543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474543 -396.65597 -396.65597 2.2547361 -27.226768 88.354126 -54.363149 -396.65597 0 474600 -396.65598 -396.65598 -2.9655022 -1.6455124 -9.2864528 2.0354584 -396.65598 0 474700 -396.65599 -396.65599 0.10975265 -0.058690488 0.34594723 0.0420012 -396.65599 0 474800 -396.65599 -396.65599 0.0024087213 -0.044102363 -0.0094645311 0.060793058 -396.65599 0 474900 -396.65599 -396.65599 -0.00095372131 -0.028639573 0.024788925 0.00098948421 -396.65599 0 474994 -396.65599 -396.65599 0.0017388805 -0.0085530632 0.00068349394 0.013086211 -396.65599 0 Loop time of 0.942691 on 1 procs for 451 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.655965202 -396.655985263 -396.655985263 Force two-norm initial, final = 0.0941848 1.40403e-05 Force max component initial, final = 0.0771535 1.14277e-05 Final line search alpha, max atom move = 1 1.14277e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81899 | 0.81899 | 0.81899 | 0.0 | 86.88 Neigh | 0.016608 | 0.016608 | 0.016608 | 0.0 | 1.76 Comm | 0.012845 | 0.012845 | 0.012845 | 0.0 | 1.36 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.05 Other | | 0.09366 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 474994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474994 -396.64428 -396.64428 13.347019 -135.50062 137.05744 38.484232 -396.64428 0 475000 -396.6443 -396.6443 -1.1761711 -1.2196359 -1.5211034 -0.78777409 -396.6443 0 475100 -396.6443 -396.6443 -1.5834649 -0.75027269 -2.4458854 -1.5542367 -396.6443 0 475200 -396.6443 -396.6443 -0.80225602 -2.0816641 -0.373203 0.048099068 -396.6443 0 475300 -396.6443 -396.6443 -0.25098323 -0.4311781 0.2292507 -0.5510223 -396.6443 0 475400 -396.6443 -396.6443 -0.01363142 -0.0017096912 -0.014189273 -0.024995294 -396.6443 0 475500 -396.6443 -396.6443 -6.1455905e-05 0.00072193946 -0.00041236763 -0.00049393955 -396.6443 0 475600 -396.6443 -396.6443 -6.5920434e-05 -7.4186429e-05 -5.3057675e-05 -7.0517197e-05 -396.6443 0 475700 -396.6443 -396.6443 -2.1468936e-05 -2.1582106e-05 -2.1440834e-05 -2.1383867e-05 -396.6443 0 475800 -396.6443 -396.6443 2.0966247e-08 -4.2958971e-08 9.9952581e-08 5.9051299e-09 -396.6443 0 475877 -396.6443 -396.6443 -8.2013107e-09 -1.1301075e-08 -4.3604856e-09 -8.942371e-09 -396.6443 0 Loop time of 1.57427 on 1 procs for 883 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.644280593 -396.644303609 -396.644303609 Force two-norm initial, final = 0.17182 2.35258e-11 Force max component initial, final = 0.119682 9.86964e-12 Final line search alpha, max atom move = 1 9.86964e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3552 | 1.3552 | 1.3552 | 0.0 | 86.08 Neigh | 0.014981 | 0.014981 | 0.014981 | 0.0 | 0.95 Comm | 0.028932 | 0.028932 | 0.028932 | 0.0 | 1.84 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.06 Other | | 0.1741 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 475877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475877 -396.61092 -396.61092 13.337624 -238.75572 171.34187 107.42672 -396.61092 0 475900 -396.61097 -396.61097 8.0059754 17.313484 8.5149883 -1.8105461 -396.61097 0 476000 -396.61098 -396.61098 -0.94666973 -0.89911989 -1.5583845 -0.38250478 -396.61098 0 476100 -396.61098 -396.61098 -0.15548856 -0.22911848 -0.058295564 -0.17905165 -396.61098 0 476200 -396.61098 -396.61098 -0.070521801 -0.17247886 0.14100744 -0.18009398 -396.61098 0 476300 -396.61098 -396.61098 -0.0089864898 -0.023177204 0.0016021386 -0.0053844038 -396.61098 0 476400 -396.61098 -396.61098 -3.8511363e-06 -2.0492622e-06 -2.6300824e-06 -6.8740645e-06 -396.61098 0 476498 -396.61098 -396.61098 -9.905957e-09 -1.433133e-08 -6.2330111e-09 -9.1535294e-09 -396.61098 0 Loop time of 1.24091 on 1 procs for 621 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 = -396.610917212 -396.610980796 -396.610980796 Force two-norm initial, final = 0.273648 1.85709e-11 Force max component initial, final = 0.20849 1.25172e-11 Final line search alpha, max atom move = 1 1.25172e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0853 | 1.0853 | 1.0853 | 0.0 | 87.46 Neigh | 0.003587 | 0.003587 | 0.003587 | 0.0 | 0.29 Comm | 0.044975 | 0.044975 | 0.044975 | 0.0 | 3.62 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.05 Other | | 0.1064 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476498 -396.55414 -396.55414 13.05676 -327.92537 185.54578 181.54987 -396.55414 0 476500 -396.55419 -396.55419 21.986625 21.706382 35.69828 8.5552123 -396.55419 0 476600 -396.55428 -396.55428 0.32418647 0.34476414 0.27297096 0.3548243 -396.55428 0 476700 -396.55428 -396.55428 0.051732275 0.029672161 0.49690209 -0.37137743 -396.55428 0 476761 -396.55428 -396.55428 -0.016634809 -0.057180582 0.22194877 -0.21467261 -396.55428 0 Loop time of 0.338871 on 1 procs for 263 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 = -396.554135401 -396.55427583 -396.55427583 Force two-norm initial, final = 0.366256 0.000291415 Force max component initial, final = 0.28636 0.000193786 Final line search alpha, max atom move = 1 0.000193786 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29388 | 0.29388 | 0.29388 | 0.0 | 86.72 Neigh | 0.014376 | 0.014376 | 0.014376 | 0.0 | 4.24 Comm | 0.0079148 | 0.0079148 | 0.0079148 | 0.0 | 2.34 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.08 Other | | 0.02236 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 476761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476761 -396.47561 -396.47561 40.795671 -381.17783 170.20703 333.35782 -396.47561 0 476800 -396.47606 -396.47606 -4.6704994 1.9039796 -7.5582828 -8.357195 -396.47606 0 476900 -396.47608 -396.47608 -0.56548643 -0.98196077 1.6145303 -2.3290288 -396.47608 0 477000 -396.47608 -396.47608 1.8288016 0.51748374 2.4343088 2.5346121 -396.47608 0 477100 -396.47608 -396.47608 -0.28052683 -0.45795226 -1.0133399 0.6297117 -396.47608 0 477200 -396.47608 -396.47608 -0.012818691 -0.036729205 -0.016846297 0.015119429 -396.47608 0 477300 -396.47608 -396.47608 -5.4580977e-06 6.6910831e-06 1.7795768e-05 -4.0861145e-05 -396.47608 0 477400 -396.47608 -396.47608 -3.6777771e-07 2.3092513e-06 -5.6290252e-06 2.2164407e-06 -396.47608 0 477500 -396.47608 -396.47608 9.4940302e-09 6.1762867e-08 9.9584641e-09 -4.323924e-08 -396.47608 0 477584 -396.47608 -396.47608 5.2512186e-10 2.22961e-09 2.55617e-09 -3.2104144e-09 -396.47608 0 Loop time of 1.10691 on 1 procs for 823 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.475606067 -396.476079824 -396.476079824 Force two-norm initial, final = 0.471297 4.44143e-12 Force max component initial, final = 0.332867 2.80314e-12 Final line search alpha, max atom move = 1 2.80314e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91822 | 0.91822 | 0.91822 | 0.0 | 82.95 Neigh | 0.042503 | 0.042503 | 0.042503 | 0.0 | 3.84 Comm | 0.022519 | 0.022519 | 0.022519 | 0.0 | 2.03 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.07 Other | | 0.1227 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477584 -396.38398 -396.38398 92.56601 -387.92308 112.72176 552.89934 -396.38398 0 477600 -396.38529 -396.38529 -20.036439 -24.447365 -11.997907 -23.664045 -396.38529 0 477700 -396.38547 -396.38547 0.77217022 0.56976365 1.3974981 0.34924896 -396.38547 0 477800 -396.38547 -396.38547 -0.16754457 0.099202513 -0.023164884 -0.57867134 -396.38547 0 477900 -396.38547 -396.38547 -0.063613075 -0.69241917 0.34752484 0.1540551 -396.38547 0 478000 -396.38547 -396.38547 -0.041030762 -0.03310541 -0.02579506 -0.064191817 -396.38547 0 478100 -396.38547 -396.38547 -0.00011250271 -7.4542651e-05 -0.0001473084 -0.00011565707 -396.38547 0 478200 -396.38547 -396.38547 -1.2529288e-08 -3.2130619e-08 2.3730579e-09 -7.830303e-09 -396.38547 0 478300 -396.38547 -396.38547 -4.2463575e-08 -3.4073905e-08 -4.9169847e-08 -4.4146973e-08 -396.38547 0 478322 -396.38547 -396.38547 5.1557707e-11 -4.8567811e-09 4.5593699e-09 4.5208428e-10 -396.38547 0 Loop time of 0.940005 on 1 procs for 738 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.383977694 -396.385470515 -396.385470515 Force two-norm initial, final = 0.611889 8.24644e-12 Force max component initial, final = 0.482843 4.24304e-12 Final line search alpha, max atom move = 1 4.24304e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81292 | 0.81292 | 0.81292 | 0.0 | 86.48 Neigh | 0.016189 | 0.016189 | 0.016189 | 0.0 | 1.72 Comm | 0.032364 | 0.032364 | 0.032364 | 0.0 | 3.44 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.08 Other | | 0.07763 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 478322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478322 -396.29158 -396.29158 87.60153 -378.88157 48.653908 593.03225 -396.29158 0 478400 -396.2934 -396.2934 -40.644073 -27.885912 -64.395839 -29.650468 -396.2934 0 478500 -396.29341 -396.29341 -1.2001824 -1.3264225 0.81367447 -3.0877992 -396.29341 0 478600 -396.29341 -396.29341 -0.15686703 0.045644189 1.3327006 -1.8489459 -396.29341 0 478700 -396.29341 -396.29341 0.00033004389 -0.19629434 0.29345219 -0.096167717 -396.29341 0 478800 -396.29341 -396.29341 0.0014146981 0.0012671428 0.00031718968 0.0026597619 -396.29341 0 478900 -396.29341 -396.29341 -0.0001012739 -0.00014789762 -0.00011508642 -4.0837667e-05 -396.29341 0 479000 -396.29341 -396.29341 -1.7795309e-09 -8.5301345e-08 2.6669786e-07 -1.8673511e-07 -396.29341 0 479025 -396.29341 -396.29341 1.2914485e-08 -1.8587746e-07 -3.5019426e-08 2.5964034e-07 -396.29341 0 Loop time of 0.883138 on 1 procs for 703 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.291582744 -396.293412371 -396.293412371 Force two-norm initial, final = 0.63356 2.8335e-10 Force max component initial, final = 0.517942 2.2672e-10 Final line search alpha, max atom move = 1 2.2672e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76026 | 0.76026 | 0.76026 | 0.0 | 86.09 Neigh | 0.025743 | 0.025743 | 0.025743 | 0.0 | 2.91 Comm | 0.036321 | 0.036321 | 0.036321 | 0.0 | 4.11 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.07 Other | | 0.06002 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479025 -396.20503 -396.20503 81.556625 -295.57991 24.064768 516.18502 -396.20503 0 479100 -396.20648 -396.20648 -1.3000879 -18.075477 8.5466603 5.6285529 -396.20648 0 479200 -396.2065 -396.2065 0.87506927 2.1747994 -0.60166186 1.0520703 -396.2065 0 479300 -396.2065 -396.2065 0.026979453 -0.042036405 0.072572557 0.050402207 -396.2065 0 479400 -396.2065 -396.2065 0.00074122453 0.006819271 -0.023242346 0.018646749 -396.2065 0 479500 -396.2065 -396.2065 -5.1506053e-06 -4.7730432e-06 -5.7269538e-06 -4.9518189e-06 -396.2065 0 479600 -396.2065 -396.2065 4.7947611e-08 2.3129482e-08 8.6643871e-08 3.4069481e-08 -396.2065 0 479622 -396.2065 -396.2065 1.4823584e-09 1.8710334e-09 1.165654e-09 1.4103879e-09 -396.2065 0 Loop time of 1.08279 on 1 procs for 597 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.205033998 -396.206498037 -396.206498037 Force two-norm initial, final = 0.537189 2.90531e-12 Force max component initial, final = 0.450871 1.63473e-12 Final line search alpha, max atom move = 1 1.63473e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91381 | 0.91381 | 0.91381 | 0.0 | 84.39 Neigh | 0.070048 | 0.070048 | 0.070048 | 0.0 | 6.47 Comm | 0.042737 | 0.042737 | 0.042737 | 0.0 | 3.95 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.05 Other | | 0.05551 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479622 -396.12938 -396.12938 82.266189 -211.15488 24.719325 433.23412 -396.12938 0 479700 -396.13044 -396.13044 -14.469556 -25.890424 -20.529909 3.0116636 -396.13044 0 479800 -396.13044 -396.13044 1.1720003 1.6547805 1.3015188 0.55970174 -396.13044 0 479900 -396.13044 -396.13044 0.4970164 0.60163387 0.14827148 0.74114384 -396.13044 0 480000 -396.13045 -396.13045 -0.015680273 0.095584464 -0.082339423 -0.06028586 -396.13045 0 480100 -396.13045 -396.13045 -0.063965646 -0.092017316 -0.12120919 0.021329572 -396.13045 0 480200 -396.13045 -396.13045 0.0093319599 0.012688891 0.0039186456 0.011388343 -396.13045 0 480300 -396.13045 -396.13045 -0.0031817738 0.001009752 -1.9997253e-05 -0.010535076 -396.13045 0 480400 -396.13045 -396.13045 -3.7612967e-07 -3.8040377e-07 -2.8056174e-07 -4.6742349e-07 -396.13045 0 480500 -396.13045 -396.13045 -1.8187207e-09 -7.624675e-08 -5.8468203e-09 7.6637408e-08 -396.13045 0 480600 -396.13045 -396.13045 1.3665399e-09 -7.4416672e-10 1.9032669e-09 2.9405194e-09 -396.13045 0 480613 -396.13045 -396.13045 -3.1168595e-10 -1.4304742e-09 -2.7781016e-10 7.7322648e-10 -396.13045 0 Loop time of 2.04066 on 1 procs for 991 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.1293753 -396.130445346 -396.130445346 Force two-norm initial, final = 0.437228 1.91484e-12 Force max component initial, final = 0.378452 1.24986e-12 Final line search alpha, max atom move = 1 1.24986e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8131 | 1.8131 | 1.8131 | 0.0 | 88.85 Neigh | 0.034186 | 0.034186 | 0.034186 | 0.0 | 1.68 Comm | 0.056323 | 0.056323 | 0.056323 | 0.0 | 2.76 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.05 Other | | 0.1358 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 480613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480613 -396.06823 -396.06823 32.75389 -249.17717 27.882766 319.55608 -396.06823 0 480700 -396.0688 -396.0688 -16.887872 -9.5078098 -35.548339 -5.6074671 -396.0688 0 480800 -396.06881 -396.06881 -1.7223491 -5.9195462 1.5005763 -0.74807739 -396.06881 0 480900 -396.06881 -396.06881 -1.2489398 1.3642599 -2.3338896 -2.7771898 -396.06881 0 481000 -396.06881 -396.06881 -0.0015049741 -0.056588887 -0.19593308 0.24800704 -396.06881 0 481100 -396.06881 -396.06881 -0.00085349511 -0.0012545675 -0.0020810533 0.00077513551 -396.06881 0 481200 -396.06881 -396.06881 -6.6690133e-06 -8.9617587e-06 -7.030232e-06 -4.0150492e-06 -396.06881 0 481279 -396.06881 -396.06881 2.8240737e-07 2.8943317e-07 3.0539373e-07 2.5239522e-07 -396.06881 0 Loop time of 1.37907 on 1 procs for 666 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.068227156 -396.068814699 -396.068814699 Force two-norm initial, final = 0.364735 7.73487e-10 Force max component initial, final = 0.279175 2.66808e-10 Final line search alpha, max atom move = 1 2.66808e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1253 | 1.1253 | 1.1253 | 0.0 | 81.60 Neigh | 0.088209 | 0.088209 | 0.088209 | 0.0 | 6.40 Comm | 0.019819 | 0.019819 | 0.019819 | 0.0 | 1.44 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.05 Other | | 0.1449 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481279 -396.02257 -396.02257 -18.149877 -288.14756 25.214188 208.48374 -396.02257 0 481300 -396.02279 -396.02279 -0.48240292 39.092825 -32.133017 -8.4070164 -396.02279 0 481400 -396.02281 -396.02281 -0.032801175 -0.010129155 -0.0024917308 -0.08578264 -396.02281 0 481500 -396.02281 -396.02281 -0.0072858265 -0.01199013 0.0059000397 -0.015767389 -396.02281 0 481539 -396.02281 -396.02281 -0.00094993669 -0.0017487142 -0.0006735737 -0.00042752218 -396.02281 0 Loop time of 0.5178 on 1 procs for 260 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.022569252 -396.022810927 -396.022810927 Force two-norm initial, final = 0.315562 1.96059e-06 Force max component initial, final = 0.251749 1.52808e-06 Final line search alpha, max atom move = 1 1.52808e-06 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42288 | 0.42288 | 0.42288 | 0.0 | 81.67 Neigh | 0.0081036 | 0.0081036 | 0.0081036 | 0.0 | 1.57 Comm | 0.0074897 | 0.0074897 | 0.0074897 | 0.0 | 1.45 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.05 Other | | 0.07899 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481539 -395.99449 -395.99449 -12.20973 -186.64823 16.283691 133.73535 -395.99449 0 481600 -395.99457 -395.99457 -3.7672684 2.0987436 -6.505257 -6.8952919 -395.99457 0 481700 -395.99457 -395.99457 0.0071125619 -0.0053615608 0.059138078 -0.032438832 -395.99457 0 481800 -395.99457 -395.99457 0.0014283233 0.0014879421 0.0007480947 0.0020489329 -395.99457 0 481884 -395.99457 -395.99457 0.0002822531 0.00016837865 0.00059639015 8.1990504e-05 -395.99457 0 Loop time of 0.704409 on 1 procs for 345 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 = -395.99449056 -395.994570435 -395.994570435 Force two-norm initial, final = 0.202772 8.37088e-07 Force max component initial, final = 0.163073 5.21046e-07 Final line search alpha, max atom move = 1 5.21046e-07 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60013 | 0.60013 | 0.60013 | 0.0 | 85.20 Neigh | 0.0076194 | 0.0076194 | 0.0076194 | 0.0 | 1.08 Comm | 0.026053 | 0.026053 | 0.026053 | 0.0 | 3.70 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.05 Other | | 0.0702 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481884 -395.98642 -395.98642 14.480212 -25.817457 1.0506715 68.20742 -395.98642 0 481900 -395.98643 -395.98643 -0.12334763 6.7925572 -5.2869695 -1.8756306 -395.98643 0 482000 -395.98643 -395.98643 0.015300633 0.10670924 0.070668896 -0.13147623 -395.98643 0 482100 -395.98643 -395.98643 0.00099003474 -0.0076437954 0.0088457845 0.0017681151 -395.98643 0 482118 -395.98643 -395.98643 0.005217057 0.0084012626 0.00053208553 0.0067178231 -395.98643 0 Loop time of 0.457941 on 1 procs for 234 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.986420157 -395.986431762 -395.986431762 Force two-norm initial, final = 0.0643008 9.44186e-06 Force max component initial, final = 0.0595924 7.34037e-06 Final line search alpha, max atom move = 1 7.34037e-06 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40051 | 0.40051 | 0.40051 | 0.0 | 87.46 Neigh | 0.014945 | 0.014945 | 0.014945 | 0.0 | 3.26 Comm | 0.022393 | 0.022393 | 0.022393 | 0.0 | 4.89 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.05 Other | | 0.01981 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482118 -395.99928 -395.99928 36.435799 131.4119 -12.999006 -9.1054976 -395.99928 0 482200 -395.99932 -395.99932 -0.11480185 0.076670134 -0.73237323 0.31129756 -395.99932 0 482300 -395.99932 -395.99932 -0.071152616 -0.036316723 -0.098664804 -0.078476323 -395.99932 0 482400 -395.99932 -395.99932 -0.0012373059 0.0062655528 -0.0059719477 -0.0040055228 -395.99932 0 482461 -395.99932 -395.99932 -1.6029936e-05 -7.9599563e-06 -0.00015308718 0.00011295733 -395.99932 0 Loop time of 0.671279 on 1 procs for 343 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.999284634 -395.999317328 -395.999317328 Force two-norm initial, final = 0.117771 1.70079e-07 Force max component initial, final = 0.114815 1.3376e-07 Final line search alpha, max atom move = 1 1.3376e-07 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58941 | 0.58941 | 0.58941 | 0.0 | 87.80 Neigh | 0.0016179 | 0.0016179 | 0.0016179 | 0.0 | 0.24 Comm | 0.0091844 | 0.0091844 | 0.0091844 | 0.0 | 1.37 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.05 Other | | 0.07063 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482461 -396.03252 -396.03252 25.510799 216.46913 -20.596268 -119.34047 -396.03252 0 482500 -396.03272 -396.03272 -0.83478722 0.041850873 -2.4751933 -0.071019278 -396.03272 0 482600 -396.03272 -396.03272 1.671255 1.2092823 2.0419858 1.7624968 -396.03272 0 482700 -396.03272 -396.03272 -0.0040381882 0.00043356652 0.02175866 -0.034306791 -396.03272 0 482800 -396.03272 -396.03272 0.0064893823 -0.0052557705 0.011809517 0.012914401 -396.03272 0 482900 -396.03272 -396.03272 4.4461591e-05 -0.00015919627 -0.00011707368 0.00040965472 -396.03272 0 483000 -396.03272 -396.03272 2.9794343e-06 5.4815453e-05 -7.3826916e-05 2.7949766e-05 -396.03272 0 483074 -396.03272 -396.03272 1.441905e-08 -1.6702153e-07 -5.2681808e-08 2.6296049e-07 -396.03272 0 Loop time of 1.17592 on 1 procs for 613 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.032521299 -396.032721481 -396.032721481 Force two-norm initial, final = 0.222294 4.42551e-10 Force max component initial, final = 0.189133 2.29771e-10 Final line search alpha, max atom move = 1 2.29771e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0454 | 1.0454 | 1.0454 | 0.0 | 88.90 Neigh | 0.0096836 | 0.0096836 | 0.0096836 | 0.0 | 0.82 Comm | 0.032389 | 0.032389 | 0.032389 | 0.0 | 2.75 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.05 Other | | 0.08775 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483074 -396.08567 -396.08567 -44.668311 167.96705 -23.808011 -278.16397 -396.08567 0 483100 -396.08629 -396.08629 -60.031029 -80.338671 -102.22984 2.4754236 -396.08629 0 483200 -396.08635 -396.08635 1.3134316 -2.9818255 5.8308026 1.0913178 -396.08635 0 483300 -396.08635 -396.08635 0.50804074 -0.40353108 1.2001269 0.72752636 -396.08635 0 483400 -396.08635 -396.08635 0.18074394 0.19481875 -0.14957617 0.49698923 -396.08635 0 483500 -396.08635 -396.08635 -0.12331713 -0.22724519 -0.47307993 0.33037373 -396.08635 0 483600 -396.08635 -396.08635 0.0074408813 0.011446404 0.0043130018 0.0065632386 -396.08635 0 483700 -396.08635 -396.08635 -1.868037e-05 -1.4638959e-05 -1.8471031e-05 -2.2931122e-05 -396.08635 0 483800 -396.08635 -396.08635 -1.9044886e-07 -8.1400157e-08 -4.1695581e-08 -4.4825085e-07 -396.08635 0 483877 -396.08635 -396.08635 -5.5847761e-09 -4.4752146e-09 -7.9724085e-09 -4.3067053e-09 -396.08635 0 Loop time of 1.47103 on 1 procs for 803 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.085666167 -396.086346107 -396.086346107 Force two-norm initial, final = 0.297534 1.04444e-11 Force max component initial, final = 0.243032 6.96482e-12 Final line search alpha, max atom move = 1 6.96482e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3031 | 1.3031 | 1.3031 | 0.0 | 88.59 Neigh | 0.045807 | 0.045807 | 0.045807 | 0.0 | 3.11 Comm | 0.023036 | 0.023036 | 0.023036 | 0.0 | 1.57 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.06 Other | | 0.09807 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 483877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483877 -396.15838 -396.15838 -89.468983 173.30875 -23.441847 -418.27385 -396.15838 0 483900 -396.15952 -396.15952 -39.820848 103.77292 -85.86367 -137.37179 -396.15952 0 484000 -396.15968 -396.15968 -2.5488554 -2.0853866 1.9864949 -7.5476745 -396.15968 0 484100 -396.15968 -396.15968 1.721258 0.072636513 0.34653223 4.7446052 -396.15968 0 484200 -396.15969 -396.15969 0.11888341 0.63156328 0.039496826 -0.31440987 -396.15969 0 484300 -396.15969 -396.15969 0.062347553 -0.004327359 0.072835051 0.11853497 -396.15969 0 484400 -396.15969 -396.15969 -0.00071298768 -4.8936297e-05 -0.00064967726 -0.0014403495 -396.15969 0 484500 -396.15969 -396.15969 9.6491826e-05 3.9252898e-05 6.6294471e-05 0.00018392811 -396.15969 0 484600 -396.15969 -396.15969 8.8045954e-07 1.5377477e-06 1.6420701e-06 -5.3843918e-07 -396.15969 0 484700 -396.15969 -396.15969 -4.1544885e-10 -5.2143286e-08 7.9260527e-08 -2.8363587e-08 -396.15969 0 484708 -396.15969 -396.15969 -6.9464719e-09 -6.7887774e-09 -4.9946704e-09 -9.0559678e-09 -396.15969 0 Loop time of 1.08003 on 1 procs for 831 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 = -396.158379129 -396.159685754 -396.159685754 Force two-norm initial, final = 0.413076 1.25749e-11 Force max component initial, final = 0.365407 7.91214e-12 Final line search alpha, max atom move = 1 7.91214e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93529 | 0.93529 | 0.93529 | 0.0 | 86.60 Neigh | 0.048959 | 0.048959 | 0.048959 | 0.0 | 4.53 Comm | 0.023388 | 0.023388 | 0.023388 | 0.0 | 2.17 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.08 Other | | 0.0714 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 57 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 : 484708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484708 -396.2468 -396.2468 -74.456026 299.41645 -28.208369 -494.57616 -396.2468 0 484800 -396.2485 -396.2485 -9.4154445 -6.6680663 -6.8762613 -14.702006 -396.2485 0 484900 -396.24851 -396.24851 0.70172702 0.92024945 -0.22490373 1.4098353 -396.24851 0 485000 -396.24851 -396.24851 0.52219199 0.12647191 1.2149733 0.22513076 -396.24851 0 485100 -396.24851 -396.24851 -0.0085258079 -0.052066253 0.064735639 -0.03824681 -396.24851 0 485200 -396.24851 -396.24851 0.013159141 0.054373366 -0.028257912 0.01336197 -396.24851 0 485300 -396.24851 -396.24851 0.0061340185 0.06502524 -0.012617653 -0.034005532 -396.24851 0 485400 -396.24851 -396.24851 0.0034854917 0.0048525784 0.002767133 0.0028367637 -396.24851 0 485500 -396.24851 -396.24851 -1.8917888e-06 -9.0163145e-06 1.5699646e-05 -1.2358698e-05 -396.24851 0 485570 -396.24851 -396.24851 -7.7678872e-08 -2.1569612e-07 -8.0512627e-08 6.3172131e-08 -396.24851 0 Loop time of 1.83651 on 1 procs for 862 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.246800144 -396.248509006 -396.248509006 Force two-norm initial, final = 0.522985 2.12578e-10 Force max component initial, final = 0.431993 1.88334e-10 Final line search alpha, max atom move = 1 1.88334e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5024 | 1.5024 | 1.5024 | 0.0 | 81.81 Neigh | 0.051292 | 0.051292 | 0.051292 | 0.0 | 2.79 Comm | 0.077484 | 0.077484 | 0.077484 | 0.0 | 4.22 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.05 Other | | 0.2042 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 64 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 : 485570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485570 -396.34395 -396.34395 -60.434861 404.55888 -59.750231 -526.11324 -396.34395 0 485600 -396.34569 -396.34569 -1.8073233 -0.5331164 0.89640912 -5.7852625 -396.34569 0 485700 -396.34582 -396.34582 -1.7512247 -4.443009 -2.4451184 1.6344533 -396.34582 0 485800 -396.34582 -396.34582 0.071163814 0.083170719 0.18329156 -0.052970838 -396.34582 0 485900 -396.34582 -396.34582 0.14413815 0.23146961 0.091886116 0.10905873 -396.34582 0 485921 -396.34582 -396.34582 -0.0018309648 -0.0013651284 -0.0070511572 0.002923391 -396.34582 0 Loop time of 0.746589 on 1 procs for 351 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.343945308 -396.345819694 -396.345819694 Force two-norm initial, final = 0.599143 8.68692e-06 Force max component initial, final = 0.459466 6.15767e-06 Final line search alpha, max atom move = 1 6.15767e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54274 | 0.54274 | 0.54274 | 0.0 | 72.70 Neigh | 0.048814 | 0.048814 | 0.048814 | 0.0 | 6.54 Comm | 0.035331 | 0.035331 | 0.035331 | 0.0 | 4.73 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.06 Other | | 0.1192 | | | 15.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485921 -396.4412 -396.4412 -30.272205 437.57001 -123.18923 -405.1974 -396.4412 0 486000 -396.44228 -396.44228 -1.0990396 -0.65258733 -1.6008392 -1.0436922 -396.44228 0 486100 -396.44229 -396.44229 -0.24530933 1.272231 -3.4133663 1.4052073 -396.44229 0 486200 -396.44229 -396.44229 0.10636741 -0.1565712 0.22179611 0.25387731 -396.44229 0 486300 -396.44229 -396.44229 0.04863827 0.044050253 0.04999585 0.051868706 -396.44229 0 486350 -396.44229 -396.44229 0.00056197343 0.0076892972 0.0032237754 -0.0092271523 -396.44229 0 Loop time of 0.690621 on 1 procs for 429 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 = -396.441195418 -396.442286574 -396.442286574 Force two-norm initial, final = 0.543772 1.08833e-05 Force max component initial, final = 0.382088 8.05861e-06 Final line search alpha, max atom move = 1 8.05861e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53104 | 0.53104 | 0.53104 | 0.0 | 76.89 Neigh | 0.066263 | 0.066263 | 0.066263 | 0.0 | 9.59 Comm | 0.030924 | 0.030924 | 0.030924 | 0.0 | 4.48 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.07 Other | | 0.06181 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486350 -396.52457 -396.52457 50.865063 461.18315 -157.74865 -150.83931 -396.52457 0 486400 -396.52478 -396.52478 -1.1977578 -3.06178 -2.3616712 1.8301777 -396.52478 0 486500 -396.52479 -396.52479 -0.23402698 -1.9393029 1.7219456 -0.4847237 -396.52479 0 486600 -396.52479 -396.52479 0.10967386 0.16408534 0.062510735 0.1024255 -396.52479 0 486700 -396.52479 -396.52479 4.1058093e-05 0.00066538624 -0.0018789812 0.0013367692 -396.52479 0 486800 -396.52479 -396.52479 1.9465998e-06 1.7087761e-05 -1.364085e-05 2.3928884e-06 -396.52479 0 486900 -396.52479 -396.52479 -5.0146513e-08 -7.3043284e-08 -2.0726944e-08 -5.6669312e-08 -396.52479 0 486904 -396.52479 -396.52479 -4.453278e-09 9.7491923e-09 -1.1829032e-08 -1.1279994e-08 -396.52479 0 Loop time of 1.12984 on 1 procs for 554 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.524565314 -396.524789156 -396.524789156 Force two-norm initial, final = 0.44768 2.34385e-11 Force max component initial, final = 0.402681 1.03307e-11 Final line search alpha, max atom move = 1 1.03307e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99055 | 0.99055 | 0.99055 | 0.0 | 87.67 Neigh | 0.016634 | 0.016634 | 0.016634 | 0.0 | 1.47 Comm | 0.027912 | 0.027912 | 0.027912 | 0.0 | 2.47 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.06 Other | | 0.09393 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 486904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486904 -396.58535 -396.58535 64.200566 397.80606 -152.66147 -52.542887 -396.58535 0 487000 -396.58543 -396.58543 -0.84642062 -0.9690861 -0.72610256 -0.84407321 -396.58543 0 487100 -396.58543 -396.58543 0.0014939712 0.0024516901 0.0019528253 7.7398217e-05 -396.58543 0 487200 -396.58543 -396.58543 7.3158369e-05 0.00018040151 1.1131776e-05 2.7941818e-05 -396.58543 0 487300 -396.58543 -396.58543 1.1024783e-08 5.9433548e-07 -4.8539722e-07 -7.5863917e-08 -396.58543 0 487358 -396.58543 -396.58543 2.1787364e-09 3.2994176e-10 -2.2849608e-09 8.4912283e-09 -396.58543 0 Loop time of 0.818308 on 1 procs for 454 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.585353537 -396.585426112 -396.585426112 Force two-norm initial, final = 0.375043 1.03572e-11 Force max component initial, final = 0.347352 7.415e-12 Final line search alpha, max atom move = 1 7.415e-12 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70454 | 0.70454 | 0.70454 | 0.0 | 86.10 Neigh | 0.007719 | 0.007719 | 0.007719 | 0.0 | 0.94 Comm | 0.026965 | 0.026965 | 0.026965 | 0.0 | 3.30 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.07 Other | | 0.07841 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487358 -396.62334 -396.62334 37.155929 288.03057 -123.27421 -53.288577 -396.62334 0 487400 -396.62338 -396.62338 3.2141144 4.7588575 1.2071658 3.67632 -396.62338 0 487500 -396.62338 -396.62338 -0.55976173 -1.6015962 0.85596996 -0.93365898 -396.62338 0 487600 -396.62338 -396.62338 -0.1232386 0.92253054 -0.29967664 -0.9925697 -396.62338 0 487700 -396.62338 -396.62338 0.37561807 0.33544766 0.25816868 0.53323787 -396.62338 0 487800 -396.62338 -396.62338 -0.00048569967 0.0005033464 -0.0017124101 -0.00024803532 -396.62338 0 487900 -396.62338 -396.62338 -1.9456154e-05 -7.8553449e-05 5.518393e-06 1.4666594e-05 -396.62338 0 487956 -396.62338 -396.62338 -3.1282104e-07 -2.6522863e-07 -5.1721559e-07 -1.560189e-07 -396.62338 0 Loop time of 0.850973 on 1 procs for 598 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.623339034 -396.623382381 -396.623382381 Force two-norm initial, final = 0.277601 5.96268e-10 Force max component initial, final = 0.251509 4.51702e-10 Final line search alpha, max atom move = 1 4.51702e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7197 | 0.7197 | 0.7197 | 0.0 | 84.57 Neigh | 0.0036519 | 0.0036519 | 0.0036519 | 0.0 | 0.43 Comm | 0.019742 | 0.019742 | 0.019742 | 0.0 | 2.32 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.08 Other | | 0.107 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487956 -396.64063 -396.64063 14.414232 167.61192 -78.916948 -45.452277 -396.64063 0 488000 -396.64065 -396.64065 -1.7598918 -0.43833531 -2.165427 -2.6759132 -396.64065 0 488100 -396.64065 -396.64065 0.067799675 0.34188841 0.086574354 -0.22506373 -396.64065 0 488200 -396.64065 -396.64065 0.0013241229 0.044272064 -0.036460272 -0.0038394241 -396.64065 0 488300 -396.64065 -396.64065 0.003584074 0.0019642023 0.0059679783 0.0028200416 -396.64065 0 488400 -396.64065 -396.64065 -5.8114091e-07 -6.1311088e-07 -5.6961178e-07 -5.6070008e-07 -396.64065 0 488500 -396.64065 -396.64065 -3.8180489e-10 1.4049017e-09 -5.4328563e-10 -2.0070307e-09 -396.64065 0 488590 -396.64065 -396.64065 -7.7235904e-10 -3.6325328e-09 2.6011192e-09 -1.2856635e-09 -396.64065 0 Loop time of 1.05264 on 1 procs for 634 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 = -396.640632847 -396.640652086 -396.640652086 Force two-norm initial, final = 0.166664 5.20356e-12 Force max component initial, final = 0.146362 3.17162e-12 Final line search alpha, max atom move = 1 3.17162e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90558 | 0.90558 | 0.90558 | 0.0 | 86.03 Neigh | 0.0015602 | 0.0015602 | 0.0015602 | 0.0 | 0.15 Comm | 0.02002 | 0.02002 | 0.02002 | 0.0 | 1.90 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.07 Other | | 0.1246 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 488590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488590 -396.63875 -396.63875 14.996407 52.76663 -25.818589 18.041181 -396.63875 0 488600 -396.63875 -396.63875 6.6121173 0.96531548 13.968252 4.9027844 -396.63875 0 488700 -396.63876 -396.63876 0.70626167 0.028441634 1.9872882 0.10305518 -396.63876 0 488800 -396.63876 -396.63876 0.062729274 1.8509681 -0.95362615 -0.70915409 -396.63876 0 488900 -396.63876 -396.63876 0.42987832 0.30694655 0.53727016 0.44541827 -396.63876 0 489000 -396.63876 -396.63876 0.0092269589 0.035266939 0.023278898 -0.03086496 -396.63876 0 489091 -396.63876 -396.63876 0.029855136 0.047558514 -0.0072744035 0.049281297 -396.63876 0 Loop time of 0.790871 on 1 procs for 501 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.638746278 -396.638755895 -396.638755895 Force two-norm initial, final = 0.0544031 6.87498e-05 Force max component initial, final = 0.046077 4.30337e-05 Final line search alpha, max atom move = 1 4.30337e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69579 | 0.69579 | 0.69579 | 0.0 | 87.98 Neigh | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.10 Comm | 0.029264 | 0.029264 | 0.029264 | 0.0 | 3.70 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.06 Other | | 0.06444 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 489091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489091 -396.61766 -396.61766 20.790663 -62.158299 26.052975 98.477313 -396.61766 0 489100 -396.6177 -396.6177 -35.254863 -55.655928 -4.5667773 -45.541883 -396.6177 0 489200 -396.61771 -396.61771 -1.8741588 0.42729714 -3.5411178 -2.5086558 -396.61771 0 489300 -396.61771 -396.61771 -0.66605423 -1.6071025 0.47250137 -0.86356155 -396.61771 0 489400 -396.61771 -396.61771 -0.8938322 -0.53334767 -1.9125674 -0.23558156 -396.61771 0 489500 -396.61771 -396.61771 -0.6994924 -0.78869021 -0.4746316 -0.83515539 -396.61771 0 489600 -396.61771 -396.61771 -0.00068957749 -0.00095776922 -0.00048843604 -0.00062252721 -396.61771 0 489700 -396.61771 -396.61771 1.7070975e-06 -2.6243695e-05 1.7943977e-05 1.3421011e-05 -396.61771 0 489800 -396.61771 -396.61771 1.3545367e-08 2.2351939e-08 8.0905149e-09 1.0193646e-08 -396.61771 0 489900 -396.61771 -396.61771 7.880572e-10 4.5777877e-09 -1.0565532e-09 -1.1570629e-09 -396.61771 0 489963 -396.61771 -396.61771 1.9794324e-10 -4.455983e-10 2.8401032e-10 7.5541769e-10 -396.61771 0 Loop time of 0.953855 on 1 procs for 872 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 = -396.617663395 -396.617712546 -396.617712546 Force two-norm initial, final = 0.10623 1.71168e-12 Force max component initial, final = 0.0859938 6.59634e-13 Final line search alpha, max atom move = 1 6.59634e-13 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84909 | 0.84909 | 0.84909 | 0.0 | 89.02 Neigh | 0.0058587 | 0.0058587 | 0.0058587 | 0.0 | 0.61 Comm | 0.023355 | 0.023355 | 0.023355 | 0.0 | 2.45 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.09 Other | | 0.07453 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 489963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489963 -396.57604 -396.57604 15.767192 -179.96028 70.226568 157.03528 -396.57604 0 490000 -396.57613 -396.57613 -3.0951466 -5.4023256 -1.0512526 -2.8318615 -396.57613 0 490100 -396.57614 -396.57614 -0.16088428 0.16576338 0.38995478 -1.038371 -396.57614 0 490200 -396.57614 -396.57614 -0.014189306 0.045529106 -0.28887271 0.20077569 -396.57614 0 490300 -396.57614 -396.57614 0.0042545424 -0.020149234 0.030518975 0.0023938867 -396.57614 0 490400 -396.57614 -396.57614 0.00015422856 0.00011657813 0.00019429359 0.00015181397 -396.57614 0 490500 -396.57614 -396.57614 1.4991938e-07 -1.9274546e-08 7.7182844e-08 3.9184985e-07 -396.57614 0 490524 -396.57614 -396.57614 -6.1142968e-09 -5.2372054e-09 -3.8294849e-09 -9.2762002e-09 -396.57614 0 Loop time of 0.527809 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 = -396.576037754 -396.576136911 -396.576136911 Force two-norm initial, final = 0.219169 1.34073e-11 Force max component initial, final = 0.157152 8.09993e-12 Final line search alpha, max atom move = 1 8.09993e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45785 | 0.45785 | 0.45785 | 0.0 | 86.75 Neigh | 0.0063863 | 0.0063863 | 0.0063863 | 0.0 | 1.21 Comm | 0.015118 | 0.015118 | 0.015118 | 0.0 | 2.86 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.10 Other | | 0.04782 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 490524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490524 -396.51218 -396.51218 17.067708 -279.42537 105.4296 225.1989 -396.51218 0 490600 -396.51237 -396.51237 -5.853106 -6.5765503 6.482914 -17.465682 -396.51237 0 490700 -396.51237 -396.51237 0.9983356 1.3882444 0.47066022 1.1361022 -396.51237 0 490800 -396.51237 -396.51237 0.064416299 0.03517788 -0.090935809 0.24900683 -396.51237 0 490900 -396.51237 -396.51237 0.00032691753 0.0074930411 0.010396215 -0.016908504 -396.51237 0 491000 -396.51237 -396.51237 1.4721219e-05 2.8963301e-06 -2.4289024e-05 6.5556351e-05 -396.51237 0 491100 -396.51237 -396.51237 -2.7471822e-08 -1.1969582e-07 -2.6846623e-08 6.4126976e-08 -396.51237 0 491113 -396.51237 -396.51237 1.533503e-07 5.7553604e-07 -5.1769388e-08 -6.3715762e-08 -396.51237 0 Loop time of 0.559372 on 1 procs for 589 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.512176988 -396.512373988 -396.512373988 Force two-norm initial, final = 0.329189 5.11053e-10 Force max component initial, final = 0.244015 5.02721e-10 Final line search alpha, max atom move = 1 5.02721e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48299 | 0.48299 | 0.48299 | 0.0 | 86.34 Neigh | 0.0097513 | 0.0097513 | 0.0097513 | 0.0 | 1.74 Comm | 0.01599 | 0.01599 | 0.01599 | 0.0 | 2.86 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.10 Other | | 0.04996 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 491113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491113 -396.42707 -396.42707 55.769632 -335.34592 128.65352 374.00129 -396.42707 0 491200 -396.42768 -396.42768 3.3454296 5.4051435 2.3335558 2.2975895 -396.42768 0 491300 -396.42769 -396.42769 1.4927707 1.94909 1.568492 0.96073017 -396.42769 0 491400 -396.42769 -396.42769 1.0982546 1.2074685 2.6187733 -0.53147797 -396.42769 0 491500 -396.42769 -396.42769 -0.82403207 -1.0548261 -1.0564817 -0.36078845 -396.42769 0 491600 -396.42769 -396.42769 -0.0015377817 -0.0017742994 -0.0029924835 0.00015343774 -396.42769 0 491700 -396.42769 -396.42769 -9.6931597e-05 -0.0001167391 -9.2558046e-05 -8.1497639e-05 -396.42769 0 491800 -396.42769 -396.42769 -7.759114e-06 -6.7259892e-06 -6.62573e-06 -9.9256227e-06 -396.42769 0 491881 -396.42769 -396.42769 -2.3617086e-10 2.0920523e-08 -1.2087042e-08 -9.5419937e-09 -396.42769 0 Loop time of 1.09488 on 1 procs for 768 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.427068205 -396.427686898 -396.427686898 Force two-norm initial, final = 0.460214 3.56872e-11 Force max component initial, final = 0.326612 1.82756e-11 Final line search alpha, max atom move = 1 1.82756e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92655 | 0.92655 | 0.92655 | 0.0 | 84.63 Neigh | 0.013729 | 0.013729 | 0.013729 | 0.0 | 1.25 Comm | 0.050858 | 0.050858 | 0.050858 | 0.0 | 4.65 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.07 Other | | 0.1028 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 491881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491881 -396.36934 -396.36934 33.896615 36.209822 -261.72943 327.20945 -396.36934 0 491900 -396.36977 -396.36977 13.621953 55.093885 -1.7391651 -12.48886 -396.36977 0 492000 -396.36985 -396.36985 0.29113433 1.2174279 0.65991068 -1.0039356 -396.36985 0 492100 -396.36985 -396.36985 -0.56045156 -0.74266044 -1.1638393 0.22514503 -396.36985 0 492200 -396.36985 -396.36985 0.34025998 0.13979447 0.11380903 0.76717643 -396.36985 0 492300 -396.36985 -396.36985 0.030805184 -0.13564198 0.20148028 0.026577256 -396.36985 0 492400 -396.36985 -396.36985 -7.1524897e-06 -0.00088980408 -0.00055462196 0.0014229686 -396.36985 0 492500 -396.36985 -396.36985 0.00026486171 9.9419059e-06 0.00069807581 8.6567415e-05 -396.36985 0 492600 -396.36985 -396.36985 6.3757109e-06 -6.0644121e-05 7.3348748e-05 6.422506e-06 -396.36985 0 492700 -396.36985 -396.36985 4.9435616e-08 7.8694177e-08 -2.4999119e-08 9.4611791e-08 -396.36985 0 492729 -396.36985 -396.36985 2.7249162e-09 5.8576751e-09 -3.092857e-09 5.4099305e-09 -396.36985 0 Loop time of 1.02788 on 1 procs for 848 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.369344742 -396.369846088 -396.369846088 Force two-norm initial, final = 0.375257 8.64117e-12 Force max component initial, final = 0.285765 5.11575e-12 Final line search alpha, max atom move = 1 5.11575e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89388 | 0.89388 | 0.89388 | 0.0 | 86.96 Neigh | 0.02345 | 0.02345 | 0.02345 | 0.0 | 2.28 Comm | 0.039664 | 0.039664 | 0.039664 | 0.0 | 3.86 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.08 Other | | 0.06992 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 53 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 : 492729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492729 -396.26242 -396.26242 123.98773 -356.91619 89.874258 639.00512 -396.26242 0 492800 -396.26467 -396.26467 49.214615 38.837383 92.306237 16.500223 -396.26467 0 492900 -396.26469 -396.26469 1.4879596 3.0752779 0.26365846 1.1249424 -396.26469 0 492940 -396.26469 -396.26469 0.085585147 0.091655473 0.044908591 0.12019138 -396.26469 0 Loop time of 0.4839 on 1 procs for 211 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.262418134 -396.264685242 -396.264685242 Force two-norm initial, final = 0.665613 0.000192919 Force max component initial, final = 0.55809 0.000104953 Final line search alpha, max atom move = 1 0.000104953 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4009 | 0.4009 | 0.4009 | 0.0 | 82.85 Neigh | 0.056653 | 0.056653 | 0.056653 | 0.0 | 11.71 Comm | 0.0075357 | 0.0075357 | 0.0075357 | 0.0 | 1.56 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.04 Other | | 0.01856 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492940 -396.15528 -396.15528 106.4025 -372.67994 76.151811 615.73563 -396.15528 0 493000 -396.15752 -396.15752 -0.10987883 7.5096355 0.4859735 -8.3252455 -396.15752 0 493100 -396.15756 -396.15756 0.065313389 0.045525032 0.073450446 0.076964689 -396.15756 0 493200 -396.15756 -396.15756 -0.069910368 -0.20313695 -0.086282067 0.079687909 -396.15756 0 493300 -396.15756 -396.15756 3.5750883e-05 3.7571465e-05 3.2558272e-05 3.7122912e-05 -396.15756 0 493400 -396.15756 -396.15756 9.0190785e-08 7.3722113e-08 2.6973597e-07 -7.2885732e-08 -396.15756 0 493476 -396.15756 -396.15756 3.6314277e-10 -1.597702e-09 1.1836442e-09 1.5034861e-09 -396.15756 0 Loop time of 1.01842 on 1 procs for 536 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.155279592 -396.157557689 -396.157557689 Force two-norm initial, final = 0.654874 2.34865e-12 Force max component initial, final = 0.537838 1.39613e-12 Final line search alpha, max atom move = 1 1.39613e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85128 | 0.85128 | 0.85128 | 0.0 | 83.59 Neigh | 0.035012 | 0.035012 | 0.035012 | 0.0 | 3.44 Comm | 0.031828 | 0.031828 | 0.031828 | 0.0 | 3.13 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.05 Other | | 0.09966 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493476 -396.05257 -396.05257 105.13826 -305.15055 65.715064 554.85026 -396.05257 0 493500 -396.05439 -396.05439 -12.845606 -30.536148 -5.3466062 -2.6540644 -396.05439 0 493600 -396.05453 -396.05453 -0.21286608 1.5657907 -3.4093208 1.2049319 -396.05453 0 493700 -396.05453 -396.05453 -0.42797587 -0.47289802 -0.95257565 0.14154605 -396.05453 0 493800 -396.05453 -396.05453 0.016693311 -0.069035333 -0.1371164 0.25623167 -396.05453 0 493900 -396.05453 -396.05453 -0.0014796872 -0.0020155614 -0.00094563365 -0.0014778667 -396.05453 0 494000 -396.05453 -396.05453 -6.1953209e-07 -5.2295749e-07 -7.3324257e-07 -6.0239619e-07 -396.05453 0 494100 -396.05453 -396.05453 -3.7411859e-08 6.5264319e-10 -7.216388e-08 -4.0724342e-08 -396.05453 0 494117 -396.05453 -396.05453 -2.8845028e-09 -2.7850938e-09 -4.389162e-09 -1.4792526e-09 -396.05453 0 Loop time of 0.667946 on 1 procs for 641 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.052570186 -396.054529699 -396.054529699 Force two-norm initial, final = 0.578252 7.31824e-12 Force max component initial, final = 0.484716 3.83459e-12 Final line search alpha, max atom move = 1 3.83459e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55869 | 0.55869 | 0.55869 | 0.0 | 83.64 Neigh | 0.034653 | 0.034653 | 0.034653 | 0.0 | 5.19 Comm | 0.019749 | 0.019749 | 0.019749 | 0.0 | 2.96 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.09 Other | | 0.05408 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494117 -395.96093 -395.96093 104.55634 -224.6598 48.291623 490.03721 -395.96093 0 494200 -395.96248 -395.96248 2.4225199 -4.5394164 24.060527 -12.253551 -395.96248 0 494300 -395.96248 -395.96248 -0.056366958 -0.3012799 0.017702498 0.11447653 -395.96248 0 494400 -395.96248 -395.96248 -0.0024919881 -0.01276378 -0.0016540666 0.0069418823 -395.96248 0 494500 -395.96248 -395.96248 1.0615169e-06 3.9831423e-05 -3.8868191e-05 2.2213186e-06 -395.96248 0 494600 -395.96248 -395.96248 -2.1289781e-09 -9.5615169e-09 -2.3074201e-09 5.4820027e-09 -395.96248 0 494700 -395.96248 -395.96248 4.5065091e-09 3.8223859e-09 5.6690214e-09 4.0281201e-09 -395.96248 0 494709 -395.96248 -395.96248 -4.8913044e-09 -6.1372423e-09 -3.4237521e-09 -5.1129188e-09 -395.96248 0 Loop time of 0.945836 on 1 procs for 592 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 = -395.960932232 -395.962482857 -395.962482857 Force two-norm initial, final = 0.492788 9.72214e-12 Force max component initial, final = 0.428154 5.36372e-12 Final line search alpha, max atom move = 1 5.36372e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76977 | 0.76977 | 0.76977 | 0.0 | 81.39 Neigh | 0.082139 | 0.082139 | 0.082139 | 0.0 | 8.68 Comm | 0.01747 | 0.01747 | 0.01747 | 0.0 | 1.85 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.07 Other | | 0.07572 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494709 -395.88576 -395.88576 73.11065 -221.6746 37.329492 403.67705 -395.88576 0 494800 -395.88677 -395.88677 -2.4977211 -7.3320249 -2.1553614 1.994223 -395.88677 0 494900 -395.88677 -395.88677 -0.60791335 -0.75785584 -0.39664563 -0.66923858 -395.88677 0 495000 -395.88677 -395.88677 0.37672128 0.49966034 0.41995474 0.21054876 -395.88677 0 495100 -395.88677 -395.88677 0.020725814 0.04187966 -0.0022940397 0.022591823 -395.88677 0 495200 -395.88677 -395.88677 -2.5064662e-08 3.1342293e-05 -2.9806567e-05 -1.6109199e-06 -395.88677 0 495300 -395.88677 -395.88677 2.5887876e-08 -1.3377227e-08 4.3399546e-09 8.6700901e-08 -395.88677 0 495392 -395.88677 -395.88677 -5.1623853e-09 -3.3102557e-08 1.1264285e-08 6.351116e-09 -395.88677 0 Loop time of 0.776738 on 1 procs for 683 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.885759294 -395.886771486 -395.886771486 Force two-norm initial, final = 0.418058 3.19032e-11 Force max component initial, final = 0.35275 2.89336e-11 Final line search alpha, max atom move = 1 2.89336e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62826 | 0.62826 | 0.62826 | 0.0 | 80.88 Neigh | 0.019326 | 0.019326 | 0.019326 | 0.0 | 2.49 Comm | 0.018986 | 0.018986 | 0.018986 | 0.0 | 2.44 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.09 Other | | 0.1093 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 495392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495392 -395.8288 -395.8288 7.2928684 -304.57165 32.576309 293.87395 -395.8288 0 495400 -395.82915 -395.82915 4.1899405 -27.666236 -6.1144153 46.350473 -395.82915 0 495500 -395.82928 -395.82928 -5.886231 -4.2792758 -1.6244276 -11.75499 -395.82928 0 495600 -395.82929 -395.82929 -3.0981235 -8.4570606 -1.1719932 0.33468332 -395.82929 0 495700 -395.82929 -395.82929 -1.1604898 -2.9110236 -2.7916836 2.2212378 -395.82929 0 495800 -395.82929 -395.82929 0.28520278 -0.0075907767 0.71950241 0.1436967 -395.82929 0 495900 -395.82929 -395.82929 0.028090451 0.31126983 -0.12016563 -0.10683285 -395.82929 0 496000 -395.82929 -395.82929 -0.0049449864 -0.11129512 0.11132294 -0.014862775 -395.82929 0 496100 -395.82929 -395.82929 -0.030134671 -0.044293626 -0.014334249 -0.031776139 -395.82929 0 496200 -395.82929 -395.82929 7.2372393e-05 0.00016475766 0.00010455884 -5.2199327e-05 -395.82929 0 496277 -395.82929 -395.82929 2.683862e-08 5.8003648e-07 -5.0396681e-08 -4.4912394e-07 -395.82929 0 Loop time of 1.74046 on 1 procs for 885 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.828802004 -395.829289938 -395.829289938 Force two-norm initial, final = 0.377491 8.0694e-10 Force max component initial, final = 0.266179 5.07039e-10 Final line search alpha, max atom move = 1 5.07039e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5217 | 1.5217 | 1.5217 | 0.0 | 87.43 Neigh | 0.031049 | 0.031049 | 0.031049 | 0.0 | 1.78 Comm | 0.05564 | 0.05564 | 0.05564 | 0.0 | 3.20 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.05 Other | | 0.131 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496277 -395.79102 -395.79102 -3.3202954 -254.45757 29.039586 215.4571 -395.79102 0 496300 -395.7912 -395.7912 -29.417578 -12.866441 18.878488 -94.26478 -395.7912 0 496400 -395.79123 -395.79123 0.88137986 0.73414867 0.76010069 1.1498902 -395.79123 0 496500 -395.79123 -395.79123 -0.16252933 -0.26209084 -0.070348845 -0.15514831 -395.79123 0 496600 -395.79123 -395.79123 -0.00059753299 0.00056350494 -0.0029770919 0.00062098795 -395.79123 0 496700 -395.79123 -395.79123 -3.1081397e-07 1.4450309e-06 2.0566826e-06 -4.4341554e-06 -395.79123 0 496800 -395.79123 -395.79123 -2.6071372e-08 -4.1121886e-09 -5.3077352e-08 -2.1024576e-08 -395.79123 0 496831 -395.79123 -395.79123 -2.3096359e-09 -2.951326e-09 -1.7589802e-09 -2.2186014e-09 -395.79123 0 Loop time of 0.976114 on 1 procs for 554 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.791016752 -395.791229317 -395.791229317 Force two-norm initial, final = 0.295315 4.90964e-12 Force max component initial, final = 0.222394 2.57992e-12 Final line search alpha, max atom move = 1 2.57992e-12 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76287 | 0.76287 | 0.76287 | 0.0 | 78.15 Neigh | 0.056961 | 0.056961 | 0.056961 | 0.0 | 5.84 Comm | 0.038513 | 0.038513 | 0.038513 | 0.0 | 3.95 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.06 Other | | 0.1171 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 496831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496831 -395.77482 -395.77482 29.063802 -90.57179 22.180644 155.58255 -395.77482 0 496900 -395.7749 -395.7749 -1.6578113 -1.8952136 8.5359892 -11.614209 -395.7749 0 497000 -395.7749 -395.7749 0.90383011 1.4759595 1.834204 -0.59867321 -395.7749 0 497100 -395.7749 -395.7749 0.34998959 0.37946374 0.8658575 -0.19535246 -395.7749 0 497200 -395.7749 -395.7749 -1.4348674 -1.307359 -1.6053161 -1.3919271 -395.7749 0 497300 -395.7749 -395.7749 0.0037850653 -0.0023939553 0.005951506 0.0077976451 -395.7749 0 497400 -395.7749 -395.7749 3.5918968e-05 9.0438884e-05 0.00034767809 -0.00033036007 -395.7749 0 497428 -395.7749 -395.7749 9.1195413e-05 0.0001172805 0.00015830236 -1.9966164e-06 -395.7749 0 Loop time of 1.22768 on 1 procs for 597 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.774822903 -395.774896926 -395.774896926 Force two-norm initial, final = 0.1598 1.73878e-07 Force max component initial, final = 0.135983 1.38364e-07 Final line search alpha, max atom move = 1 1.38364e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0975 | 1.0975 | 1.0975 | 0.0 | 89.39 Neigh | 0.02777 | 0.02777 | 0.02777 | 0.0 | 2.26 Comm | 0.032712 | 0.032712 | 0.032712 | 0.0 | 2.66 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.05 Other | | 0.06896 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 497428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497428 -395.78172 -395.78172 63.999761 95.719452 12.603717 83.676114 -395.78172 0 497500 -395.78173 -395.78173 -4.5125356 -3.1057931 -8.3124194 -2.1193943 -395.78173 0 497600 -395.78173 -395.78173 -0.75785453 -0.22682958 -1.1266969 -0.92003712 -395.78173 0 497700 -395.78173 -395.78173 -1.1980256 -2.2646996 -0.52608995 -0.80328726 -395.78173 0 497800 -395.78174 -395.78174 -0.0022944911 0.095095568 0.079442309 -0.18142135 -395.78174 0 497900 -395.78174 -395.78174 -0.013217802 -0.022700671 -0.045105958 0.028153222 -395.78174 0 498000 -395.78174 -395.78174 0.0016454006 0.00010017293 0.0025497002 0.0022863286 -395.78174 0 498100 -395.78174 -395.78174 1.4405014e-06 1.569258e-05 9.0741986e-06 -2.0445274e-05 -395.78174 0 498200 -395.78174 -395.78174 2.0818096e-08 4.7152024e-08 9.103106e-09 6.1991577e-09 -395.78174 0 498299 -395.78174 -395.78174 2.8198746e-09 3.1770525e-09 -4.1636284e-10 5.698934e-09 -395.78174 0 Loop time of 1.78918 on 1 procs for 871 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.781715977 -395.781735441 -395.781735441 Force two-norm initial, final = 0.112389 7.58956e-12 Force max component initial, final = 0.0836645 4.9813e-12 Final line search alpha, max atom move = 1 4.9813e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5141 | 1.5141 | 1.5141 | 0.0 | 84.63 Neigh | 0.014329 | 0.014329 | 0.014329 | 0.0 | 0.80 Comm | 0.025271 | 0.025271 | 0.025271 | 0.0 | 1.41 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.05 Other | | 0.2343 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498299 -395.81137 -395.81137 71.084708 233.75972 3.2353458 -23.740942 -395.81137 0 498300 -395.81138 -395.81138 -76.214061 -23.520427 -112.3583 -92.763457 -395.81138 0 498400 -395.81146 -395.81146 0.39250817 0.52350264 0.74497697 -0.090955109 -395.81146 0 498500 -395.81146 -395.81146 -0.025225011 0.070934755 -0.10419848 -0.042411307 -395.81146 0 498600 -395.81146 -395.81146 -0.0085350224 -0.0045264052 -0.0019815933 -0.019097069 -395.81146 0 498700 -395.81146 -395.81146 1.1670678e-06 6.775124e-05 -4.9756793e-05 -1.4493243e-05 -395.81146 0 498800 -395.81146 -395.81146 -2.2966738e-08 -2.535582e-08 -1.1047099e-08 -3.2497295e-08 -395.81146 0 498900 -395.81146 -395.81146 -2.5266906e-08 -3.6101816e-08 -1.9615815e-08 -2.0083086e-08 -395.81146 0 499000 -395.81146 -395.81146 -9.5534419e-09 -9.6777433e-09 -6.8708715e-09 -1.2111711e-08 -395.81146 0 499026 -395.81146 -395.81146 -5.8448238e-08 -5.7596309e-08 -4.117877e-08 -7.6569635e-08 -395.81146 0 Loop time of 1.50617 on 1 procs for 727 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.811371608 -395.811457602 -395.811457602 Force two-norm initial, final = 0.208135 9.15146e-11 Force max component initial, final = 0.20433 6.69345e-11 Final line search alpha, max atom move = 1 6.69345e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3807 | 1.3807 | 1.3807 | 0.0 | 91.67 Neigh | 0.023787 | 0.023787 | 0.023787 | 0.0 | 1.58 Comm | 0.021 | 0.021 | 0.021 | 0.0 | 1.39 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.05 Other | | 0.0797 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 499026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499026 -395.86271 -395.86271 13.097692 236.5933 -7.8837281 -189.4165 -395.86271 0 499100 -395.86314 -395.86314 -2.590447 -0.44066666 -19.453394 12.12272 -395.86314 0 499200 -395.86315 -395.86315 2.833666 3.3968839 2.775609 2.3285051 -395.86315 0 499300 -395.86315 -395.86315 -0.35968979 -0.00035154918 -1.0515723 -0.027145477 -395.86315 0 499400 -395.86315 -395.86315 -0.85684136 -0.76036297 -0.70712225 -1.1030389 -395.86315 0 499500 -395.86315 -395.86315 0.077180751 0.038846931 0.11964373 0.073051594 -395.86315 0 499600 -395.86315 -395.86315 0.00051977159 0.00043545967 0.00054038608 0.00058346902 -395.86315 0 499683 -395.86315 -395.86315 -7.5277311e-07 -1.1560406e-05 -1.5223274e-05 2.4525361e-05 -395.86315 0 Loop time of 0.89202 on 1 procs for 657 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 = -395.862710359 -395.863149472 -395.863149472 Force two-norm initial, final = 0.274025 2.72508e-08 Force max component initial, final = 0.206812 2.144e-08 Final line search alpha, max atom move = 1 2.144e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73267 | 0.73267 | 0.73267 | 0.0 | 82.14 Neigh | 0.070323 | 0.070323 | 0.070323 | 0.0 | 7.88 Comm | 0.021562 | 0.021562 | 0.021562 | 0.0 | 2.42 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.08 Other | | 0.06663 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499683 -395.93577 -395.93577 -91.786567 142.91372 -26.317892 -391.95553 -395.93577 0 499700 -395.93674 -395.93674 49.278565 75.577347 -15.137719 87.396068 -395.93674 0 499800 -395.93701 -395.93701 -0.42560666 1.2663519 -1.3494981 -1.1936738 -395.93701 0 499900 -395.93701 -395.93701 0.19400407 0.25256369 0.52875585 -0.19930732 -395.93701 0 500000 -395.93701 -395.93701 0.30681899 0.037657762 0.16317245 0.71962674 -395.93701 0 500100 -395.93701 -395.93701 0.007924605 -0.031105562 -0.001007016 0.055886393 -395.93701 0 500200 -395.93701 -395.93701 -9.9658518e-06 0.00015651528 3.684913e-05 -0.00022326197 -395.93701 0 500271 -395.93701 -395.93701 4.9661814e-05 6.7354687e-05 4.5087953e-05 3.6542802e-05 -395.93701 0 Loop time of 1.02909 on 1 procs for 588 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.935766657 -395.937013191 -395.937013191 Force two-norm initial, final = 0.382632 8.11867e-08 Force max component initial, final = 0.342597 5.88574e-08 Final line search alpha, max atom move = 1 5.88574e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8844 | 0.8844 | 0.8844 | 0.0 | 85.94 Neigh | 0.035368 | 0.035368 | 0.035368 | 0.0 | 3.44 Comm | 0.019655 | 0.019655 | 0.019655 | 0.0 | 1.91 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.06 Other | | 0.08892 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500271 -396.02931 -396.02931 -140.80424 170.19594 -51.74618 -540.86246 -396.02931 0 500300 -396.03121 -396.03121 1.6131759 6.433345 -8.16655 6.5727328 -396.03121 0 500400 -396.03136 -396.03136 0.092820079 -0.77304765 1.7596128 -0.70810495 -396.03136 0 500500 -396.03136 -396.03136 1.083534 0.31570947 0.98308161 1.9518108 -396.03136 0 500600 -396.03136 -396.03136 0.28394599 0.79675645 0.37058793 -0.3155064 -396.03136 0 500700 -396.03136 -396.03136 0.0008766823 0.008481029 0.00036651935 -0.0062175014 -396.03136 0 500800 -396.03136 -396.03136 0.0003194722 0.00016511294 0.00022235835 0.00057094531 -396.03136 0 500900 -396.03136 -396.03136 2.6649452e-07 2.5789859e-05 -3.106329e-05 6.0729151e-06 -396.03136 0 501000 -396.03136 -396.03136 -3.3033552e-07 -1.0479097e-06 5.4291455e-07 -4.8601143e-07 -396.03136 0 501100 -396.03136 -396.03136 2.0761038e-09 4.0714457e-09 -9.696178e-09 1.1853044e-08 -396.03136 0 501122 -396.03136 -396.03136 -1.6475861e-09 -1.8229174e-09 -1.3431702e-09 -1.7766707e-09 -396.03136 0 Loop time of 1.80257 on 1 procs for 851 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.029306854 -396.031364599 -396.031364599 Force two-norm initial, final = 0.518565 3.32622e-12 Force max component initial, final = 0.472667 1.59251e-12 Final line search alpha, max atom move = 1 1.59251e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4868 | 1.4868 | 1.4868 | 0.0 | 82.48 Neigh | 0.04702 | 0.04702 | 0.04702 | 0.0 | 2.61 Comm | 0.051834 | 0.051834 | 0.051834 | 0.0 | 2.88 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.05 Other | | 0.2158 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501122 -396.13784 -396.13784 -129.92811 289.24119 -66.8063 -612.21923 -396.13784 0 501200 -396.14026 -396.14026 -1.7991323 15.582779 -21.363261 0.38308584 -396.14026 0 501300 -396.14033 -396.14033 -3.3653176 -4.6982699 -1.6862916 -3.7113914 -396.14033 0 501400 -396.14034 -396.14034 -1.5494116 -1.7226293 -1.553943 -1.3716626 -396.14034 0 501500 -396.14034 -396.14034 0.44943114 0.82199927 0.14829558 0.37799856 -396.14034 0 501600 -396.14034 -396.14034 0.00062862542 0.0047018624 -0.0051350235 0.0023190374 -396.14034 0 501700 -396.14034 -396.14034 -0.0066373647 -0.0053448405 -0.0075149269 -0.0070523266 -396.14034 0 501773 -396.14034 -396.14034 0.00018868218 -0.00028490277 0.00049995761 0.0003509917 -396.14034 0 Loop time of 1.17784 on 1 procs for 651 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 = -396.13784202 -396.140338075 -396.140338075 Force two-norm initial, final = 0.61654 6.06194e-07 Force max component initial, final = 0.534905 4.36763e-07 Final line search alpha, max atom move = 1 4.36763e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0256 | 1.0256 | 1.0256 | 0.0 | 87.08 Neigh | 0.048959 | 0.048959 | 0.048959 | 0.0 | 4.16 Comm | 0.023226 | 0.023226 | 0.023226 | 0.0 | 1.97 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.06 Other | | 0.07916 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501773 -396.25342 -396.25342 -100.46591 392.58377 -67.548895 -626.43261 -396.25342 0 501800 -396.25581 -396.25581 49.939813 26.122757 26.231611 97.46507 -396.25581 0 501900 -396.25603 -396.25603 -7.210733 0.77096365 -4.2636488 -18.139514 -396.25603 0 502000 -396.25603 -396.25603 0.11170879 0.085903693 0.53118904 -0.28196636 -396.25603 0 502100 -396.25603 -396.25603 0.24837302 0.0054991675 0.36251433 0.37710555 -396.25603 0 502200 -396.25603 -396.25603 -0.00012202064 0.00046376215 -0.00085250961 2.268553e-05 -396.25603 0 502300 -396.25603 -396.25603 -8.1100216e-07 -3.0905352e-06 6.4704477e-07 1.0483963e-08 -396.25603 0 502372 -396.25603 -396.25603 -2.3262103e-08 -2.5511171e-08 -1.2468903e-07 8.0413896e-08 -396.25603 0 Loop time of 1.18216 on 1 procs for 599 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 = -396.253418389 -396.256028598 -396.256028598 Force two-norm initial, final = 0.670524 1.4672e-10 Force max component initial, final = 0.54721 1.08914e-10 Final line search alpha, max atom move = 1 1.08914e-10 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9936 | 0.9936 | 0.9936 | 0.0 | 84.05 Neigh | 0.056438 | 0.056438 | 0.056438 | 0.0 | 4.77 Comm | 0.034551 | 0.034551 | 0.034551 | 0.0 | 2.92 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.06 Other | | 0.0967 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502372 -396.36839 -396.36839 -80.430465 397.76628 -70.572842 -568.48484 -396.36839 0 502400 -396.37033 -396.37033 -90.974491 -159.2313 -135.65028 21.958106 -396.37033 0 502500 -396.37045 -396.37045 0.42039027 0.082049435 -0.53110626 1.7102276 -396.37045 0 502600 -396.37045 -396.37045 0.66843276 1.9543867 -0.92531477 0.9762264 -396.37045 0 502700 -396.37045 -396.37045 0.36953744 0.093619302 0.28599718 0.72899583 -396.37045 0 502800 -396.37045 -396.37045 -0.003232298 0.091443248 0.0046533233 -0.10579347 -396.37045 0 502900 -396.37045 -396.37045 -5.7151541e-05 -0.00012003186 -0.00039158861 0.00034016584 -396.37045 0 503000 -396.37045 -396.37045 -4.8143582e-07 4.1167252e-06 7.5978579e-07 -6.3208185e-06 -396.37045 0 503100 -396.37045 -396.37045 -1.572571e-09 -2.0546462e-08 1.6464596e-08 -6.3584779e-10 -396.37045 0 503165 -396.37045 -396.37045 -2.4286463e-09 -3.1091587e-09 -2.1103124e-09 -2.066468e-09 -396.37045 0 Loop time of 1.44571 on 1 procs for 793 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.368391763 -396.370446791 -396.370446791 Force two-norm initial, final = 0.62942 9.41389e-12 Force max component initial, final = 0.496506 2.71429e-12 Final line search alpha, max atom move = 1 2.71429e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2752 | 1.2752 | 1.2752 | 0.0 | 88.21 Neigh | 0.014945 | 0.014945 | 0.014945 | 0.0 | 1.03 Comm | 0.036343 | 0.036343 | 0.036343 | 0.0 | 2.51 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.06 Other | | 0.1181 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 503165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503165 -396.47222 -396.47222 3.636697 393.54273 -45.602757 -337.02988 -396.47222 0 503200 -396.47286 -396.47286 41.450045 18.951266 18.914742 86.484128 -396.47286 0 503300 -396.4729 -396.4729 1.234823 2.4212997 -0.49858485 1.7817541 -396.4729 0 503400 -396.4729 -396.4729 0.43726135 0.81238512 -0.12329192 0.62269085 -396.4729 0 503500 -396.4729 -396.4729 0.25951838 0.83176123 0.11796703 -0.17117312 -396.4729 0 503600 -396.4729 -396.4729 0.0077019264 0.0057240135 0.015174114 0.002207652 -396.4729 0 503700 -396.4729 -396.4729 5.1567628e-06 1.6281148e-05 3.1430492e-05 -3.2241351e-05 -396.4729 0 503800 -396.4729 -396.4729 4.0708207e-08 1.0902257e-07 1.6047857e-07 -1.4737652e-07 -396.4729 0 503900 -396.4729 -396.4729 -2.3183304e-08 -2.3535147e-08 -1.8740817e-08 -2.7273949e-08 -396.4729 0 503951 -396.4729 -396.4729 -2.3557582e-09 -1.8202974e-09 -1.316482e-09 -3.9304953e-09 -396.4729 0 Loop time of 1.55384 on 1 procs for 786 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.472222116 -396.472896511 -396.472896511 Force two-norm initial, final = 0.463344 4.29925e-12 Force max component initial, final = 0.343674 3.43305e-12 Final line search alpha, max atom move = 1 3.43305e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4097 | 1.4097 | 1.4097 | 0.0 | 90.72 Neigh | 0.0081735 | 0.0081735 | 0.0081735 | 0.0 | 0.53 Comm | 0.037003 | 0.037003 | 0.037003 | 0.0 | 2.38 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.05 Other | | 0.09804 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 503951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503951 -396.5549 -396.5549 34.505973 328.93108 -0.53907473 -224.87409 -396.5549 0 504000 -396.55514 -396.55514 -0.89545035 2.095589 -0.24533803 -4.536602 -396.55514 0 504100 -396.55515 -396.55515 0.1270953 0.61144712 -0.15646268 -0.073698537 -396.55515 0 504200 -396.55515 -396.55515 -0.38570439 -0.45042027 -0.0091880186 -0.69750489 -396.55515 0 504300 -396.55515 -396.55515 0.17910414 0.24437074 0.096130118 0.19681157 -396.55515 0 504400 -396.55515 -396.55515 5.5599396e-05 5.6165364e-05 0.00032642483 -0.00021579201 -396.55515 0 504500 -396.55515 -396.55515 1.1854009e-06 1.4495529e-06 9.932168e-07 1.113433e-06 -396.55515 0 504600 -396.55515 -396.55515 1.3829716e-10 -2.8741107e-10 -7.8708007e-09 8.5731033e-09 -396.55515 0 504625 -396.55515 -396.55515 2.600652e-08 2.6459778e-08 2.1838522e-08 2.9721259e-08 -396.55515 0 Loop time of 0.922754 on 1 procs for 674 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 = -396.554903232 -396.555145569 -396.555145569 Force two-norm initial, final = 0.351018 3.99057e-11 Force max component initial, final = 0.287244 2.59587e-11 Final line search alpha, max atom move = 1 2.59587e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79868 | 0.79868 | 0.79868 | 0.0 | 86.55 Neigh | 0.023501 | 0.023501 | 0.023501 | 0.0 | 2.55 Comm | 0.017892 | 0.017892 | 0.017892 | 0.0 | 1.94 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.07 Other | | 0.0819 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 504625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504625 -396.61536 -396.61536 10.025523 204.95656 45.760356 -220.64035 -396.61536 0 504700 -396.61555 -396.61555 0.83797131 6.4222732 -14.708874 10.800514 -396.61555 0 504800 -396.61556 -396.61556 0.16592107 0.57165912 -0.013171799 -0.060724099 -396.61556 0 504900 -396.61556 -396.61556 0.021520707 0.01813303 0.012540923 0.033888167 -396.61556 0 505000 -396.61556 -396.61556 -0.00014175774 -0.0004064622 -0.0001714802 0.00015266917 -396.61556 0 505008 -396.61556 -396.61556 0.0007447108 0.00092975625 0.00079168605 0.00051269011 -396.61556 0 Loop time of 0.793211 on 1 procs for 383 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 = -396.615362029 -396.615557475 -396.615557475 Force two-norm initial, final = 0.268504 1.61188e-06 Force max component initial, final = 0.192679 8.11796e-07 Final line search alpha, max atom move = 1 8.11796e-07 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59523 | 0.59523 | 0.59523 | 0.0 | 75.04 Neigh | 0.043041 | 0.043041 | 0.043041 | 0.0 | 5.43 Comm | 0.049076 | 0.049076 | 0.049076 | 0.0 | 6.19 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.05 Other | | 0.1054 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 505008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505008 -396.65514 -396.65514 -12.752997 70.072321 93.90138 -202.23269 -396.65514 0 505100 -396.65531 -396.65531 -8.4149924 -6.0352431 -0.024054938 -19.185679 -396.65531 0 505200 -396.65531 -396.65531 0.27663331 -0.64683769 0.79712362 0.67961399 -396.65531 0 505300 -396.65531 -396.65531 0.0014490752 4.2166038e-05 4.709498e-05 0.0042579647 -396.65531 0 505400 -396.65531 -396.65531 1.3896777e-05 1.5754086e-05 1.9601852e-05 6.3343942e-06 -396.65531 0 505500 -396.65531 -396.65531 4.279839e-08 -3.3127205e-08 6.1174564e-08 1.0034781e-07 -396.65531 0 505563 -396.65531 -396.65531 -3.5551535e-09 1.7566792e-10 -2.33591e-09 -8.5052185e-09 -396.65531 0 Loop time of 0.868608 on 1 procs for 555 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.655140588 -396.655311691 -396.655311691 Force two-norm initial, final = 0.206823 1.0968e-11 Force max component initial, final = 0.176601 7.42803e-12 Final line search alpha, max atom move = 1 7.42803e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69481 | 0.69481 | 0.69481 | 0.0 | 79.99 Neigh | 0.079038 | 0.079038 | 0.079038 | 0.0 | 9.10 Comm | 0.016949 | 0.016949 | 0.016949 | 0.0 | 1.95 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.07 Other | | 0.07711 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 505563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505563 -396.67517 -396.67517 -10.49762 -48.151908 144.55327 -127.89422 -396.67517 0 505600 -396.67524 -396.67524 23.371595 39.475019 19.91207 10.727696 -396.67524 0 505700 -396.67525 -396.67525 0.24427649 0.4519356 0.5109933 -0.23009941 -396.67525 0 505800 -396.67525 -396.67525 0.50769907 1.1455763 -0.48724132 0.86476222 -396.67525 0 505900 -396.67525 -396.67525 0.10923324 0.27046662 -0.0015569234 0.058790016 -396.67525 0 506000 -396.67525 -396.67525 -0.014770417 -0.016778954 -0.013536262 -0.013996034 -396.67525 0 506100 -396.67525 -396.67525 -0.00047874619 -0.0010068809 -0.0014080457 0.000978688 -396.67525 0 506200 -396.67525 -396.67525 -1.0597409e-07 -1.2862575e-05 -3.1292621e-06 1.5673914e-05 -396.67525 0 506300 -396.67525 -396.67525 6.8779061e-07 1.0185309e-06 8.2894161e-07 2.1589929e-07 -396.67525 0 506390 -396.67525 -396.67525 2.4287e-09 4.5169552e-09 1.7968393e-09 9.7230542e-10 -396.67525 0 Loop time of 1.43146 on 1 procs for 827 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.675168431 -396.67525172 -396.67525172 Force two-norm initial, final = 0.175189 4.99727e-12 Force max component initial, final = 0.126228 3.94436e-12 Final line search alpha, max atom move = 1 3.94436e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2351 | 1.2351 | 1.2351 | 0.0 | 86.29 Neigh | 0.025795 | 0.025795 | 0.025795 | 0.0 | 1.80 Comm | 0.088223 | 0.088223 | 0.088223 | 0.0 | 6.16 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.06 Other | | 0.08134 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506390 -396.6749 -396.6749 4.9796361 -152.81421 191.23061 -23.477492 -396.6749 0 506400 -396.67493 -396.67493 -5.3737693 -2.9559259 3.3116563 -16.477038 -396.67493 0 506500 -396.67493 -396.67493 -3.2097983 -8.3026961 -3.2868562 1.9601574 -396.67493 0 506600 -396.67493 -396.67493 -0.38604774 0.34472235 -0.83746448 -0.66540109 -396.67493 0 506700 -396.67493 -396.67493 -0.54265475 0.21066079 -0.89798773 -0.94063732 -396.67493 0 506800 -396.67493 -396.67493 -0.080250673 -0.023100396 -0.14635775 -0.071293873 -396.67493 0 506900 -396.67493 -396.67493 -7.0418209e-05 0.0010857982 -0.0010707666 -0.0002262862 -396.67493 0 507000 -396.67493 -396.67493 -2.778709e-05 -3.0087947e-05 -4.2378642e-05 -1.0894682e-05 -396.67493 0 507100 -396.67493 -396.67493 -2.5571323e-09 -2.6741366e-07 -1.789356e-07 4.3867787e-07 -396.67493 0 507200 -396.67493 -396.67493 1.7123761e-08 -5.675126e-09 5.529599e-08 1.7504192e-09 -396.67493 0 507300 -396.67493 -396.67493 -1.7682389e-08 -2.309955e-08 -1.3692477e-08 -1.6255138e-08 -396.67493 0 507368 -396.67493 -396.67493 1.1952934e-09 1.7707987e-11 3.8316737e-10 3.1850049e-09 -396.67493 0 Loop time of 1.8637 on 1 procs for 978 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.6749022 -396.674932615 -396.674932615 Force two-norm initial, final = 0.214893 3.42944e-12 Force max component initial, final = 0.166983 2.78121e-12 Final line search alpha, max atom move = 1 2.78121e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6577 | 1.6577 | 1.6577 | 0.0 | 88.95 Neigh | 0.015352 | 0.015352 | 0.015352 | 0.0 | 0.82 Comm | 0.072792 | 0.072792 | 0.072792 | 0.0 | 3.91 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.05 Other | | 0.1166 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507368 -396.65265 -396.65265 9.168928 -251.08794 219.9945 58.600226 -396.65265 0 507400 -396.6527 -396.6527 2.9679948 1.8229276 1.5573259 5.523731 -396.6527 0 507500 -396.6527 -396.6527 0.71008385 0.33423411 0.97861878 0.81739866 -396.6527 0 507600 -396.6527 -396.6527 0.56321507 0.61730656 -0.22803561 1.3003743 -396.6527 0 507700 -396.6527 -396.6527 0.25852137 -0.049669957 0.55782782 0.26740625 -396.6527 0 507800 -396.6527 -396.6527 -0.18739999 -0.10669435 -0.3171249 -0.13838072 -396.6527 0 507900 -396.6527 -396.6527 -0.008695296 -0.0026910622 -0.026205213 0.0028103871 -396.6527 0 507995 -396.6527 -396.6527 0.0020995277 0.001164333 0.0034550227 0.0016792275 -396.6527 0 Loop time of 0.769444 on 1 procs for 627 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.652647945 -396.652696536 -396.652696536 Force two-norm initial, final = 0.296035 8.66184e-06 Force max component initial, final = 0.219251 3.01643e-06 Final line search alpha, max atom move = 1 3.01643e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6941 | 0.6941 | 0.6941 | 0.0 | 90.21 Neigh | 0.0042965 | 0.0042965 | 0.0042965 | 0.0 | 0.56 Comm | 0.01685 | 0.01685 | 0.01685 | 0.0 | 2.19 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.08 Other | | 0.05347 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507995 -396.60666 -396.60666 -2.9997756 -347.79673 217.84371 120.95369 -396.60666 0 508000 -396.60673 -396.60673 87.467591 133.65642 73.2421 55.50425 -396.60673 0 508100 -396.60675 -396.60675 0.093710543 -1.3263726 1.9867221 -0.37921784 -396.60675 0 508200 -396.60675 -396.60675 0.013522135 -0.023966455 0.0480388 0.016494061 -396.60675 0 508300 -396.60675 -396.60675 0.012095931 0.00801554 0.014386222 0.013886031 -396.60675 0 508318 -396.60675 -396.60675 0.0063779972 0.0083124124 0.0053639089 0.0054576704 -396.60675 0 Loop time of 0.638582 on 1 procs for 323 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.60666039 -396.606750803 -396.606750803 Force two-norm initial, final = 0.373832 1.18587e-05 Force max component initial, final = 0.3037 7.26039e-06 Final line search alpha, max atom move = 1 7.26039e-06 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54854 | 0.54854 | 0.54854 | 0.0 | 85.90 Neigh | 0.0037174 | 0.0037174 | 0.0037174 | 0.0 | 0.58 Comm | 0.0086403 | 0.0086403 | 0.0086403 | 0.0 | 1.35 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.05 Other | | 0.07728 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 508318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508318 -396.538 -396.538 -3.129884 -421.09669 175.4808 236.22623 -396.538 0 508400 -396.53823 -396.53823 -1.3694332 -1.8042184 -2.3252104 0.021129315 -396.53823 0 508500 -396.53824 -396.53824 -0.05224917 -0.32684856 -0.24745488 0.41755594 -396.53824 0 508600 -396.53824 -396.53824 0.0070360655 -0.1173531 -0.11626646 0.25472776 -396.53824 0 508700 -396.53824 -396.53824 0.0014111552 -0.0028851804 -0.0047818753 0.011900521 -396.53824 0 508800 -396.53824 -396.53824 8.4961508e-08 1.4124228e-07 1.4058173e-06 -1.2921751e-06 -396.53824 0 508900 -396.53824 -396.53824 4.0144504e-08 6.0691724e-08 6.6026502e-08 -6.2847141e-09 -396.53824 0 508988 -396.53824 -396.53824 9.6364819e-09 1.7675551e-09 1.2787007e-08 1.4354884e-08 -396.53824 0 Loop time of 1.09125 on 1 procs for 670 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 = -396.537999705 -396.538235904 -396.538235904 Force two-norm initial, final = 0.450258 1.69424e-11 Force max component initial, final = 0.367706 1.25331e-11 Final line search alpha, max atom move = 1 1.25331e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94005 | 0.94005 | 0.94005 | 0.0 | 86.14 Neigh | 0.018827 | 0.018827 | 0.018827 | 0.0 | 1.73 Comm | 0.027631 | 0.027631 | 0.027631 | 0.0 | 2.53 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.06 Other | | 0.1039 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 508988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508988 -396.4539 -396.4539 56.807055 -409.71575 117.05781 463.07911 -396.4539 0 509000 -396.4547 -396.4547 5.1223215 14.014628 7.7299281 -6.3775918 -396.4547 0 509100 -396.45487 -396.45487 -2.1609562 -6.4558029 -5.1021316 5.0750659 -396.45487 0 509200 -396.45487 -396.45487 2.0880841 0.29227727 3.4219346 2.5500405 -396.45487 0 509300 -396.45487 -396.45487 -0.61902385 -2.2199255 1.3264877 -0.96363377 -396.45487 0 509400 -396.45488 -396.45488 -0.092356406 -0.059699526 -0.075886084 -0.14148361 -396.45488 0 509500 -396.45488 -396.45488 2.8250122e-05 -0.0023171168 0.0028148707 -0.00041300345 -396.45488 0 509600 -396.45488 -396.45488 9.9715246e-06 1.0841531e-05 7.4467432e-06 1.16263e-05 -396.45488 0 509700 -396.45488 -396.45488 -2.9407002e-08 -2.3011083e-07 -3.9899284e-08 1.817891e-07 -396.45488 0 509800 -396.45488 -396.45488 1.0551975e-08 1.4682721e-08 1.3475268e-08 3.4979367e-09 -396.45488 0 509806 -396.45488 -396.45488 1.2139211e-09 1.6337177e-09 7.4936081e-10 1.2586848e-09 -396.45488 0 Loop time of 1.36136 on 1 procs for 818 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.453897805 -396.454875122 -396.454875122 Force two-norm initial, final = 0.558623 3.7097e-12 Force max component initial, final = 0.404366 1.42709e-12 Final line search alpha, max atom move = 1 1.42709e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1074 | 1.1074 | 1.1074 | 0.0 | 81.35 Neigh | 0.071688 | 0.071688 | 0.071688 | 0.0 | 5.27 Comm | 0.036066 | 0.036066 | 0.036066 | 0.0 | 2.65 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.06 Other | | 0.1452 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509806 -396.36677 -396.36677 105.04343 -360.62594 70.068326 605.68789 -396.36677 0 509900 -396.36853 -396.36853 0.96740073 0.38291311 2.7804835 -0.2611944 -396.36853 0 510000 -396.36854 -396.36854 0.51396274 0.8173227 0.11258546 0.61198007 -396.36854 0 510100 -396.36854 -396.36854 0.0044528049 -0.00083879845 0.0099402466 0.0042569666 -396.36854 0 510200 -396.36854 -396.36854 -4.6313536e-06 1.4944358e-05 -1.1223703e-06 -2.7716048e-05 -396.36854 0 510300 -396.36854 -396.36854 2.7096732e-08 4.9560706e-08 9.9035807e-08 -6.7306317e-08 -396.36854 0 510400 -396.36854 -396.36854 -4.0748163e-10 -1.3205787e-08 6.1480856e-09 5.8352564e-09 -396.36854 0 510401 -396.36854 -396.36854 8.2767359e-10 1.2679402e-09 1.794852e-09 -5.7977136e-10 -396.36854 0 Loop time of 1.02899 on 1 procs for 595 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.366770713 -396.368537428 -396.368537428 Force two-norm initial, final = 0.634655 3.66015e-12 Force max component initial, final = 0.528927 1.56748e-12 Final line search alpha, max atom move = 1 1.56748e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91689 | 0.91689 | 0.91689 | 0.0 | 89.11 Neigh | 0.023023 | 0.023023 | 0.023023 | 0.0 | 2.24 Comm | 0.017298 | 0.017298 | 0.017298 | 0.0 | 1.68 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.08 Other | | 0.07084 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 44 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 : 510401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510401 -396.28519 -396.28519 106.0008 -282.76747 48.981225 551.78866 -396.28519 0 510500 -396.28671 -396.28671 -0.88707782 -3.1577418 -2.5418711 3.0383794 -396.28671 0 510600 -396.28671 -396.28671 0.32887025 0.76217974 0.57917999 -0.35474897 -396.28671 0 510700 -396.28671 -396.28671 0.1134399 0.056317268 0.073508454 0.21049398 -396.28671 0 510800 -396.28671 -396.28671 0.0079419194 0.0048199745 0.00709396 0.011911824 -396.28671 0 510900 -396.28671 -396.28671 0.0001280371 -5.8228416e-05 0.00017923533 0.0002631044 -396.28671 0 511000 -396.28671 -396.28671 4.8530178e-06 3.9907402e-05 -3.0805347e-05 5.456998e-06 -396.28671 0 511100 -396.28671 -396.28671 2.3853103e-06 3.6956927e-06 1.1009142e-06 2.3593241e-06 -396.28671 0 511200 -396.28671 -396.28671 4.7147331e-09 -2.3651435e-09 1.9696694e-08 -3.1873512e-09 -396.28671 0 511241 -396.28671 -396.28671 1.9720547e-09 -1.9845779e-09 2.5062022e-09 5.3945398e-09 -396.28671 0 Loop time of 1.16736 on 1 procs for 840 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.285192547 -396.286714419 -396.286714419 Force two-norm initial, final = 0.559589 5.9825e-12 Force max component initial, final = 0.481913 4.71066e-12 Final line search alpha, max atom move = 1 4.71066e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0118 | 1.0118 | 1.0118 | 0.0 | 86.67 Neigh | 0.044733 | 0.044733 | 0.044733 | 0.0 | 3.83 Comm | 0.039443 | 0.039443 | 0.039443 | 0.0 | 3.38 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.07 Other | | 0.0704 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511241 -396.21361 -396.21361 99.647654 -203.37158 46.8677 455.44684 -396.21361 0 511300 -396.21467 -396.21467 18.59777 33.319628 42.932065 -20.458382 -396.21467 0 511400 -396.2147 -396.2147 -1.2282371 -1.1071081 -0.21474873 -2.3628546 -396.2147 0 511500 -396.2147 -396.2147 0.079329663 -0.16555612 -0.028173868 0.43171898 -396.2147 0 511600 -396.2147 -396.2147 -0.11842735 -0.15497708 -0.089436117 -0.11086885 -396.2147 0 511630 -396.2147 -396.2147 0.036736249 0.033554317 -0.010561238 0.087215668 -396.2147 0 Loop time of 0.8125 on 1 procs for 389 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.213611455 -396.214700825 -396.214700825 Force two-norm initial, final = 0.452659 8.76708e-05 Force max component initial, final = 0.397815 7.61712e-05 Final line search alpha, max atom move = 1 7.61712e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72528 | 0.72528 | 0.72528 | 0.0 | 89.26 Neigh | 0.024159 | 0.024159 | 0.024159 | 0.0 | 2.97 Comm | 0.012124 | 0.012124 | 0.012124 | 0.0 | 1.49 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.05 Other | | 0.05044 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511630 -396.15526 -396.15526 39.527899 -247.16135 43.321512 322.42353 -396.15526 0 511700 -396.15583 -396.15583 11.53429 16.899454 3.3499523 14.353464 -396.15583 0 511800 -396.15583 -396.15583 -0.27325186 0.82983845 -0.34972961 -1.2998644 -396.15583 0 511900 -396.15583 -396.15583 0.00065493883 -0.030769893 0.002329204 0.030405505 -396.15583 0 512000 -396.15583 -396.15583 -0.00092524593 -0.001587468 -0.0015528458 0.00036457598 -396.15583 0 512100 -396.15583 -396.15583 2.4729265e-07 2.9536467e-07 7.2481526e-08 3.7403176e-07 -396.15583 0 512200 -396.15583 -396.15583 7.8525736e-10 3.5316214e-09 1.209812e-09 -2.3856613e-09 -396.15583 0 512210 -396.15583 -396.15583 4.1175304e-09 3.7667309e-09 8.0166204e-09 5.6923981e-10 -396.15583 0 Loop time of 0.969635 on 1 procs for 580 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.155259787 -396.155834065 -396.155834065 Force two-norm initial, final = 0.366558 8.87642e-12 Force max component initial, final = 0.281653 7.00305e-12 Final line search alpha, max atom move = 1 7.00305e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.835 | 0.835 | 0.835 | 0.0 | 86.11 Neigh | 0.015421 | 0.015421 | 0.015421 | 0.0 | 1.59 Comm | 0.016452 | 0.016452 | 0.016452 | 0.0 | 1.70 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.06 Other | | 0.1021 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 512210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512210 -396.11119 -396.11119 -19.107022 -286.25727 32.342006 196.5942 -396.11119 0 512300 -396.11141 -396.11141 -5.4096983 3.5612953 -12.246559 -7.5438307 -396.11141 0 512400 -396.11141 -396.11141 -0.020032618 -0.47731191 0.50548791 -0.088273853 -396.11141 0 512500 -396.11141 -396.11141 0.0064189599 -0.064161645 0.086910763 -0.0034922382 -396.11141 0 512600 -396.11141 -396.11141 0.00029650871 0.0077003993 -0.0075717173 0.00076084415 -396.11141 0 512700 -396.11141 -396.11141 7.7319533e-08 -1.3139132e-06 -1.1955332e-06 2.7414051e-06 -396.11141 0 512719 -396.11141 -396.11141 -8.8502132e-09 -4.0763254e-08 -8.5058042e-10 1.5063195e-08 -396.11141 0 Loop time of 1.02798 on 1 procs for 509 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 = -396.111189542 -396.111412498 -396.111412498 Force two-norm initial, final = 0.308648 4.8038e-11 Force max component initial, final = 0.250073 3.56165e-11 Final line search alpha, max atom move = 1 3.56165e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92234 | 0.92234 | 0.92234 | 0.0 | 89.72 Neigh | 0.025693 | 0.025693 | 0.025693 | 0.0 | 2.50 Comm | 0.014519 | 0.014519 | 0.014519 | 0.0 | 1.41 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.05 Other | | 0.06478 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 512719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512719 -396.08372 -396.08372 -21.816213 -189.09057 14.673642 108.96829 -396.08372 0 512800 -396.08379 -396.08379 -1.0492114 -1.5948626 -0.602759 -0.95001249 -396.08379 0 512900 -396.08379 -396.08379 0.080010577 0.43787578 0.014515744 -0.21235979 -396.08379 0 512968 -396.08379 -396.08379 -0.0027185236 0.031862252 -0.013599639 -0.026418184 -396.08379 0 Loop time of 0.498545 on 1 procs for 249 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.083724294 -396.08378694 -396.08378694 Force two-norm initial, final = 0.192572 5.07101e-05 Force max component initial, final = 0.165189 2.78376e-05 Final line search alpha, max atom move = 1 2.78376e-05 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43303 | 0.43303 | 0.43303 | 0.0 | 86.86 Neigh | 0.0048163 | 0.0048163 | 0.0048163 | 0.0 | 0.97 Comm | 0.022358 | 0.022358 | 0.022358 | 0.0 | 4.48 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.05 Other | | 0.03804 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 512968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512968 -396.0754 -396.0754 -2.5615039 -33.272771 -8.1171855 33.705445 -396.0754 0 513000 -396.0754 -396.0754 0.95032925 0.091445601 1.3549529 1.4045892 -396.0754 0 513100 -396.0754 -396.0754 0.45673214 0.091939348 -0.13922003 1.4174771 -396.0754 0 513200 -396.0754 -396.0754 0.25966282 0.36517761 0.035332187 0.37847865 -396.0754 0 513300 -396.0754 -396.0754 0.49532391 0.47168423 0.25438395 0.75990356 -396.0754 0 513400 -396.0754 -396.0754 -0.0076182778 -0.010501984 -0.0053075145 -0.0070453351 -396.0754 0 513500 -396.0754 -396.0754 -0.0001886187 -0.00017767486 -0.00019762091 -0.00019056033 -396.0754 0 513600 -396.0754 -396.0754 -3.5650884e-07 -2.8647911e-07 -4.2813658e-07 -3.5491084e-07 -396.0754 0 513630 -396.0754 -396.0754 -1.0213264e-08 -1.8069951e-08 1.5478169e-09 -1.4117657e-08 -396.0754 0 Loop time of 1.26409 on 1 procs for 662 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.075397895 -396.075403101 -396.075403101 Force two-norm initial, final = 0.0425703 3.69569e-11 Force max component initial, final = 0.0294448 1.57861e-11 Final line search alpha, max atom move = 1 1.57861e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1319 | 1.1319 | 1.1319 | 0.0 | 89.55 Neigh | 0.002285 | 0.002285 | 0.002285 | 0.0 | 0.18 Comm | 0.017254 | 0.017254 | 0.017254 | 0.0 | 1.36 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.05 Other | | 0.1118 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513630 -396.08717 -396.08717 13.956787 119.77672 -29.318001 -48.588358 -396.08717 0 513700 -396.08722 -396.08722 0.23811406 0.42778327 0.74210433 -0.45554542 -396.08722 0 513800 -396.08722 -396.08722 0.070293393 0.1014973 0.010653222 0.098729658 -396.08722 0 513900 -396.08722 -396.08722 0.0277278 0.041189461 -0.0031651613 0.045159099 -396.08722 0 514000 -396.08722 -396.08722 -5.3245806e-05 -0.00026731561 -0.00022186328 0.00032944148 -396.08722 0 514100 -396.08722 -396.08722 1.3258796e-06 8.9985344e-07 1.5303969e-06 1.5473885e-06 -396.08722 0 514175 -396.08722 -396.08722 -8.096629e-09 -9.9951052e-09 -1.7127779e-08 2.8329976e-09 -396.08722 0 Loop time of 1.09877 on 1 procs for 545 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.087173724 -396.087220572 -396.087220572 Force two-norm initial, final = 0.118464 1.78532e-11 Force max component initial, final = 0.104636 1.49631e-11 Final line search alpha, max atom move = 1 1.49631e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94594 | 0.94594 | 0.94594 | 0.0 | 86.09 Neigh | 0.0045977 | 0.0045977 | 0.0045977 | 0.0 | 0.42 Comm | 0.042691 | 0.042691 | 0.042691 | 0.0 | 3.89 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.05 Other | | 0.1049 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 514175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514175 -396.11848 -396.11848 0.43575026 202.28535 -43.671506 -157.30659 -396.11848 0 514200 -396.11871 -396.11871 7.5206793 13.762689 -4.3990077 13.198356 -396.11871 0 514300 -396.11872 -396.11872 0.92661868 0.78670787 1.0827296 0.91041862 -396.11872 0 514400 -396.11872 -396.11872 2.2664739 3.4090336 2.084637 1.305751 -396.11872 0 514500 -396.11872 -396.11872 0.98936562 1.8439741 0.31312768 0.81099507 -396.11872 0 514600 -396.11872 -396.11872 0.57116065 0.86996273 0.24311357 0.60040564 -396.11872 0 514700 -396.11872 -396.11872 0.0029942884 0.018502296 -0.0055592226 -0.0039602086 -396.11872 0 514800 -396.11872 -396.11872 -4.5348044e-05 -7.0437584e-05 0.0012781924 -0.001343799 -396.11872 0 514900 -396.11872 -396.11872 -9.1002366e-06 -0.00010993172 9.2637045e-05 -1.0006038e-05 -396.11872 0 515000 -396.11872 -396.11872 1.4539383e-08 1.1424594e-09 1.6384368e-08 2.6091323e-08 -396.11872 0 515098 -396.11872 -396.11872 4.2131794e-09 4.7107376e-09 6.9062331e-09 1.0225674e-09 -396.11872 0 Loop time of 1.53302 on 1 procs for 923 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.118483003 -396.118722948 -396.118722948 Force two-norm initial, final = 0.233117 9.8258e-12 Force max component initial, final = 0.176714 6.03323e-12 Final line search alpha, max atom move = 1 6.03323e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3938 | 1.3938 | 1.3938 | 0.0 | 90.92 Neigh | 0.025573 | 0.025573 | 0.025573 | 0.0 | 1.67 Comm | 0.024995 | 0.024995 | 0.024995 | 0.0 | 1.63 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.06 Other | | 0.08751 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 515098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515098 -396.16881 -396.16881 -66.655875 158.10075 -51.535005 -306.53337 -396.16881 0 515100 -396.16885 -396.16885 -42.734291 -62.649985 -61.993945 -3.5589442 -396.16885 0 515200 -396.16953 -396.16953 -2.8731701 -1.4814595 -2.1853971 -4.9526537 -396.16953 0 515300 -396.16954 -396.16954 -2.7663017 -2.1921221 -3.6648661 -2.4419168 -396.16954 0 515400 -396.16954 -396.16954 -1.4356011 -0.94024208 -2.3175387 -1.0490226 -396.16954 0 515500 -396.16954 -396.16954 0.0048805822 0.57740357 0.15527193 -0.71803376 -396.16954 0 515600 -396.16954 -396.16954 -0.005621766 0.012940745 -0.017995518 -0.011810525 -396.16954 0 515700 -396.16954 -396.16954 -0.00048125903 -0.00020685658 0.00077566858 -0.0020125891 -396.16954 0 515800 -396.16954 -396.16954 8.2216773e-05 0.00011235579 5.8188244e-05 7.6106288e-05 -396.16954 0 515869 -396.16954 -396.16954 -4.0491736e-07 -3.8105487e-07 -3.8745628e-07 -4.4624094e-07 -396.16954 0 Loop time of 1.06014 on 1 procs for 771 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 = -396.168811465 -396.16953869 -396.16953869 Force two-norm initial, final = 0.31727 6.4891e-10 Force max component initial, final = 0.267774 3.89845e-10 Final line search alpha, max atom move = 1 3.89845e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90094 | 0.90094 | 0.90094 | 0.0 | 84.98 Neigh | 0.043501 | 0.043501 | 0.043501 | 0.0 | 4.10 Comm | 0.046645 | 0.046645 | 0.046645 | 0.0 | 4.40 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.07 Other | | 0.06815 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515869 -396.23758 -396.23758 -101.96152 176.49697 -52.462808 -429.91873 -396.23758 0 515900 -396.23869 -396.23869 12.897781 -54.456414 7.7973483 85.352409 -396.23869 0 516000 -396.23887 -396.23887 -11.064515 26.506061 -30.117557 -29.582049 -396.23887 0 516100 -396.23888 -396.23888 -0.70994989 0.36734379 -0.18395309 -2.3132404 -396.23888 0 516200 -396.23889 -396.23889 -1.9507191 -3.8392469 -1.1416637 -0.87124682 -396.23889 0 516300 -396.23889 -396.23889 0.081617171 0.13118067 0.027557924 0.086112915 -396.23889 0 516400 -396.23889 -396.23889 0.052157784 0.086140147 0.09134018 -0.021006975 -396.23889 0 516500 -396.23889 -396.23889 0.0082746621 0.033036983 -0.0019554766 -0.0062575202 -396.23889 0 516600 -396.23889 -396.23889 0.00028555825 -5.6644789e-05 6.1060137e-06 0.00090721351 -396.23889 0 516700 -396.23889 -396.23889 1.4118844e-09 -3.5459864e-08 3.3552986e-08 6.1425315e-09 -396.23889 0 516727 -396.23889 -396.23889 -1.26508e-07 -2.4480224e-07 -2.5376985e-07 1.1904809e-07 -396.23889 0 Loop time of 1.09266 on 1 procs for 858 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.237581715 -396.238885324 -396.238885324 Force two-norm initial, final = 0.424838 3.36353e-10 Force max component initial, final = 0.375513 2.21619e-10 Final line search alpha, max atom move = 1 2.21619e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90303 | 0.90303 | 0.90303 | 0.0 | 82.65 Neigh | 0.055594 | 0.055594 | 0.055594 | 0.0 | 5.09 Comm | 0.043622 | 0.043622 | 0.043622 | 0.0 | 3.99 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.08 Other | | 0.08936 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 118 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516727 -396.32067 -396.32067 -79.21283 306.41167 -55.830862 -488.2193 -396.32067 0 516800 -396.32228 -396.32228 5.1503474 2.9642063 7.4431085 5.0437275 -396.32228 0 516900 -396.3223 -396.3223 0.76491602 1.1062057 0.71843108 0.47011127 -396.3223 0 517000 -396.3223 -396.3223 0.02327331 0.027026573 0.014939704 0.027853653 -396.3223 0 517100 -396.3223 -396.3223 -2.3315276e-05 0.00063529678 0.00049155573 -0.0011967983 -396.3223 0 517200 -396.3223 -396.3223 1.2404638e-09 9.4361394e-09 1.733475e-09 -7.4482229e-09 -396.3223 0 517300 -396.3223 -396.3223 5.1352612e-09 8.5976057e-09 1.2162552e-09 5.5919226e-09 -396.3223 0 517371 -396.3223 -396.3223 7.8740542e-10 1.1582162e-09 1.1692378e-09 3.4762252e-11 -396.3223 0 Loop time of 0.797218 on 1 procs for 644 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 = -396.320673067 -396.322297623 -396.322297623 Force two-norm initial, final = 0.522178 1.95072e-12 Force max component initial, final = 0.426362 1.02099e-12 Final line search alpha, max atom move = 1 1.02099e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6836 | 0.6836 | 0.6836 | 0.0 | 85.75 Neigh | 0.02406 | 0.02406 | 0.02406 | 0.0 | 3.02 Comm | 0.018722 | 0.018722 | 0.018722 | 0.0 | 2.35 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.08 Other | | 0.07007 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 51 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517371 -396.41126 -396.41126 -53.979589 405.4408 -84.343873 -483.0357 -396.41126 0 517400 -396.41271 -396.41271 0.052178908 16.538749 -6.7850727 -9.5971395 -396.41271 0 517500 -396.41279 -396.41279 4.6940581 5.4804564 3.9043702 4.6973478 -396.41279 0 517600 -396.4128 -396.4128 -0.46139553 -2.3814434 1.0670392 -0.069782304 -396.4128 0 517700 -396.4128 -396.4128 -0.40058781 -1.0771509 0.90089917 -1.0255117 -396.4128 0 517800 -396.4128 -396.4128 -0.062647296 -0.089437591 -0.068003722 -0.030500575 -396.4128 0 517900 -396.4128 -396.4128 -8.0229208e-06 2.0846724e-05 -2.0802533e-05 -2.4112953e-05 -396.4128 0 518000 -396.4128 -396.4128 3.575205e-08 -3.5059428e-07 2.9084181e-06 -2.4505677e-06 -396.4128 0 518071 -396.4128 -396.4128 -7.3868312e-08 -2.0253125e-07 2.1155976e-07 -2.3063344e-07 -396.4128 0 Loop time of 1.37336 on 1 procs for 700 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.411258729 -396.412796024 -396.412796024 Force two-norm initial, final = 0.570566 3.70714e-10 Force max component initial, final = 0.42177 2.01419e-10 Final line search alpha, max atom move = 1 2.01419e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1759 | 1.1759 | 1.1759 | 0.0 | 85.62 Neigh | 0.024596 | 0.024596 | 0.024596 | 0.0 | 1.79 Comm | 0.064833 | 0.064833 | 0.064833 | 0.0 | 4.72 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.05 Other | | 0.1072 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518071 -396.49899 -396.49899 32.989884 490.3513 -133.7863 -257.59535 -396.49899 0 518100 -396.49946 -396.49946 -18.946795 -19.004738 -14.767884 -23.067763 -396.49946 0 518200 -396.49949 -396.49949 -3.4682169 -13.23855 2.5601347 0.27376495 -396.49949 0 518300 -396.49949 -396.49949 -0.18717066 -0.20722705 -0.21989747 -0.13438745 -396.49949 0 518400 -396.49949 -396.49949 -0.00021182293 -0.00029217857 -0.00032336653 -1.9923697e-05 -396.49949 0 518500 -396.49949 -396.49949 -5.7041912e-09 2.0430255e-08 -7.7156565e-09 -2.9827172e-08 -396.49949 0 518600 -396.49949 -396.49949 2.1387347e-09 8.1516155e-09 -1.4924803e-09 -2.4293107e-10 -396.49949 0 518643 -396.49949 -396.49949 -7.0287178e-09 -8.6988296e-09 -2.4827382e-09 -9.9045857e-09 -396.49949 0 Loop time of 1.11454 on 1 procs for 572 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.498985132 -396.499489218 -396.499489218 Force two-norm initial, final = 0.502908 1.20351e-11 Force max component initial, final = 0.428108 8.64881e-12 Final line search alpha, max atom move = 1 8.64881e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95934 | 0.95934 | 0.95934 | 0.0 | 86.08 Neigh | 0.031656 | 0.031656 | 0.031656 | 0.0 | 2.84 Comm | 0.032459 | 0.032459 | 0.032459 | 0.0 | 2.91 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.05 Other | | 0.09038 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 518643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518643 -396.56952 -396.56952 90.026583 499.5805 -181.65252 -47.84823 -396.56952 0 518700 -396.56963 -396.56963 -2.3158114 -1.5540761 1.4875262 -6.8808841 -396.56963 0 518800 -396.56963 -396.56963 -0.014057667 0.039491545 -0.010915951 -0.070748596 -396.56963 0 518900 -396.56963 -396.56963 -0.003227694 -0.01159781 -0.010087259 0.012001987 -396.56963 0 519000 -396.56963 -396.56963 1.0842786e-07 -9.8380699e-05 9.2831187e-05 5.8747954e-06 -396.56963 0 519100 -396.56963 -396.56963 -5.7148356e-09 1.1515573e-07 6.6895204e-08 -1.9919545e-07 -396.56963 0 519200 -396.56963 -396.56963 5.1569979e-09 2.1513865e-09 5.4832721e-09 7.8363353e-09 -396.56963 0 519259 -396.56963 -396.56963 -4.7888532e-09 -8.0356078e-09 -1.0377384e-08 4.046432e-09 -396.56963 0 Loop time of 1.20483 on 1 procs for 616 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.569518996 -396.569628676 -396.569628676 Force two-norm initial, final = 0.46624 1.21826e-11 Force max component initial, final = 0.436166 9.06257e-12 Final line search alpha, max atom move = 1 9.06257e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.036 | 1.036 | 1.036 | 0.0 | 85.99 Neigh | 0.0031111 | 0.0031111 | 0.0031111 | 0.0 | 0.26 Comm | 0.047993 | 0.047993 | 0.047993 | 0.0 | 3.98 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.05 Other | | 0.117 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519259 -396.61704 -396.61704 71.941057 408.8328 -199.42908 6.4194522 -396.61704 0 519300 -396.61711 -396.61711 0.055424413 0.13810422 0.0458444 -0.017675384 -396.61711 0 519357 -396.61711 -396.61711 -0.046375303 -0.067287115 0.0085624298 -0.080401225 -396.61711 0 Loop time of 0.137567 on 1 procs for 98 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.617038974 -396.617106475 -396.617106475 Force two-norm initial, final = 0.397212 9.21302e-05 Force max component initial, final = 0.356958 7.02046e-05 Final line search alpha, max atom move = 1 7.02046e-05 Iterations, force evaluations = 98 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1222 | 0.1222 | 0.1222 | 0.0 | 88.83 Neigh | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.89 Comm | 0.0032089 | 0.0032089 | 0.0032089 | 0.0 | 2.33 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.09 Other | | 0.0108 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519357 -396.64182 -396.64182 39.298451 294.94184 -180.03469 2.9882039 -396.64182 0 519400 -396.64186 -396.64186 -0.1395167 -0.37525518 0.12500099 -0.1682959 -396.64186 0 519500 -396.64186 -396.64186 -0.01105263 -0.012706615 -0.0065382247 -0.013913051 -396.64186 0 519571 -396.64186 -396.64186 4.5256367e-05 -4.3089633e-07 0.00011716426 1.9035743e-05 -396.64186 0 Loop time of 0.288975 on 1 procs for 214 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 = -396.641821571 -396.641862126 -396.641862126 Force two-norm initial, final = 0.301749 1.53454e-07 Force max component initial, final = 0.257531 1.02323e-07 Final line search alpha, max atom move = 1 1.02323e-07 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25846 | 0.25846 | 0.25846 | 0.0 | 89.44 Neigh | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.27 Comm | 0.0066605 | 0.0066605 | 0.0066605 | 0.0 | 2.30 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.09 Other | | 0.02276 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519571 -396.64589 -396.64589 22.962612 179.80508 -137.35686 26.439618 -396.64589 0 519600 -396.64592 -396.64592 -9.9560102 -5.8163411 -6.7557528 -17.295937 -396.64592 0 519700 -396.64592 -396.64592 -0.065161841 0.57204261 -0.69288617 -0.074641967 -396.64592 0 519800 -396.64592 -396.64592 0.32645932 0.54328248 0.3987409 0.037354593 -396.64592 0 519900 -396.64592 -396.64592 0.22186222 0.12374914 0.093490441 0.44834707 -396.64592 0 520000 -396.64592 -396.64592 0.03460275 0.043206677 0.03159653 0.029005044 -396.64592 0 520100 -396.64592 -396.64592 3.8305911e-05 -0.00011574646 8.8993902e-05 0.00014167029 -396.64592 0 520165 -396.64592 -396.64592 -1.0886414e-05 -1.3123635e-05 -5.4497266e-06 -1.408588e-05 -396.64592 0 Loop time of 0.79836 on 1 procs for 594 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.645893791 -396.645919247 -396.645919247 Force two-norm initial, final = 0.199137 1.81411e-08 Force max component initial, final = 0.157003 1.22997e-08 Final line search alpha, max atom move = 1 1.22997e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69595 | 0.69595 | 0.69595 | 0.0 | 87.17 Neigh | 0.0019858 | 0.0019858 | 0.0019858 | 0.0 | 0.25 Comm | 0.019534 | 0.019534 | 0.019534 | 0.0 | 2.45 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.10 Other | | 0.07992 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 520165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520165 -396.63054 -396.63054 26.820068 67.077137 -84.853827 98.236893 -396.63054 0 520200 -396.6306 -396.6306 1.3591789 1.8929304 0.713074 1.4715323 -396.6306 0 520300 -396.6306 -396.6306 1.3032943 3.4999737 -0.30017727 0.71008634 -396.6306 0 520400 -396.6306 -396.6306 1.1187231 0.42177618 2.2245322 0.70986088 -396.6306 0 520500 -396.6306 -396.6306 0.3380565 0.50638867 0.0023942077 0.50538663 -396.6306 0 520600 -396.6306 -396.6306 -0.039067759 0.018270506 -0.057587 -0.077886783 -396.6306 0 520700 -396.6306 -396.6306 -0.0075195659 -0.014818686 -0.0097712176 0.0020312056 -396.6306 0 520800 -396.6306 -396.6306 -0.0018868501 0.0018717037 -0.010957591 0.0034253367 -396.6306 0 Loop time of 1.11338 on 1 procs for 635 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.630544078 -396.630604908 -396.630604908 Force two-norm initial, final = 0.129609 1.17189e-05 Force max component initial, final = 0.0857806 9.56914e-06 Final line search alpha, max atom move = 1 9.56914e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96307 | 0.96307 | 0.96307 | 0.0 | 86.50 Neigh | 0.0071738 | 0.0071738 | 0.0071738 | 0.0 | 0.64 Comm | 0.042582 | 0.042582 | 0.042582 | 0.0 | 3.82 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.06 Other | | 0.09977 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520800 -396.59568 -396.59568 26.760042 -53.680846 -33.288471 167.24944 -396.59568 0 520900 -396.5958 -396.5958 -0.87345377 3.1160314 -0.22176109 -5.5146316 -396.5958 0 521000 -396.5958 -396.5958 0.022895013 0.18782857 0.10012717 -0.21927071 -396.5958 0 521100 -396.5958 -396.5958 0.065763984 0.023123628 0.099354444 0.074813879 -396.5958 0 521200 -396.5958 -396.5958 -0.038391029 -0.059499598 0.0024164939 -0.058089982 -396.5958 0 521300 -396.5958 -396.5958 2.7318258e-05 4.7456096e-06 4.7011362e-05 3.0197802e-05 -396.5958 0 521400 -396.5958 -396.5958 -9.1753993e-10 5.6713419e-09 4.8298903e-09 -1.3253852e-08 -396.5958 0 521499 -396.5958 -396.5958 -1.2054857e-09 4.1121594e-10 4.7374118e-10 -4.5014143e-09 -396.5958 0 Loop time of 0.906141 on 1 procs for 699 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.5956767 -396.595799297 -396.595799297 Force two-norm initial, final = 0.159713 5.19897e-12 Force max component initial, final = 0.146048 3.93052e-12 Final line search alpha, max atom move = 1 3.93052e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76622 | 0.76622 | 0.76622 | 0.0 | 84.56 Neigh | 0.012053 | 0.012053 | 0.012053 | 0.0 | 1.33 Comm | 0.035197 | 0.035197 | 0.035197 | 0.0 | 3.88 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.08 Other | | 0.09184 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 521499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521499 -396.54003 -396.54003 16.147515 -178.38177 12.269485 214.55484 -396.54003 0 521500 -396.54006 -396.54006 -29.52413 -39.189674 -2.188006 -47.19471 -396.54006 0 521600 -396.54021 -396.54021 -3.5193089 -16.245238 -9.7610108 15.448323 -396.54021 0 521700 -396.54021 -396.54021 -1.3577042 0.18217107 -2.6235529 -1.6317306 -396.54021 0 521800 -396.54021 -396.54021 -0.15663617 0.053001084 0.045680068 -0.56858966 -396.54021 0 521900 -396.54021 -396.54021 0.059511805 0.040851361 -0.05293282 0.19061687 -396.54021 0 522000 -396.54021 -396.54021 0.00043109054 -0.00045888519 0.0012901639 0.00046199288 -396.54021 0 522100 -396.54021 -396.54021 5.4415372e-07 -1.8719334e-07 -3.2061611e-06 5.0258156e-06 -396.54021 0 522200 -396.54021 -396.54021 -1.5152629e-09 2.4271359e-09 -7.6350264e-09 6.6210183e-10 -396.54021 0 522229 -396.54021 -396.54021 -1.3500035e-09 -2.6039633e-09 -1.0036975e-09 -4.4234956e-10 -396.54021 0 Loop time of 1.27173 on 1 procs for 730 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.540032727 -396.540207547 -396.540207547 Force two-norm initial, final = 0.247237 3.37329e-12 Force max component initial, final = 0.187363 2.27432e-12 Final line search alpha, max atom move = 1 2.27432e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1585 | 1.1585 | 1.1585 | 0.0 | 91.09 Neigh | 0.01697 | 0.01697 | 0.01697 | 0.0 | 1.33 Comm | 0.03301 | 0.03301 | 0.03301 | 0.0 | 2.60 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.06 Other | | 0.0624 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 522229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522229 -396.46264 -396.46264 22.965149 -277.501 52.513143 293.8833 -396.46264 0 522300 -396.46298 -396.46298 2.5433918 5.5948922 -4.3675262 6.4028093 -396.46298 0 522400 -396.46299 -396.46299 -1.5456258 -0.86015556 -4.6732432 0.89652134 -396.46299 0 522500 -396.46299 -396.46299 0.0097169072 -1.7884183 0.58322823 1.2343408 -396.46299 0 522600 -396.46299 -396.46299 1.8843424 0.40818323 4.2823861 0.96245792 -396.46299 0 522700 -396.46299 -396.46299 0.042085788 0.015046749 0.053388278 0.057822336 -396.46299 0 522800 -396.46299 -396.46299 0.00010797513 -1.5585304e-05 0.00012487361 0.00021463709 -396.46299 0 522900 -396.46299 -396.46299 1.4359262e-06 3.8107489e-06 7.2226128e-07 -2.2523152e-07 -396.46299 0 523000 -396.46299 -396.46299 -7.4308416e-08 -7.1024323e-09 -4.8864921e-07 2.728264e-07 -396.46299 0 523084 -396.46299 -396.46299 -7.6277927e-09 -1.9086378e-09 -7.2343422e-09 -1.3740398e-08 -396.46299 0 Loop time of 1.23276 on 1 procs for 855 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.462640694 -396.462987938 -396.462987938 Force two-norm initial, final = 0.361041 1.57296e-11 Force max component initial, final = 0.256644 1.19977e-11 Final line search alpha, max atom move = 1 1.19977e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0519 | 1.0519 | 1.0519 | 0.0 | 85.33 Neigh | 0.033681 | 0.033681 | 0.033681 | 0.0 | 2.73 Comm | 0.025146 | 0.025146 | 0.025146 | 0.0 | 2.04 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.07 Other | | 0.121 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 523084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523084 -396.3662 -396.3662 75.291157 -326.18039 84.6379 467.41596 -396.3662 0 523100 -396.36715 -396.36715 -16.634605 -8.8323184 -23.281149 -17.790346 -396.36715 0 523200 -396.36727 -396.36727 -3.8872429 -5.2374399 -0.80572517 -5.6185635 -396.36727 0 523300 -396.36727 -396.36727 -0.63750208 -0.75398573 -0.3436435 -0.81487701 -396.36727 0 523400 -396.36727 -396.36727 0.019032644 0.035328062 0.075541613 -0.053771743 -396.36727 0 523500 -396.36727 -396.36727 -0.22256003 -0.063427094 -0.25157278 -0.35268022 -396.36727 0 523600 -396.36727 -396.36727 -0.0010509259 -0.0062953882 0.0031583568 -1.5746205e-05 -396.36727 0 523700 -396.36727 -396.36727 -6.8697907e-05 -0.0001850825 5.8476285e-05 -7.9487506e-05 -396.36727 0 523764 -396.36727 -396.36727 -0.00010723003 -7.0483715e-05 -1.4159733e-05 -0.00023704665 -396.36727 0 Loop time of 1.30124 on 1 procs for 680 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.366202582 -396.367271742 -396.367271742 Force two-norm initial, final = 0.515718 2.31252e-07 Force max component initial, final = 0.408198 2.06982e-07 Final line search alpha, max atom move = 1 2.06982e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1643 | 1.1643 | 1.1643 | 0.0 | 89.48 Neigh | 0.013359 | 0.013359 | 0.013359 | 0.0 | 1.03 Comm | 0.02259 | 0.02259 | 0.02259 | 0.0 | 1.74 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.06 Other | | 0.09998 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 523764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523764 -396.31088 -396.31088 19.420537 35.52467 -263.74618 286.48312 -396.31088 0 523800 -396.31131 -396.31131 -49.408593 -60.539886 -50.310544 -37.375349 -396.31131 0 523900 -396.31133 -396.31133 -0.60046087 0.11889029 -1.0213996 -0.89887328 -396.31133 0 524000 -396.31133 -396.31133 -0.43905041 -0.73061495 -0.021196609 -0.56533966 -396.31133 0 524100 -396.31133 -396.31133 -0.45937805 -0.1800531 -0.86704722 -0.33103383 -396.31133 0 524200 -396.31133 -396.31133 -0.032921278 -0.030555113 -0.027272902 -0.040935818 -396.31133 0 524300 -396.31133 -396.31133 -5.0249676e-06 2.0994887e-05 -3.3510176e-05 -2.5596142e-06 -396.31133 0 524400 -396.31133 -396.31133 -3.7983353e-06 -6.4188286e-06 -1.8063039e-06 -3.1698734e-06 -396.31133 0 524500 -396.31133 -396.31133 5.1188755e-09 -3.2339596e-08 2.8742129e-08 1.8954094e-08 -396.31133 0 524600 -396.31133 -396.31133 -1.3140796e-07 -9.0388473e-08 -2.0011971e-07 -1.0371571e-07 -396.31133 0 524700 -396.31133 -396.31133 2.1466093e-09 -4.800687e-09 -8.7018628e-09 1.9942378e-08 -396.31133 0 524714 -396.31133 -396.31133 -5.0053664e-09 -1.9647414e-08 -6.0613264e-09 1.0692641e-08 -396.31133 0 Loop time of 1.69804 on 1 procs for 950 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 = -396.310880206 -396.311334742 -396.311334742 Force two-norm initial, final = 0.349487 2.24942e-11 Force max component initial, final = 0.250207 1.71594e-11 Final line search alpha, max atom move = 1 1.71594e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5129 | 1.5129 | 1.5129 | 0.0 | 89.10 Neigh | 0.031561 | 0.031561 | 0.031561 | 0.0 | 1.86 Comm | 0.041648 | 0.041648 | 0.041648 | 0.0 | 2.45 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.06 Other | | 0.1106 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 524714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524714 -396.19636 -396.19636 116.14946 -370.77285 51.839682 667.38153 -396.19636 0 524800 -396.19897 -396.19897 -3.3390391 2.3640449 -5.7482122 -6.6329499 -396.19897 0 524900 -396.19898 -396.19898 0.68169582 1.2763965 0.28267775 0.48601321 -396.19898 0 525000 -396.19898 -396.19898 0.2392506 -0.14767011 0.1095705 0.75585142 -396.19898 0 525100 -396.19898 -396.19898 0.0099356731 0.1375807 -0.36502082 0.25724713 -396.19898 0 525200 -396.19898 -396.19898 -0.043923906 -0.04135469 -0.062015316 -0.028401712 -396.19898 0 525300 -396.19898 -396.19898 -4.3126446e-07 5.7930832e-06 -1.0936423e-05 3.8495466e-06 -396.19898 0 525400 -396.19898 -396.19898 -2.1048007e-08 -5.2921489e-09 5.2757142e-08 -1.1060901e-07 -396.19898 0 525419 -396.19898 -396.19898 2.419332e-08 2.2773338e-08 2.6553625e-08 2.3252997e-08 -396.19898 0 Loop time of 1.22548 on 1 procs for 705 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.196360798 -396.198982232 -396.198982232 Force two-norm initial, final = 0.692712 4.51563e-11 Force max component initial, final = 0.582894 2.3193e-11 Final line search alpha, max atom move = 1 2.3193e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0763 | 1.0763 | 1.0763 | 0.0 | 87.82 Neigh | 0.039287 | 0.039287 | 0.039287 | 0.0 | 3.21 Comm | 0.024924 | 0.024924 | 0.024924 | 0.0 | 2.03 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.08 Other | | 0.08392 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525419 -396.0839 -396.0839 104.65654 -367.43483 63.386179 618.01827 -396.0839 0 525500 -396.08629 -396.08629 -1.9232264 3.6741586 -14.552098 5.1082599 -396.08629 0 525600 -396.08632 -396.08632 -5.8244473 -6.757411 -1.1066084 -9.6093226 -396.08632 0 525700 -396.08632 -396.08632 -1.478299 -2.4343317 0.24150673 -2.2420719 -396.08632 0 525800 -396.08632 -396.08632 0.061623884 0.043688138 -0.18025837 0.32144188 -396.08632 0 525900 -396.08632 -396.08632 -0.00021322814 0.00099845155 0.0012388083 -0.0028769443 -396.08632 0 526000 -396.08632 -396.08632 1.2998111e-06 -4.8294093e-06 -4.7593292e-06 1.3488172e-05 -396.08632 0 526076 -396.08632 -396.08632 1.1849792e-06 6.342222e-07 1.9617803e-06 9.5893495e-07 -396.08632 0 Loop time of 1.46599 on 1 procs for 657 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.083899422 -396.086322911 -396.086322911 Force two-norm initial, final = 0.654632 1.98856e-09 Force max component initial, final = 0.539855 1.71373e-09 Final line search alpha, max atom move = 1 1.71373e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2222 | 1.2222 | 1.2222 | 0.0 | 83.37 Neigh | 0.12633 | 0.12633 | 0.12633 | 0.0 | 8.62 Comm | 0.022364 | 0.022364 | 0.022364 | 0.0 | 1.53 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.05 Other | | 0.09427 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526076 -395.97732 -395.97732 122.99255 -283.99801 82.19799 570.77767 -395.97732 0 526100 -395.97933 -395.97933 -20.623958 -16.124733 -54.032587 8.2854453 -395.97933 0 526200 -395.97948 -395.97948 0.65026423 0.51254063 0.50383251 0.93441954 -395.97948 0 526300 -395.97948 -395.97948 0.0040300264 -0.019344769 0.052718809 -0.02128396 -395.97948 0 526400 -395.97948 -395.97948 0.00060169053 0.00079486831 0.00035474806 0.00065545522 -395.97948 0 526500 -395.97948 -395.97948 -4.33147e-08 -2.2326019e-08 -3.5109115e-08 -7.2508966e-08 -395.97948 0 526525 -395.97948 -395.97948 -6.0940174e-09 -1.7174151e-09 -8.6803581e-09 -7.8842791e-09 -395.97948 0 Loop time of 1.03271 on 1 procs for 449 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.977324007 -395.979483395 -395.979483395 Force two-norm initial, final = 0.585343 1.54904e-11 Force max component initial, final = 0.498658 7.58412e-12 Final line search alpha, max atom move = 1 7.58412e-12 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86028 | 0.86028 | 0.86028 | 0.0 | 83.30 Neigh | 0.027581 | 0.027581 | 0.027581 | 0.0 | 2.67 Comm | 0.030771 | 0.030771 | 0.030771 | 0.0 | 2.98 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.05 Other | | 0.1134 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 55 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 : 526525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526525 -395.88335 -395.88335 133.51387 -202.92218 86.929461 516.53434 -395.88335 0 526600 -395.88512 -395.88512 -1.5101972 11.468165 -19.497256 3.498499 -395.88512 0 526700 -395.88512 -395.88512 0.57280245 0.42956014 0.91345853 0.37538869 -395.88512 0 526800 -395.88512 -395.88512 0.42196635 0.12556958 1.0558279 0.084501591 -395.88512 0 526900 -395.88512 -395.88512 -0.4589414 -0.62246052 -0.38648899 -0.36787469 -395.88512 0 527000 -395.88512 -395.88512 0.00029449138 -0.00054169248 -0.0029414752 0.0043666418 -395.88512 0 527100 -395.88512 -395.88512 -6.0154075e-07 -1.8574827e-06 -2.0875996e-06 2.1404601e-06 -395.88512 0 527200 -395.88512 -395.88512 1.108239e-07 7.5906745e-09 1.0994282e-07 2.1493821e-07 -395.88512 0 527300 -395.88512 -395.88512 -2.3045074e-08 4.9949958e-08 -1.0026782e-07 -1.8817358e-08 -395.88512 0 527379 -395.88512 -395.88512 -1.327546e-09 -4.6902275e-09 4.9209578e-10 2.1549365e-10 -395.88512 0 Loop time of 1.28055 on 1 procs for 854 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.883352657 -395.885124779 -395.885124779 Force two-norm initial, final = 0.512106 5.70547e-12 Force max component initial, final = 0.451342 4.09958e-12 Final line search alpha, max atom move = 1 4.09958e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0953 | 1.0953 | 1.0953 | 0.0 | 85.54 Neigh | 0.018542 | 0.018542 | 0.018542 | 0.0 | 1.45 Comm | 0.050994 | 0.050994 | 0.050994 | 0.0 | 3.98 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.06 Other | | 0.1147 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 527379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527379 -395.80707 -395.80707 93.744968 -217.8374 70.82591 428.24639 -395.80707 0 527400 -395.80811 -395.80811 39.737823 49.523067 3.2565965 66.433805 -395.80811 0 527500 -395.80822 -395.80822 5.7076552 -2.1393997 7.4657996 11.796566 -395.80822 0 527600 -395.80823 -395.80823 2.8378005 3.4673333 0.66045053 4.3856176 -395.80823 0 527700 -395.80823 -395.80823 2.0236145 -0.75648881 3.1696229 3.6577093 -395.80823 0 527800 -395.80823 -395.80823 -0.080497511 0.22366855 -0.032393367 -0.43276771 -395.80823 0 527900 -395.80823 -395.80823 -3.0981633e-05 0.00014298378 -0.00015100408 -8.4924599e-05 -395.80823 0 528000 -395.80823 -395.80823 -3.8492079e-05 -4.0779982e-05 -5.2984192e-05 -2.1712064e-05 -395.80823 0 528009 -395.80823 -395.80823 7.559422e-06 7.1230059e-06 7.1454392e-06 8.4098209e-06 -395.80823 0 Loop time of 0.789504 on 1 procs for 630 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.807066621 -395.808228251 -395.808228251 Force two-norm initial, final = 0.439334 1.32568e-08 Force max component initial, final = 0.374265 7.34921e-09 Final line search alpha, max atom move = 1 7.34921e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64207 | 0.64207 | 0.64207 | 0.0 | 81.33 Neigh | 0.064147 | 0.064147 | 0.064147 | 0.0 | 8.13 Comm | 0.017184 | 0.017184 | 0.017184 | 0.0 | 2.18 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.08 Other | | 0.06534 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528009 -395.74994 -395.74994 18.634276 -310.58057 53.215669 313.26773 -395.74994 0 528100 -395.7505 -395.7505 1.322029 -7.628765 9.3290043 2.2658477 -395.7505 0 528200 -395.7505 -395.7505 2.3888408 1.8829603 0.78943617 4.4941259 -395.7505 0 528300 -395.7505 -395.7505 -0.36999196 -0.79445218 -0.25778423 -0.057739474 -395.7505 0 528400 -395.7505 -395.7505 0.059037857 0.064720442 0.054934642 0.057458488 -395.7505 0 528500 -395.7505 -395.7505 -4.367682e-05 -0.00026712747 0.00028370194 -0.00014760492 -395.7505 0 528508 -395.7505 -395.7505 -0.00034963078 -0.00082385167 -0.00015250013 -7.2540544e-05 -395.7505 0 Loop time of 0.532942 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.749944084 -395.750503361 -395.750503361 Force two-norm initial, final = 0.395044 7.36459e-07 Force max component initial, final = 0.273821 7.20304e-07 Final line search alpha, max atom move = 1 7.20304e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.446 | 0.446 | 0.446 | 0.0 | 83.69 Neigh | 0.02495 | 0.02495 | 0.02495 | 0.0 | 4.68 Comm | 0.015518 | 0.015518 | 0.015518 | 0.0 | 2.91 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.10 Other | | 0.04586 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528508 -395.71292 -395.71292 5.403838 -254.49441 40.034742 230.67118 -395.71292 0 528600 -395.71316 -395.71316 -0.031219412 0.036309984 -0.057108943 -0.072859275 -395.71316 0 528700 -395.71316 -395.71316 -0.13320065 -0.095295057 -0.19803521 -0.10627167 -395.71316 0 528800 -395.71316 -395.71316 0.018199495 -0.042833111 0.11720775 -0.019776151 -395.71316 0 528867 -395.71316 -395.71316 0.012357509 0.1071589 -0.09202185 0.021935479 -395.71316 0 Loop time of 0.589781 on 1 procs for 359 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.712917635 -395.713162916 -395.713162916 Force two-norm initial, final = 0.305171 0.000127722 Force max component initial, final = 0.222465 9.36919e-05 Final line search alpha, max atom move = 1 9.36919e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5162 | 0.5162 | 0.5162 | 0.0 | 87.52 Neigh | 0.016325 | 0.016325 | 0.016325 | 0.0 | 2.77 Comm | 0.01056 | 0.01056 | 0.01056 | 0.0 | 1.79 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.06 Other | | 0.04627 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528867 -395.69841 -395.69841 36.421134 -81.01658 26.487692 163.79229 -395.69841 0 528900 -395.69849 -395.69849 0.50590039 1.6270423 -0.85580147 0.74646037 -395.69849 0 529000 -395.69849 -395.69849 -0.93775204 -1.1794515 -0.41317668 -1.2206279 -395.69849 0 529100 -395.69849 -395.69849 -4.0678114 -4.4917011 -2.2674808 -5.4442523 -395.69849 0 529200 -395.6985 -395.6985 -0.3084617 -0.94311301 -0.019799049 0.037526971 -395.6985 0 529300 -395.6985 -395.6985 -0.030782706 0.085579394 -0.16417114 -0.013756377 -395.6985 0 529400 -395.6985 -395.6985 -0.017807304 -0.02625406 -0.0015344973 -0.025633356 -395.6985 0 529500 -395.6985 -395.6985 -0.003615533 -0.0012585292 -0.0053765253 -0.0042115444 -395.6985 0 529600 -395.6985 -395.6985 -0.00058107838 -0.00058652506 -0.00058180771 -0.00057490236 -395.6985 0 529700 -395.6985 -395.6985 -5.3915427e-09 -8.7950251e-09 -3.6717608e-08 2.9338005e-08 -395.6985 0 529790 -395.6985 -395.6985 8.2197461e-09 8.9084869e-09 8.4421021e-09 7.3086492e-09 -395.6985 0 Loop time of 1.15876 on 1 procs for 923 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 = -395.698411362 -395.698495589 -395.698495589 Force two-norm initial, final = 0.162725 1.25824e-11 Force max component initial, final = 0.143186 7.78858e-12 Final line search alpha, max atom move = 1 7.78858e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.032 | 1.032 | 1.032 | 0.0 | 89.06 Neigh | 0.0064602 | 0.0064602 | 0.0064602 | 0.0 | 0.56 Comm | 0.027395 | 0.027395 | 0.027395 | 0.0 | 2.36 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.09 Other | | 0.09166 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 529790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529790 -395.70776 -395.70776 68.300919 112.94759 11.152377 80.802786 -395.70776 0 529800 -395.70777 -395.70777 14.150496 6.2937023 -12.142258 48.300044 -395.70777 0 529900 -395.70778 -395.70778 0.50312042 0.0020548429 0.91103423 0.5962722 -395.70778 0 530000 -395.70778 -395.70778 0.33364504 0.090093748 -0.089901527 1.0007429 -395.70778 0 530100 -395.70778 -395.70778 0.17777135 0.16299663 -0.04055619 0.41087362 -395.70778 0 530200 -395.70778 -395.70778 -0.0018969217 -0.031011015 0.0020086206 0.023311629 -395.70778 0 530300 -395.70778 -395.70778 -3.2807054e-06 4.4390984e-06 -6.0018583e-05 4.5737368e-05 -395.70778 0 530353 -395.70778 -395.70778 -0.00010998845 -0.00010310305 -0.00013653101 -9.033129e-05 -395.70778 0 Loop time of 0.73448 on 1 procs for 563 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.707757554 -395.70777916 -395.70777916 Force two-norm initial, final = 0.122533 1.69378e-07 Force max component initial, final = 0.098743 1.1937e-07 Final line search alpha, max atom move = 1 1.1937e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64503 | 0.64503 | 0.64503 | 0.0 | 87.82 Neigh | 0.0066299 | 0.0066299 | 0.0066299 | 0.0 | 0.90 Comm | 0.016413 | 0.016413 | 0.016413 | 0.0 | 2.23 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.09 Other | | 0.06561 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 530353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530353 -395.74038 -395.74038 66.668926 249.56809 -7.5228819 -42.038429 -395.74038 0 530400 -395.74048 -395.74048 4.6573862 12.379233 -5.3253174 6.9182425 -395.74048 0 530500 -395.74049 -395.74049 0.91244535 -0.34792504 1.3571615 1.7280996 -395.74049 0 530600 -395.74049 -395.74049 -0.014896775 -0.0088584833 -0.017506778 -0.018325062 -395.74049 0 530700 -395.74049 -395.74049 0.00022873267 -0.00081910298 -0.0016116596 0.0031169606 -395.74049 0 530800 -395.74049 -395.74049 5.4616406e-08 -1.6360811e-07 -2.6372146e-07 5.9117878e-07 -395.74049 0 530838 -395.74049 -395.74049 -3.0040056e-08 -2.6998241e-08 -2.4153006e-08 -3.8968921e-08 -395.74049 0 Loop time of 0.551449 on 1 procs for 485 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 = -395.740376332 -395.740485927 -395.740485927 Force two-norm initial, final = 0.224312 5.25542e-11 Force max component initial, final = 0.218193 3.40724e-11 Final line search alpha, max atom move = 1 3.40724e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47576 | 0.47576 | 0.47576 | 0.0 | 86.28 Neigh | 0.00913 | 0.00913 | 0.00913 | 0.0 | 1.66 Comm | 0.015433 | 0.015433 | 0.015433 | 0.0 | 2.80 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.10 Other | | 0.05046 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 530838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530838 -395.79498 -395.79498 -5.7619779 240.62301 -32.597475 -225.31146 -395.79498 0 530900 -395.79552 -395.79552 -12.447871 -23.456338 3.618339 -17.505613 -395.79552 0 531000 -395.79553 -395.79553 0.06362305 -1.2178042 -3.0794225 4.4880958 -395.79553 0 531100 -395.79553 -395.79553 -1.2319961 -3.8511779 0.81209378 -0.65690422 -395.79553 0 531200 -395.79553 -395.79553 0.4483549 0.54032121 0.39675305 0.40799043 -395.79553 0 531300 -395.79553 -395.79553 0.010261939 0.034299948 -0.026792985 0.023278854 -395.79553 0 531400 -395.79553 -395.79553 2.804906e-05 -3.8869013e-05 4.1332384e-05 8.1683809e-05 -395.79553 0 531500 -395.79553 -395.79553 1.1842592e-07 -1.6262698e-07 -8.0205816e-09 5.2592532e-07 -395.79553 0 531548 -395.79553 -395.79553 3.473723e-09 -4.0529369e-09 2.2812653e-08 -8.3385475e-09 -395.79553 0 Loop time of 1.06349 on 1 procs for 710 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 = -395.79498489 -395.795531782 -395.795531782 Force two-norm initial, final = 0.299241 6.27781e-11 Force max component initial, final = 0.210375 1.99444e-11 Final line search alpha, max atom move = 1 1.99444e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90461 | 0.90461 | 0.90461 | 0.0 | 85.06 Neigh | 0.023127 | 0.023127 | 0.023127 | 0.0 | 2.17 Comm | 0.037336 | 0.037336 | 0.037336 | 0.0 | 3.51 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.07 Other | | 0.09751 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 531548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531548 -395.87166 -395.87166 -127.43487 126.81841 -65.437125 -443.6859 -395.87166 0 531600 -395.87305 -395.87305 -22.808194 -50.883367 -18.515238 0.97402261 -395.87305 0 531700 -395.87316 -395.87316 14.184262 1.6558229 15.33891 25.558053 -395.87316 0 531800 -395.87316 -395.87316 -0.78795714 0.58170515 -1.5241881 -1.4213884 -395.87316 0 531900 -395.87316 -395.87316 2.7255841 2.7388328 3.4825822 1.9553373 -395.87316 0 532000 -395.87316 -395.87316 -0.0032865711 0.042542508 -0.035416052 -0.01698617 -395.87316 0 532100 -395.87316 -395.87316 -2.4246535e-05 -3.4594347e-05 0.000124561 -0.00016270625 -395.87316 0 532200 -395.87316 -395.87316 5.5051328e-06 -4.1688259e-07 -1.2239519e-05 2.91718e-05 -395.87316 0 532300 -395.87316 -395.87316 -5.5678822e-07 2.2324993e-06 -3.2606669e-06 -6.4219703e-07 -395.87316 0 532400 -395.87316 -395.87316 -7.8974018e-09 -4.3032491e-09 2.7869051e-08 -4.7258007e-08 -395.87316 0 532487 -395.87316 -395.87316 -1.5497458e-08 -1.7310433e-08 -1.4219906e-08 -1.4962037e-08 -395.87316 0 Loop time of 1.1243 on 1 procs for 939 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 = -395.871656399 -395.873164056 -395.873164056 Force two-norm initial, final = 0.425516 2.71633e-11 Force max component initial, final = 0.387879 1.51286e-11 Final line search alpha, max atom move = 1 1.51286e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94361 | 0.94361 | 0.94361 | 0.0 | 83.93 Neigh | 0.046794 | 0.046794 | 0.046794 | 0.0 | 4.16 Comm | 0.03066 | 0.03066 | 0.03066 | 0.0 | 2.73 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.09 Other | | 0.1021 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532487 -395.96956 -395.96956 -175.39005 145.52183 -80.528827 -591.16316 -395.96956 0 532500 -395.97148 -395.97148 14.345796 -10.913405 -22.752303 76.703095 -395.97148 0 532600 -395.97194 -395.97194 1.3177665 1.4936173 0.97626196 1.4834202 -395.97194 0 532700 -395.97194 -395.97194 0.32437066 0.19887082 0.38557272 0.38866845 -395.97194 0 532800 -395.97194 -395.97194 -0.011171908 0.030315841 -0.038501617 -0.02532995 -395.97194 0 532900 -395.97194 -395.97194 0.0030795201 0.0032688556 0.0030971734 0.0028725314 -395.97194 0 533000 -395.97194 -395.97194 2.1915049e-08 4.3281562e-07 3.5823349e-07 -7.2530396e-07 -395.97194 0 533099 -395.97194 -395.97194 1.3973462e-09 1.2658975e-09 -2.6275409e-09 5.5536821e-09 -395.97194 0 Loop time of 1.36102 on 1 procs for 612 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.969564659 -395.97194129 -395.97194129 Force two-norm initial, final = 0.558851 7.38175e-12 Force max component initial, final = 0.516694 4.85446e-12 Final line search alpha, max atom move = 1 4.85446e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0867 | 1.0867 | 1.0867 | 0.0 | 79.85 Neigh | 0.074467 | 0.074467 | 0.074467 | 0.0 | 5.47 Comm | 0.047952 | 0.047952 | 0.047952 | 0.0 | 3.52 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.05 Other | | 0.1511 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 57 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 : 533099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533099 -396.08362 -396.08362 -150.29777 269.08633 -68.777537 -651.2021 -396.08362 0 533100 -396.08375 -396.08375 185.9398 272.16831 156.7808 128.87029 -396.08375 0 533200 -396.08637 -396.08637 -11.828834 3.3377416 -37.484579 -1.3396648 -396.08637 0 533300 -396.08638 -396.08638 -1.4654487 -3.378574 -0.80372938 -0.21404273 -396.08638 0 533400 -396.08638 -396.08638 -0.83018884 -0.39996473 -0.41697106 -1.6736307 -396.08638 0 533500 -396.08638 -396.08638 -0.27050623 -0.19015119 -0.27986415 -0.34150336 -396.08638 0 533600 -396.08638 -396.08638 -0.0068778573 0.0069735871 -0.040073676 0.012466517 -396.08638 0 533700 -396.08638 -396.08638 1.3812508e-06 6.6431404e-07 0.00011661128 -0.00011313184 -396.08638 0 533800 -396.08638 -396.08638 5.7279305e-08 -1.4771698e-06 -1.7095566e-07 1.8199634e-06 -396.08638 0 533900 -396.08638 -396.08638 -1.4181736e-08 -1.5766333e-08 4.8476138e-08 -7.5255014e-08 -396.08638 0 533961 -396.08638 -396.08638 -1.7305627e-08 -2.7997441e-08 -1.3743352e-08 -1.0176088e-08 -396.08638 0 Loop time of 1.4286 on 1 procs for 862 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.083618433 -396.086379712 -396.086379712 Force two-norm initial, final = 0.642012 2.88506e-11 Force max component initial, final = 0.56902 2.44532e-11 Final line search alpha, max atom move = 1 2.44532e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1803 | 1.1803 | 1.1803 | 0.0 | 82.62 Neigh | 0.10231 | 0.10231 | 0.10231 | 0.0 | 7.16 Comm | 0.02967 | 0.02967 | 0.02967 | 0.0 | 2.08 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.07 Other | | 0.1151 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 63 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 : 533961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533961 -396.20586 -396.20586 -104.85882 387.16429 -45.366179 -656.37457 -396.20586 0 534000 -396.20857 -396.20857 79.916566 116.72702 30.588185 92.434491 -396.20857 0 534100 -396.20867 -396.20867 -1.3527162 -2.556099 1.5600337 -3.0620833 -396.20867 0 534200 -396.20868 -396.20868 -0.31232435 -0.61335012 -0.32344044 -0.00018248005 -396.20868 0 534300 -396.20868 -396.20868 -0.18871152 -0.1734748 -0.007330371 -0.38532939 -396.20868 0 534400 -396.20868 -396.20868 -0.00076929582 -0.0011846508 -0.0022633282 0.0011400915 -396.20868 0 534500 -396.20868 -396.20868 -0.00047166936 -0.00039058964 -0.00067005449 -0.00035436396 -396.20868 0 534600 -396.20868 -396.20868 -6.9096929e-07 -3.6525497e-07 -6.6626174e-07 -1.0413912e-06 -396.20868 0 534700 -396.20868 -396.20868 -6.5448638e-08 -9.3866733e-08 -2.4222865e-08 -7.8256317e-08 -396.20868 0 534800 -396.20868 -396.20868 -3.2849808e-09 -2.60729e-09 6.6900152e-09 -1.3937668e-08 -396.20868 0 534900 -396.20868 -396.20868 -2.1554321e-09 -4.5766195e-10 -1.669486e-09 -4.3391484e-09 -396.20868 0 534901 -396.20868 -396.20868 1.0638005e-09 1.1107594e-09 1.8031002e-09 2.7754195e-10 -396.20868 0 Loop time of 1.28173 on 1 procs for 940 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.205859899 -396.208675319 -396.208675319 Force two-norm initial, final = 0.690191 2.94751e-12 Force max component initial, final = 0.573409 1.57508e-12 Final line search alpha, max atom move = 1 1.57508e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.083 | 1.083 | 1.083 | 0.0 | 84.50 Neigh | 0.023609 | 0.023609 | 0.023609 | 0.0 | 1.84 Comm | 0.032248 | 0.032248 | 0.032248 | 0.0 | 2.52 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.09 Other | | 0.1415 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 534901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534901 -396.32858 -396.32858 -87.608165 403.94928 -30.333293 -636.44048 -396.32858 0 535000 -396.33116 -396.33116 -15.794612 -11.635554 -8.8700411 -26.878241 -396.33116 0 535100 -396.33116 -396.33116 1.0864126 0.67169262 0.9665819 1.6209632 -396.33116 0 535200 -396.33116 -396.33116 -0.46277151 0.40620122 -0.57637302 -1.2181427 -396.33116 0 535300 -396.33116 -396.33116 -0.051429396 -0.082212811 -0.057963411 -0.014111966 -396.33116 0 535400 -396.33116 -396.33116 -0.0009139218 0.0054833928 -0.0025730655 -0.0056520928 -396.33116 0 535500 -396.33116 -396.33116 0.00010479925 9.4110353e-05 0.00014745912 7.282827e-05 -396.33116 0 535600 -396.33116 -396.33116 5.1492292e-09 1.4087865e-07 -3.2762225e-07 2.0219128e-07 -396.33116 0 535700 -396.33116 -396.33116 -8.7277816e-09 -6.6725544e-09 -1.009944e-08 -9.4113501e-09 -396.33116 0 535746 -396.33116 -396.33116 6.6085048e-09 1.7391172e-08 3.3115714e-09 -8.7722904e-10 -396.33116 0 Loop time of 1.2846 on 1 procs for 845 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 = -396.328575053 -396.331163313 -396.331163313 Force two-norm initial, final = 0.682162 1.80875e-11 Force max component initial, final = 0.555899 1.51833e-11 Final line search alpha, max atom move = 1 1.51833e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1086 | 1.1086 | 1.1086 | 0.0 | 86.30 Neigh | 0.03567 | 0.03567 | 0.03567 | 0.0 | 2.78 Comm | 0.030315 | 0.030315 | 0.030315 | 0.0 | 2.36 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.08 Other | | 0.1088 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535746 -396.44348 -396.44348 -29.119464 376.60808 -2.5317666 -461.43471 -396.44348 0 535800 -396.44464 -396.44464 -11.713285 -22.713842 22.61974 -35.045752 -396.44464 0 535900 -396.44469 -396.44469 -5.6201889 -10.650221 0.89569193 -7.1060376 -396.44469 0 536000 -396.44469 -396.44469 1.0468376 1.4919174 -0.51447727 2.1630727 -396.44469 0 536100 -396.44469 -396.44469 -1.256645 -1.5520988 -0.79630992 -1.4215262 -396.44469 0 536200 -396.44469 -396.44469 0.005648841 0.029513308 0.0068271819 -0.019393967 -396.44469 0 536300 -396.44469 -396.44469 0.00075486982 0.040224362 -0.0081898887 -0.029769864 -396.44469 0 536353 -396.44469 -396.44469 -0.00031884186 -0.039599864 -0.0016657456 0.040309084 -396.44469 0 Loop time of 0.739529 on 1 procs for 607 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 = -396.443480814 -396.444689198 -396.444689198 Force two-norm initial, final = 0.534883 5.06573e-05 Force max component initial, final = 0.402986 3.52104e-05 Final line search alpha, max atom move = 1 3.52104e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60396 | 0.60396 | 0.60396 | 0.0 | 81.67 Neigh | 0.047304 | 0.047304 | 0.047304 | 0.0 | 6.40 Comm | 0.022417 | 0.022417 | 0.022417 | 0.0 | 3.03 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.09 Other | | 0.06502 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536353 -396.53937 -396.53937 15.614674 316.57289 49.031244 -318.76011 -396.53937 0 536400 -396.53981 -396.53981 4.1550274 8.0388719 0.34700389 4.0792064 -396.53981 0 536500 -396.53983 -396.53983 0.53274245 0.90188469 -0.12708003 0.82342268 -396.53983 0 536600 -396.53983 -396.53983 -0.53555409 -0.36072101 -1.1895672 -0.056374082 -396.53983 0 536700 -396.53983 -396.53983 -0.18966377 -0.59161621 -0.070991651 0.093616535 -396.53983 0 536800 -396.53983 -396.53983 -0.0094834287 -0.083004556 0.0933137 -0.03875943 -396.53983 0 536900 -396.53983 -396.53983 -0.0027795868 0.0043177285 -0.00022555679 -0.012430932 -396.53983 0 537000 -396.53983 -396.53983 -0.024514638 -0.013665759 -0.023895239 -0.035982916 -396.53983 0 537100 -396.53983 -396.53983 -0.0053208998 -0.0033112907 -0.00271867 -0.0099327389 -396.53983 0 537200 -396.53983 -396.53983 2.1808611e-08 -8.2367993e-07 6.0779346e-07 2.813123e-07 -396.53983 0 537259 -396.53983 -396.53983 -5.8050304e-09 -1.4626637e-08 -7.4291266e-09 4.6406725e-09 -396.53983 0 Loop time of 1.49233 on 1 procs for 906 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 = -396.53937356 -396.539825767 -396.539825767 Force two-norm initial, final = 0.400531 2.74715e-11 Force max component initial, final = 0.27837 1.27703e-11 Final line search alpha, max atom move = 1 1.27703e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2545 | 1.2545 | 1.2545 | 0.0 | 84.06 Neigh | 0.035504 | 0.035504 | 0.035504 | 0.0 | 2.38 Comm | 0.041644 | 0.041644 | 0.041644 | 0.0 | 2.79 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.06 Other | | 0.1596 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 537259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537259 -396.61285 -396.61285 -1.4153129 192.57202 98.592344 -295.4103 -396.61285 0 537300 -396.61314 -396.61314 3.4798115 9.4178176 12.446634 -11.425017 -396.61314 0 537400 -396.61318 -396.61318 0.31859244 2.5575998 1.0217058 -2.6235282 -396.61318 0 537500 -396.61318 -396.61318 2.5993417 3.2416488 0.7600007 3.7963755 -396.61318 0 537600 -396.61318 -396.61318 -0.36895274 -1.14538 0.25451241 -0.21599059 -396.61318 0 537700 -396.61318 -396.61318 0.00095260625 0.00099611475 0.001142051 0.00071965298 -396.61318 0 537800 -396.61318 -396.61318 6.4653677e-07 -2.666569e-05 4.5929564e-05 -1.7324264e-05 -396.61318 0 537841 -396.61318 -396.61318 4.6793075e-08 7.7920423e-07 -1.8056483e-06 1.1668233e-06 -396.61318 0 Loop time of 0.809529 on 1 procs for 582 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.612845119 -396.613178939 -396.613178939 Force two-norm initial, final = 0.3238 2.0041e-09 Force max component initial, final = 0.257976 1.57676e-09 Final line search alpha, max atom move = 1 1.57676e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69274 | 0.69274 | 0.69274 | 0.0 | 85.57 Neigh | 0.047054 | 0.047054 | 0.047054 | 0.0 | 5.81 Comm | 0.017811 | 0.017811 | 0.017811 | 0.0 | 2.20 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.07 Other | | 0.05121 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537841 -396.66477 -396.66477 -24.849952 52.27318 146.49868 -273.32172 -396.66477 0 537900 -396.66506 -396.66506 -16.752821 -22.891059 -12.721675 -14.645729 -396.66506 0 538000 -396.66507 -396.66507 -0.97822271 0.10094305 -1.0316719 -2.0039393 -396.66507 0 538100 -396.66507 -396.66507 -0.82718695 -1.1531427 -0.29662197 -1.0317962 -396.66507 0 538200 -396.66507 -396.66507 -0.04291327 -0.48375636 -0.29402132 0.64903787 -396.66507 0 538300 -396.66507 -396.66507 0.00012166382 0.00057398767 0.00047202781 -0.00068102403 -396.66507 0 538400 -396.66507 -396.66507 5.2287506e-06 2.4426477e-06 1.3260585e-05 -1.6980659e-08 -396.66507 0 538500 -396.66507 -396.66507 1.5398559e-08 2.1510979e-08 1.5946473e-08 8.7382241e-09 -396.66507 0 538600 -396.66507 -396.66507 6.083771e-09 1.5440636e-08 5.9969311e-10 2.2109839e-09 -396.66507 0 538614 -396.66507 -396.66507 8.076e-09 2.2637951e-08 1.4709973e-09 1.1905148e-10 -396.66507 0 Loop time of 0.927552 on 1 procs for 773 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 = -396.664767393 -396.66507297 -396.66507297 Force two-norm initial, final = 0.278515 2.14541e-11 Force max component initial, final = 0.23868 1.97668e-11 Final line search alpha, max atom move = 1 1.97668e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80136 | 0.80136 | 0.80136 | 0.0 | 86.39 Neigh | 0.010479 | 0.010479 | 0.010479 | 0.0 | 1.13 Comm | 0.020852 | 0.020852 | 0.020852 | 0.0 | 2.25 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.08 Other | | 0.09394 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 538614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538614 -396.69602 -396.69602 -25.813221 -70.778836 194.83894 -201.49977 -396.69602 0 538700 -396.69622 -396.69622 0.31871338 2.9545491 2.6046395 -4.6030484 -396.69622 0 538800 -396.69622 -396.69622 0.05430765 0.29194103 -0.144001 0.014982921 -396.69622 0 538900 -396.69622 -396.69622 0.04819516 0.051528288 0.08617127 0.0068859208 -396.69622 0 538929 -396.69622 -396.69622 -0.030832901 -0.039511904 -0.038211163 -0.014775636 -396.69622 0 Loop time of 0.314043 on 1 procs for 315 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.69602344 -396.696218558 -396.696218558 Force two-norm initial, final = 0.255037 5.7748e-05 Force max component initial, final = 0.175953 3.45025e-05 Final line search alpha, max atom move = 1 3.45025e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26449 | 0.26449 | 0.26449 | 0.0 | 84.22 Neigh | 0.01437 | 0.01437 | 0.01437 | 0.0 | 4.58 Comm | 0.0089669 | 0.0089669 | 0.0089669 | 0.0 | 2.86 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.09 Other | | 0.02586 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 538929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538929 -396.70632 -396.70632 -9.753848 -175.86242 236.34847 -89.747591 -396.70632 0 539000 -396.70639 -396.70639 -4.4357672 -4.6240719 -4.2067689 -4.4764609 -396.70639 0 539100 -396.70639 -396.70639 -3.0900419 -1.8615547 -4.9303898 -2.4781811 -396.70639 0 539200 -396.7064 -396.7064 1.5308367 0.77519516 2.9271056 0.89020947 -396.7064 0 539300 -396.7064 -396.7064 -0.7242473 -1.1898752 0.14196394 -1.1248306 -396.7064 0 539400 -396.7064 -396.7064 -0.043557913 -0.047045572 0.068959172 -0.15258734 -396.7064 0 539500 -396.7064 -396.7064 0.044017816 0.072902548 0.023650737 0.035500162 -396.7064 0 539600 -396.7064 -396.7064 0.0034217921 0.0021813129 -0.015844479 0.023928542 -396.7064 0 539700 -396.7064 -396.7064 -0.00024907871 -0.00028811245 -0.00016468715 -0.00029443654 -396.7064 0 539800 -396.7064 -396.7064 -4.3842642e-09 -5.8932392e-08 2.2978078e-08 2.2801522e-08 -396.7064 0 539837 -396.7064 -396.7064 5.1549736e-09 9.4942994e-09 3.6588296e-09 2.3117919e-09 -396.7064 0 Loop time of 0.874591 on 1 procs for 908 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.70632016 -396.706396409 -396.706396409 Force two-norm initial, final = 0.26963 1.36253e-11 Force max component initial, final = 0.206374 8.2912e-12 Final line search alpha, max atom move = 1 8.2912e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77208 | 0.77208 | 0.77208 | 0.0 | 88.28 Neigh | 0.0032122 | 0.0032122 | 0.0032122 | 0.0 | 0.37 Comm | 0.023412 | 0.023412 | 0.023412 | 0.0 | 2.68 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.10 Other | | 0.07487 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539837 -396.69432 -396.69432 -4.3569223 -273.47894 255.14033 5.2678495 -396.69432 0 539900 -396.69438 -396.69438 0.80812602 0.66122174 0.76078259 1.0023737 -396.69438 0 539970 -396.69438 -396.69438 0.053798631 0.028077387 0.17174141 -0.038422898 -396.69438 0 Loop time of 0.254709 on 1 procs for 133 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.694323759 -396.694377877 -396.694377877 Force two-norm initial, final = 0.326725 0.000222464 Force max component initial, final = 0.238792 0.000149927 Final line search alpha, max atom move = 1 0.000149927 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21395 | 0.21395 | 0.21395 | 0.0 | 84.00 Neigh | 0.0021591 | 0.0021591 | 0.0021591 | 0.0 | 0.85 Comm | 0.027475 | 0.027475 | 0.027475 | 0.0 | 10.79 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.05 Other | | 0.01098 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539970 -396.6587 -396.6587 -29.93258 -380.94499 231.69532 59.451934 -396.6587 0 540000 -396.65877 -396.65877 0.48440813 0.70655924 0.59189152 0.15477362 -396.65877 0 540100 -396.65877 -396.65877 0.62271202 0.96055346 0.29721183 0.61037077 -396.65877 0 540200 -396.65877 -396.65877 0.42652447 1.1073552 -0.13338963 0.30560782 -396.65877 0 540300 -396.65877 -396.65877 0.2491445 0.064613727 0.35393331 0.32888647 -396.65877 0 540400 -396.65877 -396.65877 -0.008188833 0.131204 -0.097161276 -0.058609226 -396.65877 0 540500 -396.65877 -396.65877 -1.6502818e-05 -7.125136e-06 0.00010597145 -0.00014835477 -396.65877 0 540600 -396.65877 -396.65877 -8.8888069e-08 1.5450402e-07 -1.4748701e-07 -2.7368122e-07 -396.65877 0 540633 -396.65877 -396.65877 2.5561049e-08 -2.3680235e-08 -4.6822074e-07 5.6858413e-07 -396.65877 0 Loop time of 0.841654 on 1 procs for 663 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 = -396.658696874 -396.658773327 -396.658773327 Force two-norm initial, final = 0.392885 6.51437e-10 Force max component initial, final = 0.332626 4.96431e-10 Final line search alpha, max atom move = 1 4.96431e-10 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75353 | 0.75353 | 0.75353 | 0.0 | 89.53 Neigh | 0.001596 | 0.001596 | 0.001596 | 0.0 | 0.19 Comm | 0.029722 | 0.029722 | 0.029722 | 0.0 | 3.53 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.08 Other | | 0.05602 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 540633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540633 -396.60027 -396.60027 -45.690151 -460.05422 176.2834 146.70036 -396.60027 0 540700 -396.60039 -396.60039 0.021422506 6.0550356 -8.0136528 2.0228847 -396.60039 0 540800 -396.6004 -396.6004 -0.89454159 0.20742223 -1.8732599 -1.0177871 -396.6004 0 540900 -396.6004 -396.6004 -0.073590337 -0.54527163 -1.0153315 1.3398321 -396.6004 0 541000 -396.6004 -396.6004 -0.0081387471 -0.042325109 -0.055523889 0.073432757 -396.6004 0 541100 -396.6004 -396.6004 -0.063535265 -0.057504768 -0.069030903 -0.064070124 -396.6004 0 541200 -396.6004 -396.6004 -8.7860625e-05 0.0010506577 0.00041732056 -0.0017315602 -396.6004 0 541300 -396.6004 -396.6004 -0.00016768481 -0.00025896657 -0.00017229474 -7.179313e-05 -396.6004 0 541307 -396.6004 -396.6004 0.00031964237 0.00026442525 0.00041513756 0.00027936431 -396.6004 0 Loop time of 0.88178 on 1 procs for 674 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 = -396.60026742 -396.600396515 -396.600396515 Force two-norm initial, final = 0.449184 6.10539e-07 Force max component initial, final = 0.401692 3.62395e-07 Final line search alpha, max atom move = 1 3.62395e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78212 | 0.78212 | 0.78212 | 0.0 | 88.70 Neigh | 0.0066063 | 0.0066063 | 0.0066063 | 0.0 | 0.75 Comm | 0.017567 | 0.017567 | 0.017567 | 0.0 | 1.99 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.08 Other | | 0.07467 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541307 -396.52443 -396.52443 27.351514 -421.73515 137.42434 366.36536 -396.52443 0 541400 -396.525 -396.525 -2.0527499 -3.1208758 2.2150144 -5.2523881 -396.525 0 541500 -396.525 -396.525 5.1591885 5.8902771 3.6935138 5.8937747 -396.525 0 541600 -396.525 -396.525 0.037668745 -1.38915 -0.79103607 2.2931923 -396.525 0 541700 -396.525 -396.525 0.020104523 0.060406295 -0.0050254853 0.0049327595 -396.525 0 541800 -396.525 -396.525 -0.0012614587 0.032329457 -0.035943178 -0.00017065497 -396.525 0 541900 -396.525 -396.525 -0.00036111853 -0.00040789599 -0.00025647808 -0.00041898151 -396.525 0 542000 -396.525 -396.525 7.224202e-07 9.9717464e-07 -4.4648916e-06 5.6349776e-06 -396.525 0 542100 -396.525 -396.525 -8.3570953e-09 -2.028497e-09 -2.0749836e-08 -2.2929528e-09 -396.525 0 542104 -396.525 -396.525 -5.7764499e-09 -9.0508024e-09 -1.7710108e-09 -6.5075365e-09 -396.525 0 Loop time of 0.975801 on 1 procs for 797 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 = -396.524432366 -396.524999484 -396.524999484 Force two-norm initial, final = 0.507371 1.18462e-11 Force max component initial, final = 0.368222 7.905e-12 Final line search alpha, max atom move = 1 7.905e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81432 | 0.81432 | 0.81432 | 0.0 | 83.45 Neigh | 0.037946 | 0.037946 | 0.037946 | 0.0 | 3.89 Comm | 0.022471 | 0.022471 | 0.022471 | 0.0 | 2.30 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.08 Other | | 0.1001 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542104 -396.4425 -396.4425 124.5154 -328.97853 106.68 595.84471 -396.4425 0 542200 -396.4441 -396.4441 3.3845806 4.9633669 5.6305087 -0.44013373 -396.4441 0 542300 -396.44411 -396.44411 0.69320498 -0.071733123 1.5263771 0.62497095 -396.44411 0 542400 -396.44411 -396.44411 0.13563687 0.26612656 0.13281132 0.0079727247 -396.44411 0 542500 -396.44411 -396.44411 -0.74535855 -0.34545199 -1.2860339 -0.60458976 -396.44411 0 542600 -396.44411 -396.44411 -0.00052595062 -0.00045944829 -3.275801e-05 -0.0010856456 -396.44411 0 542700 -396.44411 -396.44411 -1.449369e-06 -2.6994308e-06 7.9111898e-07 -2.4397952e-06 -396.44411 0 542800 -396.44411 -396.44411 -1.2609244e-07 4.0387145e-07 5.6147649e-08 -8.3829641e-07 -396.44411 0 542900 -396.44411 -396.44411 1.6301729e-08 -2.4515155e-09 2.6475231e-08 2.4881472e-08 -396.44411 0 542977 -396.44411 -396.44411 2.404341e-09 5.6856148e-09 3.092846e-10 1.2181237e-09 -396.44411 0 Loop time of 1.02835 on 1 procs for 873 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 = -396.442501968 -396.44410868 -396.44410868 Force two-norm initial, final = 0.616011 5.15997e-12 Force max component initial, final = 0.520256 4.96613e-12 Final line search alpha, max atom move = 1 4.96613e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9005 | 0.9005 | 0.9005 | 0.0 | 87.57 Neigh | 0.030619 | 0.030619 | 0.030619 | 0.0 | 2.98 Comm | 0.024582 | 0.024582 | 0.024582 | 0.0 | 2.39 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.08 Other | | 0.07165 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542977 -396.36524 -396.36524 139.91147 -258.78504 86.605874 591.91358 -396.36524 0 543000 -396.36673 -396.36673 -54.454824 -160.25105 57.155914 -60.269337 -396.36673 0 543100 -396.36687 -396.36687 0.19259484 -1.4414444 1.9433493 0.075879639 -396.36687 0 543200 -396.36687 -396.36687 -0.00035022996 -0.06097166 0.11536733 -0.05544636 -396.36687 0 543300 -396.36687 -396.36687 -0.00019028197 7.0849555e-05 0.0077450118 -0.0083867072 -396.36687 0 543400 -396.36687 -396.36687 1.5269584e-07 -3.3746845e-07 5.2217142e-07 2.7338454e-07 -396.36687 0 543500 -396.36687 -396.36687 3.649186e-09 -4.7357648e-08 1.7382672e-08 4.0922534e-08 -396.36687 0 543551 -396.36687 -396.36687 -7.8850284e-09 -1.3585814e-08 -8.7287359e-09 -1.3405354e-09 -396.36687 0 Loop time of 1.34822 on 1 procs for 574 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 = -396.365239809 -396.366866943 -396.366866943 Force two-norm initial, final = 0.585199 1.55148e-11 Force max component initial, final = 0.516886 1.18675e-11 Final line search alpha, max atom move = 1 1.18675e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1585 | 1.1585 | 1.1585 | 0.0 | 85.93 Neigh | 0.054487 | 0.054487 | 0.054487 | 0.0 | 4.04 Comm | 0.052731 | 0.052731 | 0.052731 | 0.0 | 3.91 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.05 Other | | 0.08164 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 543551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543551 -396.29733 -396.29733 127.16818 -194.48622 79.792271 496.19847 -396.29733 0 543600 -396.29847 -396.29847 -23.230713 -43.370461 7.693495 -34.015173 -396.29847 0 543700 -396.2985 -396.2985 -4.2180095 5.6810013 -6.6323562 -11.702674 -396.2985 0 543800 -396.29851 -396.29851 0.67289283 0.38885324 2.9416585 -1.3118333 -396.29851 0 543900 -396.29851 -396.29851 0.66531481 1.8772386 1.1281899 -1.009484 -396.29851 0 544000 -396.29851 -396.29851 -0.13984615 -0.23133175 -0.12061153 -0.067595173 -396.29851 0 544100 -396.29851 -396.29851 -0.0039238795 -0.0017181193 -0.0092009968 -0.00085252246 -396.29851 0 544200 -396.29851 -396.29851 -0.00023791025 -0.00026724662 -0.00029397461 -0.00015250952 -396.29851 0 544300 -396.29851 -396.29851 -4.9338492e-07 -4.2746598e-06 -4.1378883e-06 6.9323933e-06 -396.29851 0 544400 -396.29851 -396.29851 2.3943199e-08 3.7075966e-08 2.8709082e-08 6.0445494e-09 -396.29851 0 544432 -396.29851 -396.29851 -9.6241417e-09 1.8719394e-09 -7.3825581e-09 -2.3361807e-08 -396.29851 0 Loop time of 1.07569 on 1 procs for 881 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.297329626 -396.2985126 -396.2985126 Force two-norm initial, final = 0.485184 3.0309e-11 Force max component initial, final = 0.433362 2.04011e-11 Final line search alpha, max atom move = 1 2.04011e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91217 | 0.91217 | 0.91217 | 0.0 | 84.80 Neigh | 0.043909 | 0.043909 | 0.043909 | 0.0 | 4.08 Comm | 0.028603 | 0.028603 | 0.028603 | 0.0 | 2.66 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.09 Other | | 0.08984 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544432 -396.2416 -396.2416 52.554855 -249.32929 65.805595 341.18826 -396.2416 0 544500 -396.24219 -396.24219 -1.0104045 5.6621676 -0.61642158 -8.0769596 -396.24219 0 544600 -396.2422 -396.2422 0.25640418 -1.0032984 1.389338 0.38317298 -396.2422 0 544700 -396.2422 -396.2422 0.12596749 0.67948903 -0.41656751 0.11498093 -396.2422 0 544800 -396.2422 -396.2422 -0.010020806 0.22114388 -0.88037924 0.62917294 -396.2422 0 544900 -396.2422 -396.2422 -0.00034932334 -0.00067101424 -0.00062458695 0.00024763116 -396.2422 0 545000 -396.2422 -396.2422 -2.6820782e-07 5.5150307e-09 -5.3637149e-07 -2.7376702e-07 -396.2422 0 545100 -396.2422 -396.2422 -5.5022889e-08 -9.7567564e-08 -3.9802998e-08 -2.7698106e-08 -396.2422 0 545151 -396.2422 -396.2422 3.1761964e-09 -7.7156873e-09 -7.3858385e-08 9.1102661e-08 -396.2422 0 Loop time of 1.07391 on 1 procs for 719 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.241599436 -396.24220072 -396.24220072 Force two-norm initial, final = 0.382975 1.0318e-10 Force max component initial, final = 0.298017 7.95665e-11 Final line search alpha, max atom move = 1 7.95665e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9147 | 0.9147 | 0.9147 | 0.0 | 85.18 Neigh | 0.035421 | 0.035421 | 0.035421 | 0.0 | 3.30 Comm | 0.022839 | 0.022839 | 0.022839 | 0.0 | 2.13 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.08 Other | | 0.09998 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 545151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545151 -396.19908 -396.19908 -17.540757 -288.97368 42.943181 193.40823 -396.19908 0 545200 -396.19929 -396.19929 -4.9165474 0.57436283 -8.3625772 -6.961428 -396.19929 0 545300 -396.1993 -396.1993 0.11912371 0.1660416 -1.0261251 1.2174546 -396.1993 0 545400 -396.1993 -396.1993 -0.018858475 -0.12966272 0.037576743 0.035510557 -396.1993 0 545500 -396.1993 -396.1993 0.001573293 -0.0035091831 -0.0012199552 0.0094490172 -396.1993 0 545600 -396.1993 -396.1993 1.3322622e-06 1.3811363e-06 1.7571941e-06 8.5845617e-07 -396.1993 0 545648 -396.1993 -396.1993 1.0619875e-08 8.7177547e-08 6.1361279e-08 -1.166792e-07 -396.1993 0 Loop time of 0.646374 on 1 procs for 497 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 = -396.199081586 -396.199300004 -396.199300004 Force two-norm initial, final = 0.309953 1.38929e-10 Force max component initial, final = 0.252424 1.0191e-10 Final line search alpha, max atom move = 1 1.0191e-10 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52963 | 0.52963 | 0.52963 | 0.0 | 81.94 Neigh | 0.0089905 | 0.0089905 | 0.0089905 | 0.0 | 1.39 Comm | 0.014541 | 0.014541 | 0.014541 | 0.0 | 2.25 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.08 Other | | 0.09259 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 545648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545648 -396.17234 -396.17234 -30.807178 -194.33452 14.369918 87.543067 -396.17234 0 545700 -396.17239 -396.17239 -1.2393422 -1.8457041 -2.5305444 0.6582219 -396.17239 0 545800 -396.17239 -396.17239 -0.12258363 -1.2673138 0.11429272 0.78527017 -396.17239 0 545900 -396.17239 -396.17239 -0.030712361 0.30361186 -0.18884074 -0.2069082 -396.17239 0 546000 -396.17239 -396.17239 -0.012621851 -0.016138369 -0.017924989 -0.0038021946 -396.17239 0 546100 -396.17239 -396.17239 1.2447232e-05 0.00026792993 0.00023260136 -0.0004631896 -396.17239 0 546200 -396.17239 -396.17239 -3.6761804e-08 -4.0447396e-08 -3.8841878e-08 -3.099614e-08 -396.17239 0 546204 -396.17239 -396.17239 -7.4155633e-09 -4.4269144e-09 1.8445527e-09 -1.9664328e-08 -396.17239 0 Loop time of 0.712847 on 1 procs for 556 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.172341333 -396.172392986 -396.172392986 Force two-norm initial, final = 0.187935 4.87705e-11 Force max component initial, final = 0.169755 1.71759e-11 Final line search alpha, max atom move = 1 1.71759e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63677 | 0.63677 | 0.63677 | 0.0 | 89.33 Neigh | 0.0036998 | 0.0036998 | 0.0036998 | 0.0 | 0.52 Comm | 0.016591 | 0.016591 | 0.016591 | 0.0 | 2.33 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.09 Other | | 0.05504 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546204 -396.16404 -396.16404 -19.785289 -40.42372 -17.132688 -1.7994592 -396.16404 0 546300 -396.16405 -396.16405 -1.178597 -0.25817595 -0.51358897 -2.764026 -396.16405 0 546400 -396.16405 -396.16405 -0.040904818 -0.01806208 -0.063522424 -0.041129951 -396.16405 0 546500 -396.16405 -396.16405 -0.05725863 -0.15841401 -0.054979571 0.041617694 -396.16405 0 546600 -396.16405 -396.16405 -0.0011305701 -0.001072831 -0.0031326668 0.00081378742 -396.16405 0 546700 -396.16405 -396.16405 -3.5977196e-05 0.00011937993 0.00018319363 -0.00041050515 -396.16405 0 546800 -396.16405 -396.16405 -8.5248121e-09 1.8430615e-08 -8.1644417e-09 -3.5840609e-08 -396.16405 0 546900 -396.16405 -396.16405 8.1810745e-10 -2.4986488e-09 9.0097822e-10 4.051993e-09 -396.16405 0 546914 -396.16405 -396.16405 3.265187e-09 -5.0304011e-09 3.7118023e-09 1.111416e-08 -396.16405 0 Loop time of 0.92128 on 1 procs for 710 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.164043875 -396.164048708 -396.164048708 Force two-norm initial, final = 0.0391183 1.12155e-11 Force max component initial, final = 0.0353104 9.70809e-12 Final line search alpha, max atom move = 1 9.70809e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81703 | 0.81703 | 0.81703 | 0.0 | 88.68 Neigh | 0.011487 | 0.011487 | 0.011487 | 0.0 | 1.25 Comm | 0.021037 | 0.021037 | 0.021037 | 0.0 | 2.28 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.08 Other | | 0.07081 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546914 -396.17515 -396.17515 -9.6630138 111.13667 -47.093579 -93.032135 -396.17515 0 547000 -396.17522 -396.17522 -0.55415506 -0.58218766 -0.64939787 -0.43087966 -396.17522 0 547100 -396.17522 -396.17522 -0.50622007 -0.030210663 -0.95796254 -0.530487 -396.17522 0 547200 -396.17522 -396.17522 -0.26909609 0.029284245 -0.50366574 -0.33290678 -396.17522 0 547300 -396.17522 -396.17522 -0.023101868 -0.070948831 0.066941406 -0.065298179 -396.17522 0 547400 -396.17522 -396.17522 -0.00039431256 -0.00079962156 -0.00051378896 0.00013047284 -396.17522 0 547500 -396.17522 -396.17522 -1.6738537e-06 6.058359e-06 -1.1912882e-05 8.3296173e-07 -396.17522 0 547589 -396.17522 -396.17522 1.0817235e-07 1.5884566e-07 3.5676928e-08 1.2999447e-07 -396.17522 0 Loop time of 0.772992 on 1 procs for 675 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.175147957 -396.175219367 -396.175219367 Force two-norm initial, final = 0.136163 1.82763e-10 Force max component initial, final = 0.0970771 1.38738e-10 Final line search alpha, max atom move = 1 1.38738e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66062 | 0.66062 | 0.66062 | 0.0 | 85.46 Neigh | 0.0093958 | 0.0093958 | 0.0093958 | 0.0 | 1.22 Comm | 0.019392 | 0.019392 | 0.019392 | 0.0 | 2.51 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.10 Other | | 0.08272 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 547589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547589 -396.20499 -396.20499 -27.207937 192.61441 -70.715544 -203.52268 -396.20499 0 547600 -396.20524 -396.20524 10.711299 10.014529 12.843025 9.2763416 -396.20524 0 547700 -396.20529 -396.20529 0.45298019 0.5804137 0.96012793 -0.18160105 -396.20529 0 547800 -396.20529 -396.20529 -1.1196092 -1.7772265 0.25317632 -1.8347773 -396.20529 0 547900 -396.20529 -396.20529 -0.075433982 -0.4287375 0.23027238 -0.027836824 -396.20529 0 548000 -396.20529 -396.20529 -0.022466733 -0.039895051 0.024261636 -0.051766783 -396.20529 0 548100 -396.20529 -396.20529 -0.0056155026 -0.0061614449 -0.0061420921 -0.0045429708 -396.20529 0 548200 -396.20529 -396.20529 -5.7892511e-05 -4.314503e-05 -6.0995673e-05 -6.953683e-05 -396.20529 0 548300 -396.20529 -396.20529 -4.9784238e-07 -4.9279242e-07 -4.8491461e-07 -5.1582012e-07 -396.20529 0 548400 -396.20529 -396.20529 -4.3607294e-10 -2.6684958e-09 1.832364e-08 -1.6963363e-08 -396.20529 0 548430 -396.20529 -396.20529 -6.8306545e-10 -2.101641e-09 -9.7925244e-10 1.0316971e-09 -396.20529 0 Loop time of 1.05386 on 1 procs for 841 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.204987567 -396.205285712 -396.205285712 Force two-norm initial, final = 0.258727 3.68195e-12 Force max component initial, final = 0.177772 1.83542e-12 Final line search alpha, max atom move = 1 1.83542e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92096 | 0.92096 | 0.92096 | 0.0 | 87.39 Neigh | 0.016845 | 0.016845 | 0.016845 | 0.0 | 1.60 Comm | 0.0263 | 0.0263 | 0.0263 | 0.0 | 2.50 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.09 Other | | 0.08859 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 548430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548430 -396.2529 -396.2529 -93.602317 151.29935 -86.76175 -345.34455 -396.2529 0 548500 -396.2537 -396.2537 -2.7701593 0.031422411 0.12722984 -8.4691301 -396.2537 0 548600 -396.25371 -396.25371 0.18562781 -0.085623745 -0.38255896 1.0250661 -396.25371 0 548700 -396.25371 -396.25371 -0.68680538 0.17684405 -1.4249418 -0.81231842 -396.25371 0 548800 -396.25371 -396.25371 0.035451266 -0.1924204 -0.087597656 0.38637185 -396.25371 0 548900 -396.25371 -396.25371 0.0018545745 0.0018176374 0.0019606288 0.0017854573 -396.25371 0 549000 -396.25371 -396.25371 -5.8068604e-09 -2.0488492e-07 2.0271148e-07 -1.5247147e-08 -396.25371 0 549100 -396.25371 -396.25371 -1.2276848e-08 -1.2496418e-08 -1.1227416e-08 -1.3106711e-08 -396.25371 0 549130 -396.25371 -396.25371 -5.3565307e-09 -3.001329e-09 -5.1642888e-09 -7.9039742e-09 -396.25371 0 Loop time of 1.09274 on 1 procs for 700 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.252901944 -396.2537061 -396.2537061 Force two-norm initial, final = 0.35016 1.32867e-11 Force max component initial, final = 0.301632 6.904e-12 Final line search alpha, max atom move = 1 6.904e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93627 | 0.93627 | 0.93627 | 0.0 | 85.68 Neigh | 0.03851 | 0.03851 | 0.03851 | 0.0 | 3.52 Comm | 0.021851 | 0.021851 | 0.021851 | 0.0 | 2.00 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.07 Other | | 0.09513 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 549130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549130 -396.31804 -396.31804 -124.40839 174.67312 -93.617491 -454.28079 -396.31804 0 549200 -396.31936 -396.31936 4.91502 5.5131214 -11.416198 20.648137 -396.31936 0 549300 -396.31939 -396.31939 -1.2671632 -0.3203723 -2.8972424 -0.58387472 -396.31939 0 549400 -396.31939 -396.31939 -0.3929904 -0.57882666 -0.99946085 0.39931631 -396.31939 0 549500 -396.31939 -396.31939 -0.0034149545 -0.049925459 0.041379657 -0.0016990617 -396.31939 0 549526 -396.31939 -396.31939 0.00044235534 0.006837357 0.001357696 -0.0068679871 -396.31939 0 Loop time of 0.528895 on 1 procs for 396 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.318043007 -396.319391436 -396.319391436 Force two-norm initial, final = 0.44857 1.19964e-05 Force max component initial, final = 0.396725 5.99842e-06 Final line search alpha, max atom move = 1 5.99842e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44603 | 0.44603 | 0.44603 | 0.0 | 84.33 Neigh | 0.031039 | 0.031039 | 0.031039 | 0.0 | 5.87 Comm | 0.013543 | 0.013543 | 0.013543 | 0.0 | 2.56 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.08 Other | | 0.03778 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 64 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 : 549526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549526 -396.3961 -396.3961 -101.16507 294.37436 -101.40522 -496.46435 -396.3961 0 549600 -396.39767 -396.39767 -5.7992477 -12.460791 -7.7853391 2.8483868 -396.39767 0 549700 -396.3977 -396.3977 0.85173274 -0.0061696147 -1.3501862 3.9115541 -396.3977 0 549800 -396.3977 -396.3977 -0.074219931 -1.9989257 0.20760029 1.5686657 -396.3977 0 549900 -396.3977 -396.3977 0.22695804 0.25407892 0.15070184 0.27609336 -396.3977 0 550000 -396.3977 -396.3977 0.05255124 0.042187585 0.080351711 0.035114425 -396.3977 0 550100 -396.3977 -396.3977 1.6622374e-05 5.4422264e-05 1.2257222e-05 -1.6812363e-05 -396.3977 0 550200 -396.3977 -396.3977 3.6016013e-07 1.0183152e-06 2.6433295e-07 -2.021678e-07 -396.3977 0 550300 -396.3977 -396.3977 2.3648016e-08 -1.018477e-07 2.0455807e-07 -3.1766325e-08 -396.3977 0 550400 -396.3977 -396.3977 6.253404e-09 9.3718096e-09 9.608963e-09 -2.2056067e-10 -396.3977 0 550500 -396.3977 -396.3977 -1.8003936e-09 1.2542972e-09 1.6176515e-09 -8.2731295e-09 -396.3977 0 550600 -396.3977 -396.3977 2.156882e-09 6.8748396e-10 4.3731576e-09 1.4100043e-09 -396.3977 0 550626 -396.3977 -396.3977 -2.416185e-09 -5.9233727e-10 -2.381585e-09 -4.2746326e-09 -396.3977 0 Loop time of 1.35751 on 1 procs for 1100 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 = -396.396096564 -396.397702796 -396.397702796 Force two-norm initial, final = 0.527697 4.70017e-12 Force max component initial, final = 0.433485 3.73293e-12 Final line search alpha, max atom move = 1 3.73293e-12 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1474 | 1.1474 | 1.1474 | 0.0 | 84.52 Neigh | 0.050658 | 0.050658 | 0.050658 | 0.0 | 3.73 Comm | 0.034477 | 0.034477 | 0.034477 | 0.0 | 2.54 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.02 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.09 Other | | 0.1235 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550626 -396.47997 -396.47997 -47.854011 401.09807 -129.35883 -415.30127 -396.47997 0 550700 -396.48107 -396.48107 -0.04764497 1.2771348 -2.8719663 1.4518966 -396.48107 0 550800 -396.48107 -396.48107 0.013992281 1.4102449 -6.0963005 4.7280325 -396.48107 0 550900 -396.48107 -396.48107 0.085984975 0.38734787 0.13867754 -0.26807048 -396.48107 0 551000 -396.48107 -396.48107 1.0502102 1.6970589 0.47062647 0.98294506 -396.48107 0 551100 -396.48107 -396.48107 0.32765517 0.69654414 0.16652876 0.11989262 -396.48107 0 551200 -396.48107 -396.48107 -0.0005272019 0.017100267 0.0079024381 -0.026584311 -396.48107 0 551300 -396.48107 -396.48107 -0.00014098567 0.00032721104 -4.8802804e-05 -0.00070136525 -396.48107 0 551400 -396.48107 -396.48107 -2.3593383e-07 -1.6720299e-06 -1.794163e-06 2.7583915e-06 -396.48107 0 551408 -396.48107 -396.48107 -9.350223e-07 -3.0294102e-06 1.9317443e-07 3.1168876e-08 -396.48107 0 Loop time of 1.01013 on 1 procs for 782 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.479965759 -396.481072193 -396.481072193 Force two-norm initial, final = 0.528322 3.53233e-09 Force max component initial, final = 0.362558 2.64366e-09 Final line search alpha, max atom move = 1 2.64366e-09 Iterations, force evaluations = 782 1563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85703 | 0.85703 | 0.85703 | 0.0 | 84.84 Neigh | 0.035468 | 0.035468 | 0.035468 | 0.0 | 3.51 Comm | 0.024235 | 0.024235 | 0.024235 | 0.0 | 2.40 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.09 Other | | 0.09232 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551408 -396.55669 -396.55669 82.984911 534.61032 -159.81143 -125.84416 -396.55669 0 551500 -396.5569 -396.5569 0.46174065 0.47814915 0.38655526 0.52051753 -396.5569 0 551600 -396.5569 -396.5569 0.64883439 0.72639477 0.61042316 0.60968523 -396.5569 0 551676 -396.5569 -396.5569 -0.00033215223 -0.0017587847 -0.002865703 0.0036280311 -396.5569 0 Loop time of 0.454503 on 1 procs for 268 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.556689781 -396.556899477 -396.556899477 Force two-norm initial, final = 0.500714 5.59481e-06 Force max component initial, final = 0.466674 3.16749e-06 Final line search alpha, max atom move = 1 3.16749e-06 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38713 | 0.38713 | 0.38713 | 0.0 | 85.18 Neigh | 0.027836 | 0.027836 | 0.027836 | 0.0 | 6.12 Comm | 0.0094914 | 0.0094914 | 0.0094914 | 0.0 | 2.09 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.08 Other | | 0.02964 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 551676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551676 -396.61424 -396.61424 125.62044 540.08252 -196.79794 33.576727 -396.61424 0 551700 -396.61435 -396.61435 -1.3496641 -2.5770355 -0.58422099 -0.88773575 -396.61435 0 551800 -396.61435 -396.61435 -0.58312041 -0.17966162 -0.41407155 -1.1556281 -396.61435 0 551900 -396.61435 -396.61435 -0.41242287 -0.98024575 0.30839501 -0.56541786 -396.61435 0 552000 -396.61435 -396.61435 -0.29052161 -0.035625433 -0.86035394 0.024414545 -396.61435 0 552100 -396.61435 -396.61435 -0.016151954 0.013851856 0.021782659 -0.084090378 -396.61435 0 552200 -396.61435 -396.61435 -0.00011133954 -9.2242068e-05 -0.0001401836 -0.00010159294 -396.61435 0 552300 -396.61435 -396.61435 -7.4343545e-08 -1.3588096e-07 -3.9936855e-08 -4.7212822e-08 -396.61435 0 552400 -396.61435 -396.61435 -5.7987518e-09 8.6518903e-11 -1.1393434e-08 -6.0893403e-09 -396.61435 0 552419 -396.61435 -396.61435 4.0125113e-09 1.4705515e-09 4.9376292e-09 5.6293532e-09 -396.61435 0 Loop time of 1.22601 on 1 procs for 743 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.61424079 -396.614351267 -396.614351267 Force two-norm initial, final = 0.502788 1.0052e-11 Force max component initial, final = 0.471473 4.9148e-12 Final line search alpha, max atom move = 1 4.9148e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0927 | 1.0927 | 1.0927 | 0.0 | 89.13 Neigh | 0.00319 | 0.00319 | 0.00319 | 0.0 | 0.26 Comm | 0.022424 | 0.022424 | 0.022424 | 0.0 | 1.83 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.07 Other | | 0.1066 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 552419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552419 -396.64902 -396.64902 84.733843 429.77401 -234.04036 58.467875 -396.64902 0 552500 -396.64912 -396.64912 -1.7476771 -1.3198004 -1.6176505 -2.3055805 -396.64912 0 552600 -396.64912 -396.64912 -0.0042309939 -0.0058850516 -0.0033710055 -0.0034369247 -396.64912 0 552700 -396.64912 -396.64912 1.5127712e-06 -1.0272063e-05 -6.1325393e-06 2.0942915e-05 -396.64912 0 552800 -396.64912 -396.64912 -2.1402654e-06 -2.3760075e-06 -2.9535077e-06 -1.0912811e-06 -396.64912 0 552810 -396.64912 -396.64912 -1.0531156e-07 2.7688906e-07 3.0937936e-07 -9.022031e-07 -396.64912 0 Loop time of 0.412508 on 1 procs for 391 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.649023085 -396.649117358 -396.649117358 Force two-norm initial, final = 0.430518 9.29704e-10 Force max component initial, final = 0.375211 7.87707e-10 Final line search alpha, max atom move = 1 7.87707e-10 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35777 | 0.35777 | 0.35777 | 0.0 | 86.73 Neigh | 0.0037174 | 0.0037174 | 0.0037174 | 0.0 | 0.90 Comm | 0.011656 | 0.011656 | 0.011656 | 0.0 | 2.83 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.13 Other | | 0.03874 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 552810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552810 -396.66125 -396.66125 47.078377 309.59851 -228.96519 60.601815 -396.66125 0 552900 -396.66132 -396.66132 -0.068061661 -1.0373155 0.59259582 0.24053472 -396.66132 0 553000 -396.66132 -396.66132 0.00072242281 -0.0024748303 -0.00018975423 0.004831853 -396.66132 0 553100 -396.66132 -396.66132 -0.00081748662 0.00034503305 -0.00044170732 -0.0023557856 -396.66132 0 553200 -396.66132 -396.66132 1.1398668e-06 -2.8268067e-06 4.5257935e-06 1.7206136e-06 -396.66132 0 553300 -396.66132 -396.66132 3.5285934e-08 -1.3607087e-08 5.2487224e-08 6.6977666e-08 -396.66132 0 553314 -396.66132 -396.66132 8.9527252e-10 -2.0271369e-09 1.2766575e-09 3.4362969e-09 -396.66132 0 Loop time of 0.529442 on 1 procs for 504 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 = -396.661246927 -396.661315634 -396.661315634 Force two-norm initial, final = 0.340614 5.13899e-12 Force max component initial, final = 0.27031 3.00027e-12 Final line search alpha, max atom move = 1 3.00027e-12 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46421 | 0.46421 | 0.46421 | 0.0 | 87.68 Neigh | 0.002471 | 0.002471 | 0.002471 | 0.0 | 0.47 Comm | 0.014416 | 0.014416 | 0.014416 | 0.0 | 2.72 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.10 Other | | 0.04767 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 553314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553314 -396.65254 -396.65254 35.101923 195.62923 -192.36396 102.0405 -396.65254 0 553400 -396.65263 -396.65263 -7.1374016 -9.3520518 -2.1498295 -9.9103236 -396.65263 0 553500 -396.65263 -396.65263 -0.05166341 -0.04339102 -0.091302161 -0.020297048 -396.65263 0 553600 -396.65263 -396.65263 -0.11197034 -0.25380148 0.00029542389 -0.082404962 -396.65263 0 553700 -396.65263 -396.65263 -0.00071220685 -0.0023903218 -0.0012951045 0.0015488057 -396.65263 0 553800 -396.65263 -396.65263 -1.7265959e-05 -2.3603749e-05 -3.0697947e-05 2.5038184e-06 -396.65263 0 553900 -396.65263 -396.65263 1.2469915e-08 3.3393209e-09 1.9090095e-08 1.498033e-08 -396.65263 0 553943 -396.65263 -396.65263 2.0921933e-09 2.4945111e-09 1.5709699e-09 2.2110989e-09 -396.65263 0 Loop time of 0.714148 on 1 procs for 629 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 = -396.652543295 -396.652628726 -396.652628726 Force two-norm initial, final = 0.256616 4.97188e-12 Force max component initial, final = 0.170811 2.17785e-12 Final line search alpha, max atom move = 1 2.17785e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62241 | 0.62241 | 0.62241 | 0.0 | 87.15 Neigh | 0.0093882 | 0.0093882 | 0.0093882 | 0.0 | 1.31 Comm | 0.019138 | 0.019138 | 0.019138 | 0.0 | 2.68 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.10 Other | | 0.06238 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 553943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553943 -396.62388 -396.62388 39.2546 81.509595 -142.12048 178.37469 -396.62388 0 554000 -396.62404 -396.62404 -2.6628159 -3.3389304 -0.083995504 -4.5655217 -396.62404 0 554100 -396.62404 -396.62404 -0.062364807 -2.952014 1.1792952 1.5856244 -396.62404 0 554200 -396.62404 -396.62404 0.74148048 0.10362411 0.60333127 1.5174861 -396.62404 0 554300 -396.62404 -396.62404 -1.4245742 -0.9727633 -1.9171584 -1.3838009 -396.62404 0 554400 -396.62404 -396.62404 0.00048544448 0.00033547257 0.00075559693 0.00036526395 -396.62404 0 554500 -396.62404 -396.62404 -6.7246056e-06 -4.5852285e-06 -8.8633683e-06 -6.72522e-06 -396.62404 0 554600 -396.62404 -396.62404 3.5864876e-07 3.1822709e-07 4.2272967e-07 3.3498952e-07 -396.62404 0 554672 -396.62404 -396.62404 -2.6038688e-08 -1.8566399e-08 -2.939382e-08 -3.0155845e-08 -396.62404 0 Loop time of 0.929656 on 1 procs for 729 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.623876274 -396.624042541 -396.624042541 Force two-norm initial, final = 0.214824 5.44831e-11 Force max component initial, final = 0.155752 2.63297e-11 Final line search alpha, max atom move = 1 2.63297e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80888 | 0.80888 | 0.80888 | 0.0 | 87.01 Neigh | 0.023165 | 0.023165 | 0.023165 | 0.0 | 2.49 Comm | 0.026531 | 0.026531 | 0.026531 | 0.0 | 2.85 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.08 Other | | 0.07015 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554672 -396.57505 -396.57505 32.532284 -46.442816 -90.98656 235.02623 -396.57505 0 554700 -396.57526 -396.57526 9.9951055 7.3051765 5.0413381 17.638802 -396.57526 0 554800 -396.57528 -396.57528 -0.3995005 -0.20307589 -0.93389558 -0.06153002 -396.57528 0 554900 -396.57528 -396.57528 -0.56526887 -0.35065668 0.096584465 -1.4417344 -396.57528 0 555000 -396.57528 -396.57528 -0.32705934 -0.5257074 -0.63028388 0.17481325 -396.57528 0 555100 -396.57528 -396.57528 0.0014078966 0.010764184 -0.0030662253 -0.0034742687 -396.57528 0 555200 -396.57528 -396.57528 -0.00010216581 -8.4619649e-05 -0.00010491981 -0.00011695797 -396.57528 0 555300 -396.57528 -396.57528 -1.1985154e-08 -1.062963e-07 4.0165121e-08 3.0175722e-08 -396.57528 0 555309 -396.57528 -396.57528 2.7726849e-08 -2.4506463e-08 3.1038827e-08 7.6648184e-08 -396.57528 0 Loop time of 0.662914 on 1 procs for 637 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.575054533 -396.575283167 -396.575283167 Force two-norm initial, final = 0.228697 7.61034e-11 Force max component initial, final = 0.20523 6.69244e-11 Final line search alpha, max atom move = 1 6.69244e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55091 | 0.55091 | 0.55091 | 0.0 | 83.10 Neigh | 0.01797 | 0.01797 | 0.01797 | 0.0 | 2.71 Comm | 0.019019 | 0.019019 | 0.019019 | 0.0 | 2.87 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.03 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.10 Other | | 0.07416 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 555309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555309 -396.50507 -396.50507 18.569573 -177.02707 -44.25311 276.9889 -396.50507 0 555400 -396.50536 -396.50536 2.6746186 4.9326235 1.9148068 1.1764254 -396.50536 0 555500 -396.50536 -396.50536 -0.077601629 -0.23245651 -0.18479981 0.18445144 -396.50536 0 555600 -396.50536 -396.50536 0.11142113 0.014931349 0.13579435 0.18353769 -396.50536 0 555700 -396.50536 -396.50536 0.0046495768 0.0048806869 0.0050281529 0.0040398907 -396.50536 0 555800 -396.50536 -396.50536 9.2748545e-07 -2.030399e-05 3.1404827e-05 -8.3183809e-06 -396.50536 0 555900 -396.50536 -396.50536 -1.2335269e-08 -8.6092545e-09 -6.828522e-09 -2.1568029e-08 -396.50536 0 555970 -396.50536 -396.50536 2.2129701e-09 8.5962585e-09 -1.2217088e-09 -7.3563938e-10 -396.50536 0 Loop time of 0.904996 on 1 procs for 661 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 = -396.505065994 -396.505358702 -396.505358702 Force two-norm initial, final = 0.294958 8.44274e-12 Force max component initial, final = 0.241883 7.50799e-12 Final line search alpha, max atom move = 1 7.50799e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77356 | 0.77356 | 0.77356 | 0.0 | 85.48 Neigh | 0.039444 | 0.039444 | 0.039444 | 0.0 | 4.36 Comm | 0.018747 | 0.018747 | 0.018747 | 0.0 | 2.07 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.07 Other | | 0.07251 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555970 -396.41408 -396.41408 32.666836 -274.81002 0.36209715 372.44843 -396.41408 0 556000 -396.41464 -396.41464 2.2755578 -4.1238887 -0.62149739 11.572059 -396.41464 0 556100 -396.41468 -396.41468 -1.1716715 -2.1166744 1.8614217 -3.2597618 -396.41468 0 556200 -396.41468 -396.41468 -0.16727103 -0.41370767 0.24938372 -0.33748913 -396.41468 0 556300 -396.41468 -396.41468 0.0093724469 0.0035624877 0.024920026 -0.00036517307 -396.41468 0 556393 -396.41468 -396.41468 -0.00020536409 -0.00072666081 0.0022324414 -0.0021218729 -396.41468 0 Loop time of 0.463949 on 1 procs for 423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.414078395 -396.414681617 -396.414681617 Force two-norm initial, final = 0.412927 2.96666e-06 Force max component initial, final = 0.325253 1.94952e-06 Final line search alpha, max atom move = 1 1.94952e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38542 | 0.38542 | 0.38542 | 0.0 | 83.07 Neigh | 0.022207 | 0.022207 | 0.022207 | 0.0 | 4.79 Comm | 0.013788 | 0.013788 | 0.013788 | 0.0 | 2.97 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.10 Other | | 0.04198 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556393 -396.30688 -396.30688 91.97713 -324.61747 38.453255 562.0956 -396.30688 0 556400 -396.30808 -396.30808 -26.862986 -53.727222 -22.811504 -4.0502316 -396.30808 0 556500 -396.30857 -396.30857 -8.2896937 -17.617617 -1.8047277 -5.4467369 -396.30857 0 556600 -396.30858 -396.30858 -0.10653356 -2.6814951 2.8502946 -0.48840023 -396.30858 0 556700 -396.30858 -396.30858 1.8764699 2.5485482 2.6512703 0.42959135 -396.30858 0 556800 -396.30858 -396.30858 0.60533632 0.47535661 0.37627644 0.96437592 -396.30858 0 556900 -396.30858 -396.30858 5.5160775e-05 0.0022068215 -0.00099211638 -0.0010492228 -396.30858 0 556949 -396.30858 -396.30858 -1.5984637e-05 -0.00059662812 0.00066230506 -0.00011363085 -396.30858 0 Loop time of 0.904899 on 1 procs for 556 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 = -396.306882195 -396.308576505 -396.308576505 Force two-norm initial, final = 0.585947 7.90736e-07 Force max component initial, final = 0.490887 5.78413e-07 Final line search alpha, max atom move = 1 5.78413e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7058 | 0.7058 | 0.7058 | 0.0 | 78.00 Neigh | 0.028991 | 0.028991 | 0.028991 | 0.0 | 3.20 Comm | 0.027671 | 0.027671 | 0.027671 | 0.0 | 3.06 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.07 Other | | 0.1417 | | | 15.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556949 -396.25494 -396.25494 11.995716 34.879096 -254.24979 255.35784 -396.25494 0 557000 -396.25532 -396.25532 -0.79299962 6.5216841 16.568499 -25.469182 -396.25532 0 557100 -396.25534 -396.25534 -1.0372573 -4.5247219 -0.78111967 2.1940696 -396.25534 0 557200 -396.25534 -396.25534 -2.9206845 -4.0825248 -3.7934322 -0.8860964 -396.25534 0 557300 -396.25534 -396.25534 -0.49043747 -0.83826643 -0.5834117 -0.049634284 -396.25534 0 557400 -396.25534 -396.25534 0.0034286349 0.0061036927 0.0075180461 -0.0033358341 -396.25534 0 557444 -396.25534 -396.25534 0.0027322233 0.0032893775 0.0051059838 -0.0001986915 -396.25534 0 Loop time of 0.543103 on 1 procs for 495 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 = -396.254937238 -396.255343861 -396.255343861 Force two-norm initial, final = 0.323997 5.32705e-06 Force max component initial, final = 0.223032 4.46043e-06 Final line search alpha, max atom move = 1 4.46043e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45643 | 0.45643 | 0.45643 | 0.0 | 84.04 Neigh | 0.021347 | 0.021347 | 0.021347 | 0.0 | 3.93 Comm | 0.015829 | 0.015829 | 0.015829 | 0.0 | 2.91 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.11 Other | | 0.04876 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 43 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 : 557444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557444 -396.13324 -396.13324 102.57305 -384.68757 14.735759 677.67097 -396.13324 0 557500 -396.13604 -396.13604 27.396902 78.72865 37.930126 -34.46807 -396.13604 0 557600 -396.13608 -396.13608 -4.8872292 -1.4030866 -13.641164 0.3825628 -396.13608 0 557700 -396.13609 -396.13609 -0.83896295 -0.28149543 -3.2372622 1.0018688 -396.13609 0 557800 -396.13609 -396.13609 0.98171244 0.9076119 0.919542 1.1179834 -396.13609 0 557900 -396.13609 -396.13609 -0.00067297839 0.0012715822 -0.0039991704 0.00070865295 -396.13609 0 558000 -396.13609 -396.13609 -3.8088261e-05 -3.8721975e-05 -3.5441912e-05 -4.0100896e-05 -396.13609 0 558100 -396.13609 -396.13609 -1.2010809e-06 -1.1081277e-06 6.6631545e-08 -2.5617466e-06 -396.13609 0 558200 -396.13609 -396.13609 -1.5399796e-08 3.697582e-08 3.606035e-09 -8.6781243e-08 -396.13609 0 558267 -396.13609 -396.13609 4.4868983e-09 6.4730223e-09 3.4062079e-09 3.5814647e-09 -396.13609 0 Loop time of 1.1607 on 1 procs for 823 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.133235034 -396.136088696 -396.136088696 Force two-norm initial, final = 0.706675 7.81212e-12 Force max component initial, final = 0.591903 5.65625e-12 Final line search alpha, max atom move = 1 5.65625e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95029 | 0.95029 | 0.95029 | 0.0 | 81.87 Neigh | 0.066185 | 0.066185 | 0.066185 | 0.0 | 5.70 Comm | 0.027014 | 0.027014 | 0.027014 | 0.0 | 2.33 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.08 Other | | 0.1161 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 60 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 : 558267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558267 -396.01574 -396.01574 103.08464 -360.0613 46.30329 623.01194 -396.01574 0 558300 -396.01823 -396.01823 -3.0959943 0.12764076 -9.8001309 0.38450719 -396.01823 0 558400 -396.01833 -396.01833 5.0469595 7.2443252 1.9895252 5.9070283 -396.01833 0 558500 -396.01833 -396.01833 0.74565645 3.3674489 -0.1829929 -0.94748669 -396.01833 0 558600 -396.01833 -396.01833 -0.17456879 0.30697549 -0.52988752 -0.30079435 -396.01833 0 558700 -396.01833 -396.01833 0.013605758 0.023959345 0.027776565 -0.010918636 -396.01833 0 558800 -396.01833 -396.01833 9.8332517e-06 1.0860166e-05 -9.7786583e-06 2.8418248e-05 -396.01833 0 558900 -396.01833 -396.01833 1.2495316e-06 7.3980712e-06 -1.2430924e-05 8.7814477e-06 -396.01833 0 558940 -396.01833 -396.01833 4.5031857e-07 1.2094253e-07 3.5774652e-07 8.7226667e-07 -396.01833 0 Loop time of 0.808162 on 1 procs for 673 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 = -396.015742486 -396.018331466 -396.018331466 Force two-norm initial, final = 0.655301 8.78471e-10 Force max component initial, final = 0.544239 7.61857e-10 Final line search alpha, max atom move = 1 7.61857e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67421 | 0.67421 | 0.67421 | 0.0 | 83.43 Neigh | 0.031538 | 0.031538 | 0.031538 | 0.0 | 3.90 Comm | 0.022119 | 0.022119 | 0.022119 | 0.0 | 2.74 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.09 Other | | 0.07939 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558940 -395.90607 -395.90607 131.60618 -271.48772 83.789926 582.51634 -395.90607 0 559000 -395.90837 -395.90837 -9.8832008 -20.122829 -15.634515 6.1077413 -395.90837 0 559100 -395.9084 -395.9084 -8.1969559 -4.8841808 -14.177861 -5.5288259 -395.9084 0 559200 -395.90841 -395.90841 2.2708429 2.7509894 3.321223 0.74031643 -395.90841 0 559300 -395.90841 -395.90841 -0.023422644 -0.031237154 0.0076983806 -0.046729159 -395.90841 0 559400 -395.90841 -395.90841 -0.00022164675 -0.0025678967 0.0026911049 -0.00078814846 -395.90841 0 559500 -395.90841 -395.90841 0.00085623449 0.00034487202 0.0010472926 0.0011765388 -395.90841 0 559508 -395.90841 -395.90841 -5.2775246e-05 -0.00018344061 9.0067588e-05 -6.4952722e-05 -395.90841 0 Loop time of 1.28269 on 1 procs for 568 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.906069076 -395.908409687 -395.908409687 Force two-norm initial, final = 0.591108 2.06896e-07 Force max component initial, final = 0.508942 1.60333e-07 Final line search alpha, max atom move = 1 1.60333e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0327 | 1.0327 | 1.0327 | 0.0 | 80.51 Neigh | 0.12692 | 0.12692 | 0.12692 | 0.0 | 9.90 Comm | 0.041825 | 0.041825 | 0.041825 | 0.0 | 3.26 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.05 Other | | 0.08046 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 96 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559508 -395.81077 -395.81077 151.66475 -191.9773 110.20495 536.76659 -395.81077 0 559600 -395.81272 -395.81272 -2.7752645 -4.4192391 -1.5525273 -2.354027 -395.81272 0 559700 -395.81273 -395.81273 -0.080903671 -0.75639199 0.24807763 0.26560335 -395.81273 0 559800 -395.81273 -395.81273 0.0036178261 0.012831872 -0.014462726 0.012484332 -395.81273 0 559833 -395.81273 -395.81273 0.016919186 -0.021488524 0.045148671 0.027097412 -395.81273 0 Loop time of 0.773359 on 1 procs for 325 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.810765333 -395.81273278 -395.81273278 Force two-norm initial, final = 0.529374 5.08498e-05 Force max component initial, final = 0.46906 3.94587e-05 Final line search alpha, max atom move = 1 3.94587e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61268 | 0.61268 | 0.61268 | 0.0 | 79.22 Neigh | 0.075262 | 0.075262 | 0.075262 | 0.0 | 9.73 Comm | 0.02757 | 0.02757 | 0.02757 | 0.0 | 3.56 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.05 Other | | 0.05742 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559833 -395.73435 -395.73435 118.30226 -212.29309 112.2247 454.97518 -395.73435 0 559900 -395.73567 -395.73567 -27.001405 -70.630677 -7.6030842 -2.7704525 -395.73567 0 560000 -395.73568 -395.73568 2.8921415 -0.091576509 5.1676177 3.6003833 -395.73568 0 560100 -395.73568 -395.73568 1.2283271 0.57669296 1.7782328 1.3300557 -395.73568 0 560200 -395.73568 -395.73568 -1.0792636 -1.6433769 -0.90501846 -0.68939545 -395.73568 0 560300 -395.73568 -395.73568 0.10800791 -0.037227275 0.76729166 -0.40604066 -395.73568 0 560400 -395.73568 -395.73568 -0.2475628 -0.24446973 -0.30182065 -0.19639802 -395.73568 0 560500 -395.73568 -395.73568 0.016752082 0.093910457 -0.017871461 -0.025782751 -395.73568 0 560541 -395.73568 -395.73568 0.013784413 -0.0090583685 -0.0072224481 0.057634056 -395.73568 0 Loop time of 0.99388 on 1 procs for 708 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 = -395.73434534 -395.73568391 -395.73568391 Force two-norm initial, final = 0.465058 6.17472e-05 Force max component initial, final = 0.397671 5.03722e-05 Final line search alpha, max atom move = 1 5.03722e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79731 | 0.79731 | 0.79731 | 0.0 | 80.22 Neigh | 0.085115 | 0.085115 | 0.085115 | 0.0 | 8.56 Comm | 0.023191 | 0.023191 | 0.023191 | 0.0 | 2.33 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.08 Other | | 0.08732 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560541 -395.67781 -395.67781 37.134431 -311.36818 87.213428 335.55805 -395.67781 0 560600 -395.67845 -395.67845 -7.0877219 -7.9918407 -18.83248 5.5611551 -395.67845 0 560700 -395.67847 -395.67847 0.49595791 0.91786444 0.74619469 -0.17618542 -395.67847 0 560800 -395.67847 -395.67847 -0.060074023 0.31582887 0.0033389451 -0.49938988 -395.67847 0 560900 -395.67847 -395.67847 0.01857435 0.032159478 0.059779964 -0.036216392 -395.67847 0 561000 -395.67847 -395.67847 1.7103145e-05 4.5795674e-05 2.3253695e-05 -1.7739933e-05 -395.67847 0 561100 -395.67847 -395.67847 1.2323372e-06 1.435062e-06 1.7236416e-06 5.3830801e-07 -395.67847 0 561194 -395.67847 -395.67847 4.5466825e-09 1.0223595e-08 6.2224795e-09 -2.8060268e-09 -395.67847 0 Loop time of 0.84852 on 1 procs for 653 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.677809945 -395.67846621 -395.67846621 Force two-norm initial, final = 0.414377 1.18924e-11 Force max component initial, final = 0.29335 8.94037e-12 Final line search alpha, max atom move = 1 8.94037e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73682 | 0.73682 | 0.73682 | 0.0 | 86.84 Neigh | 0.019624 | 0.019624 | 0.019624 | 0.0 | 2.31 Comm | 0.03168 | 0.03168 | 0.03168 | 0.0 | 3.73 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.08 Other | | 0.05957 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 561194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561194 -395.64201 -395.64201 16.13869 -252.14656 57.398786 243.16384 -395.64201 0 561200 -395.64217 -395.64217 -73.621728 -9.0544858 -131.34519 -80.465503 -395.64217 0 561300 -395.64229 -395.64229 -0.47761472 -0.1057826 0.090613791 -1.4176753 -395.64229 0 561400 -395.64229 -395.64229 0.65204662 0.9567603 0.54188723 0.45749233 -395.64229 0 561500 -395.64229 -395.64229 0.61553688 0.77867307 0.35214856 0.715789 -395.64229 0 561600 -395.64229 -395.64229 0.040451275 0.015140788 0.090659093 0.015553943 -395.64229 0 561700 -395.64229 -395.64229 0.00055517965 0.00066375932 0.0012637733 -0.00026199363 -395.64229 0 561753 -395.64229 -395.64229 -4.033157e-05 -1.7658651e-05 -6.8543434e-05 -3.4792625e-05 -395.64229 0 Loop time of 0.809022 on 1 procs for 559 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 = -395.642006073 -395.642288743 -395.642288743 Force two-norm initial, final = 0.313384 7.12486e-08 Force max component initial, final = 0.220454 5.99279e-08 Final line search alpha, max atom move = 1 5.99279e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69645 | 0.69645 | 0.69645 | 0.0 | 86.09 Neigh | 0.032363 | 0.032363 | 0.032363 | 0.0 | 4.00 Comm | 0.015952 | 0.015952 | 0.015952 | 0.0 | 1.97 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.07 Other | | 0.06354 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 561753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561753 -395.62934 -395.62934 40.51811 -71.884949 30.323423 163.11586 -395.62934 0 561800 -395.62943 -395.62943 -4.1686697 -13.866257 6.2383741 -4.8781264 -395.62943 0 561900 -395.62943 -395.62943 1.1078865 0.27142726 1.8887432 1.163489 -395.62943 0 562000 -395.62943 -395.62943 -0.05703042 0.19131045 -0.15611125 -0.20629046 -395.62943 0 562100 -395.62943 -395.62943 -0.019804554 -0.038646521 -0.0091085307 -0.011658609 -395.62943 0 562200 -395.62943 -395.62943 -0.00029687605 0.00018120884 0.00032628666 -0.0013981236 -395.62943 0 562300 -395.62943 -395.62943 9.9791349e-08 2.7534266e-07 -6.9014476e-08 9.3045869e-08 -395.62943 0 562400 -395.62943 -395.62943 3.6540185e-09 4.744721e-09 5.7247395e-09 4.92595e-10 -395.62943 0 562408 -395.62943 -395.62943 1.8118409e-08 3.9364336e-09 2.1413596e-08 2.9005197e-08 -395.62943 0 Loop time of 0.965885 on 1 procs for 655 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 = -395.629344539 -395.629433231 -395.629433231 Force two-norm initial, final = 0.15943 3.21872e-11 Force max component initial, final = 0.142623 2.53603e-11 Final line search alpha, max atom move = 1 2.53603e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86698 | 0.86698 | 0.86698 | 0.0 | 89.76 Neigh | 0.0096376 | 0.0096376 | 0.0096376 | 0.0 | 1.00 Comm | 0.017795 | 0.017795 | 0.017795 | 0.0 | 1.84 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.07 Other | | 0.0706 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 562408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562408 -395.64098 -395.64098 63.962584 126.83647 1.6743303 63.376957 -395.64098 0 562500 -395.641 -395.641 -1.9256854 -3.4656452 -1.9095162 -0.40189486 -395.641 0 562600 -395.641 -395.641 -0.49966886 -1.3884177 -0.47352606 0.36293714 -395.641 0 562700 -395.641 -395.641 -0.6365419 -2.0723449 -0.44752776 0.61024692 -395.641 0 562800 -395.641 -395.641 -0.12483729 -0.19408469 -0.00069225938 -0.17973493 -395.641 0 562900 -395.641 -395.641 -0.012410608 0.08773065 -0.13689938 0.011936903 -395.641 0 562945 -395.641 -395.641 0.0022474148 0.0021497644 0.0026835801 0.0019088998 -395.641 0 Loop time of 0.53765 on 1 procs for 537 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.640982371 -395.64100473 -395.64100473 Force two-norm initial, final = 0.124825 3.89036e-06 Force max component initial, final = 0.110909 2.34677e-06 Final line search alpha, max atom move = 1 2.34677e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4698 | 0.4698 | 0.4698 | 0.0 | 87.38 Neigh | 0.0047455 | 0.0047455 | 0.0047455 | 0.0 | 0.88 Comm | 0.014819 | 0.014819 | 0.014819 | 0.0 | 2.76 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.10 Other | | 0.0476 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562945 -395.67608 -395.67608 48.830081 259.20268 -33.884962 -78.827479 -395.67608 0 563000 -395.67624 -395.67624 0.36692686 9.7957351 -7.2326183 -1.4623362 -395.67624 0 563100 -395.67624 -395.67624 0.069829104 0.39354633 -2.9303572 2.7462982 -395.67624 0 563200 -395.67624 -395.67624 -0.14725657 -0.18606187 0.057400703 -0.31310856 -395.67624 0 563300 -395.67624 -395.67624 0.045585825 0.061736911 0.038326491 0.036694074 -395.67624 0 563400 -395.67624 -395.67624 0.0023916725 0.0023026666 0.0057142783 -0.00084192744 -395.67624 0 563500 -395.67624 -395.67624 0.00016242529 0.00045254215 -0.00034125755 0.00037599127 -395.67624 0 563600 -395.67624 -395.67624 1.1213415e-05 7.3336064e-05 0.00017547365 -0.00021516947 -395.67624 0 563700 -395.67624 -395.67624 -1.3696735e-07 9.4613868e-06 -6.8266453e-06 -3.0456436e-06 -395.67624 0 563800 -395.67624 -395.67624 1.3147711e-09 7.764865e-10 -5.5645627e-09 8.7323897e-09 -395.67624 0 563885 -395.67624 -395.67624 3.5842655e-09 9.1749099e-10 5.6622163e-09 4.1730893e-09 -395.67624 0 Loop time of 1.20296 on 1 procs for 940 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 = -395.676081659 -395.67623922 -395.67623922 Force two-norm initial, final = 0.242221 8.89708e-12 Force max component initial, final = 0.226663 4.95171e-12 Final line search alpha, max atom move = 1 4.95171e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0225 | 1.0225 | 1.0225 | 0.0 | 84.99 Neigh | 0.010858 | 0.010858 | 0.010858 | 0.0 | 0.90 Comm | 0.046848 | 0.046848 | 0.046848 | 0.0 | 3.89 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.07 Other | | 0.1218 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563885 -395.73319 -395.73319 -39.023834 237.67015 -75.389276 -279.35237 -395.73319 0 563900 -395.73379 -395.73379 56.120081 79.696588 -8.8777341 97.54139 -395.73379 0 564000 -395.73391 -395.73391 -1.776979 -4.6519195 0.72946764 -1.4084853 -395.73391 0 564100 -395.73391 -395.73391 -0.2377099 0.18288066 -0.92267722 0.026666867 -395.73391 0 564200 -395.73391 -395.73391 -0.22969852 -0.1774684 -0.24412782 -0.26749935 -395.73391 0 564300 -395.73391 -395.73391 -8.0429467e-06 -0.00015797322 -0.00011204165 0.00024588603 -395.73391 0 564367 -395.73391 -395.73391 -6.4053595e-06 -7.382839e-06 -4.0318115e-06 -7.801428e-06 -395.73391 0 Loop time of 0.500759 on 1 procs for 482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.733194215 -395.73391286 -395.73391286 Force two-norm initial, final = 0.337791 1.00382e-08 Force max component initial, final = 0.244281 6.82246e-09 Final line search alpha, max atom move = 1 6.82246e-09 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42459 | 0.42459 | 0.42459 | 0.0 | 84.79 Neigh | 0.018682 | 0.018682 | 0.018682 | 0.0 | 3.73 Comm | 0.014264 | 0.014264 | 0.014264 | 0.0 | 2.85 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.09 Other | | 0.04265 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564367 -395.81274 -395.81274 -159.15942 118.36599 -97.676965 -498.1673 -395.81274 0 564400 -395.81443 -395.81443 -8.380467 -4.002279 -16.497307 -4.6418152 -395.81443 0 564500 -395.81452 -395.81452 -1.2671146 0.23723467 3.2417233 -7.2803018 -395.81452 0 564600 -395.81453 -395.81453 -1.1187754 -0.69987232 0.012315289 -2.6687692 -395.81453 0 564700 -395.81453 -395.81453 -0.16304637 -0.29006718 0.029718573 -0.2287905 -395.81453 0 564800 -395.81453 -395.81453 -0.00013577933 0.019009366 0.042546017 -0.061962721 -395.81453 0 564900 -395.81453 -395.81453 2.5658907e-05 7.7254303e-05 0.00018809684 -0.00018837443 -395.81453 0 565000 -395.81453 -395.81453 -1.3408911e-06 4.0226774e-06 -7.3080976e-06 -7.3725296e-07 -395.81453 0 565100 -395.81453 -395.81453 -2.6532952e-09 -9.7908778e-09 -3.0163336e-08 3.1994328e-08 -395.81453 0 565200 -395.81453 -395.81453 3.5835694e-08 4.5576689e-08 2.8781047e-08 3.3149346e-08 -395.81453 0 565203 -395.81453 -395.81453 4.3544063e-09 -1.9265939e-09 3.7234822e-09 1.1266331e-08 -395.81453 0 Loop time of 0.888797 on 1 procs for 836 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.812737392 -395.81452537 -395.81452537 Force two-norm initial, final = 0.47409 1.42293e-11 Force max component initial, final = 0.43557 9.85106e-12 Final line search alpha, max atom move = 1 9.85106e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76546 | 0.76546 | 0.76546 | 0.0 | 86.12 Neigh | 0.026712 | 0.026712 | 0.026712 | 0.0 | 3.01 Comm | 0.023902 | 0.023902 | 0.023902 | 0.0 | 2.69 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.09 Other | | 0.07169 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 63 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565203 -395.91454 -395.91454 -195.98882 136.20553 -89.154024 -635.01797 -395.91454 0 565300 -395.91717 -395.91717 4.4420103 -22.020419 20.934463 14.411988 -395.91717 0 565400 -395.91718 -395.91718 2.6841951 0.41128543 1.3351688 6.306131 -395.91718 0 565500 -395.91718 -395.91718 -0.1694125 0.10002182 0.7938268 -1.4020861 -395.91718 0 565600 -395.91718 -395.91718 0.11297806 0.17294073 0.049462496 0.11653095 -395.91718 0 565700 -395.91718 -395.91718 0.00022515829 0.0005271278 0.0011371722 -0.00098882515 -395.91718 0 565800 -395.91718 -395.91718 1.501133e-06 1.4986749e-06 1.5151614e-05 -1.214689e-05 -395.91718 0 565900 -395.91718 -395.91718 8.1128165e-08 7.3771818e-08 8.0715848e-07 -6.3754581e-07 -395.91718 0 565988 -395.91718 -395.91718 5.2369333e-09 3.7235855e-09 2.8099042e-09 9.1773102e-09 -395.91718 0 Loop time of 0.878094 on 1 procs for 785 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 = -395.91453524 -395.917183784 -395.917183784 Force two-norm initial, final = 0.595579 1.39075e-11 Force max component initial, final = 0.555082 8.02264e-12 Final line search alpha, max atom move = 1 8.02264e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74125 | 0.74125 | 0.74125 | 0.0 | 84.42 Neigh | 0.033543 | 0.033543 | 0.033543 | 0.0 | 3.82 Comm | 0.023049 | 0.023049 | 0.023049 | 0.0 | 2.62 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.09 Other | | 0.07934 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565988 -396.03377 -396.03377 -163.25649 256.13106 -59.714784 -686.18575 -396.03377 0 566000 -396.036 -396.036 -22.131756 -66.309005 -54.531106 54.444842 -396.036 0 566100 -396.03675 -396.03675 -2.6119385 -2.9917295 0.034150852 -4.878237 -396.03675 0 566200 -396.03677 -396.03677 -0.94537441 -1.068488 -1.1967368 -0.57089843 -396.03677 0 566300 -396.03677 -396.03677 -0.10954596 0.036541927 -0.27651092 -0.088668874 -396.03677 0 566400 -396.03677 -396.03677 0.046317071 0.023071771 0.0035976932 0.11228175 -396.03677 0 566500 -396.03677 -396.03677 0.004742044 -0.013654621 0.034823164 -0.0069424115 -396.03677 0 566600 -396.03677 -396.03677 0.00021004151 0.001268888 3.6792034e-05 -0.00067555547 -396.03677 0 566700 -396.03677 -396.03677 -0.00083706907 -0.00083722766 -0.000835619 -0.00083836056 -396.03677 0 566800 -396.03677 -396.03677 9.3648038e-08 9.8653678e-08 7.5984492e-08 1.0630594e-07 -396.03677 0 566848 -396.03677 -396.03677 1.4264869e-08 6.0803075e-09 2.6246574e-08 1.0467725e-08 -396.03677 0 Loop time of 0.971678 on 1 procs for 860 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.03377381 -396.036767898 -396.036767898 Force two-norm initial, final = 0.666474 2.54247e-11 Force max component initial, final = 0.599636 2.29322e-11 Final line search alpha, max atom move = 1 2.29322e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79367 | 0.79367 | 0.79367 | 0.0 | 81.68 Neigh | 0.077387 | 0.077387 | 0.077387 | 0.0 | 7.96 Comm | 0.02543 | 0.02543 | 0.02543 | 0.0 | 2.62 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.08 Other | | 0.07419 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 83 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566848 -396.1625 -396.1625 -109.59594 378.28825 -21.338936 -685.73713 -396.1625 0 566900 -396.16546 -396.16546 4.6115761 4.0737645 6.5489169 3.2120468 -396.16546 0 567000 -396.16551 -396.16551 -0.76413622 -0.90295687 -2.2898357 0.90038389 -396.16551 0 567100 -396.16551 -396.16551 0.22517346 0.15803364 0.21547114 0.30201561 -396.16551 0 567200 -396.16551 -396.16551 -0.0050905567 -0.0013902366 -0.023152017 0.0092705833 -396.16551 0 567300 -396.16551 -396.16551 5.455574e-06 8.7070256e-06 -2.7115357e-07 7.9308501e-06 -396.16551 0 567400 -396.16551 -396.16551 3.8493999e-09 1.1128004e-08 -7.9453361e-09 8.3655312e-09 -396.16551 0 567466 -396.16551 -396.16551 -1.7332931e-09 -9.752198e-09 3.0037205e-09 1.548598e-09 -396.16551 0 Loop time of 1.36834 on 1 procs for 618 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.162497608 -396.165511329 -396.165511329 Force two-norm initial, final = 0.708905 9.77282e-12 Force max component initial, final = 0.599099 8.51602e-12 Final line search alpha, max atom move = 1 8.51602e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1315 | 1.1315 | 1.1315 | 0.0 | 82.69 Neigh | 0.034957 | 0.034957 | 0.034957 | 0.0 | 2.55 Comm | 0.019752 | 0.019752 | 0.019752 | 0.0 | 1.44 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.05 Other | | 0.1813 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567466 -396.29267 -396.29267 -85.34105 414.24828 8.7072405 -678.97867 -396.29267 0 567500 -396.2955 -396.2955 -26.768024 -31.305398 -28.462315 -20.536361 -396.2955 0 567600 -396.29562 -396.29562 10.950701 5.9575865 16.252557 10.64196 -396.29562 0 567700 -396.29562 -396.29562 -0.019617497 0.0038009486 0.017837385 -0.080490824 -396.29562 0 567800 -396.29562 -396.29562 0.0055007662 0.00712262 0.0038439219 0.0055357569 -396.29562 0 567900 -396.29562 -396.29562 -4.8988869e-06 -5.6679734e-06 -6.2042594e-06 -2.8244279e-06 -396.29562 0 568000 -396.29562 -396.29562 5.2209724e-09 2.7566557e-08 -7.213529e-09 -4.6901107e-09 -396.29562 0 568100 -396.29562 -396.29562 -4.4525427e-10 -2.3579628e-10 -1.3482018e-10 -9.6514636e-10 -396.29562 0 568114 -396.29562 -396.29562 -2.1585077e-09 -2.0198393e-09 -4.8367747e-09 3.8109088e-10 -396.29562 0 Loop time of 1.00666 on 1 procs for 648 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.292665394 -396.295618713 -396.295618713 Force two-norm initial, final = 0.719646 4.76651e-12 Force max component initial, final = 0.59309 4.22475e-12 Final line search alpha, max atom move = 1 4.22475e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77134 | 0.77134 | 0.77134 | 0.0 | 76.62 Neigh | 0.098727 | 0.098727 | 0.098727 | 0.0 | 9.81 Comm | 0.041008 | 0.041008 | 0.041008 | 0.0 | 4.07 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.06 Other | | 0.09479 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568114 -396.41741 -396.41741 -61.475168 364.69443 35.916567 -585.0365 -396.41741 0 568200 -396.41932 -396.41932 4.2985216 3.266251 5.668242 3.9610719 -396.41932 0 568300 -396.41933 -396.41933 0.32390505 0.2932808 0.78034439 -0.10191005 -396.41933 0 568400 -396.41933 -396.41933 0.096086655 0.34501317 -0.48097844 0.42422524 -396.41933 0 568500 -396.41933 -396.41933 0.072796213 -0.065017143 0.2335138 0.049891984 -396.41933 0 568600 -396.41933 -396.41933 0.00071036702 0.00037787419 -0.0077039055 0.0094571324 -396.41933 0 568700 -396.41933 -396.41933 1.8048869e-05 1.4344119e-05 1.9163917e-05 2.063857e-05 -396.41933 0 568800 -396.41933 -396.41933 1.127227e-06 -1.1528236e-07 3.3917892e-06 1.0517425e-07 -396.41933 0 568900 -396.41933 -396.41933 1.8794974e-08 -2.2612903e-08 -1.1150499e-08 9.0148325e-08 -396.41933 0 568950 -396.41933 -396.41933 1.2403767e-08 1.5787257e-08 1.2526381e-08 8.8976618e-09 -396.41933 0 Loop time of 1.11695 on 1 procs for 836 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.417406546 -396.41933119 -396.41933119 Force two-norm initial, final = 0.623041 1.92748e-11 Force max component initial, final = 0.510961 1.37831e-11 Final line search alpha, max atom move = 1 1.37831e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94506 | 0.94506 | 0.94506 | 0.0 | 84.61 Neigh | 0.021719 | 0.021719 | 0.021719 | 0.0 | 1.94 Comm | 0.037734 | 0.037734 | 0.037734 | 0.0 | 3.38 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.08 Other | | 0.1114 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 47 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 : 568950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568950 -396.52608 -396.52608 -11.897586 300.97369 90.810446 -427.4769 -396.52608 0 569000 -396.52686 -396.52686 24.914999 -15.355082 43.982687 46.117392 -396.52686 0 569100 -396.52688 -396.52688 -2.3924873 -1.7849043 -2.401742 -2.9908156 -396.52688 0 569200 -396.52688 -396.52688 -0.23588661 -0.30287395 0.12387145 -0.52865733 -396.52688 0 569300 -396.52688 -396.52688 0.054846117 0.21649208 -0.5260072 0.47405347 -396.52688 0 569400 -396.52688 -396.52688 0.046890848 0.08818829 0.13283003 -0.080345776 -396.52688 0 569483 -396.52688 -396.52688 -0.030189393 -0.053160317 -0.011831431 -0.025576429 -396.52688 0 Loop time of 0.669781 on 1 procs for 533 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 = -396.526084654 -396.526880281 -396.526880281 Force two-norm initial, final = 0.473008 5.26997e-05 Force max component initial, final = 0.37332 4.64137e-05 Final line search alpha, max atom move = 1 4.64137e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5814 | 0.5814 | 0.5814 | 0.0 | 86.80 Neigh | 0.02003 | 0.02003 | 0.02003 | 0.0 | 2.99 Comm | 0.016717 | 0.016717 | 0.016717 | 0.0 | 2.50 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.08 Other | | 0.05097 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 569483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569483 -396.61233 -396.61233 -18.101759 178.86886 143.98244 -377.15658 -396.61233 0 569500 -396.61276 -396.61276 -6.9680152 -75.047278 -92.003849 146.14708 -396.61276 0 569600 -396.61286 -396.61286 -1.415288 -0.17000979 -2.2148832 -1.8609711 -396.61286 0 569700 -396.61286 -396.61286 -0.65156387 -0.87804463 -0.14504163 -0.93160534 -396.61286 0 569800 -396.61286 -396.61286 0.21779854 -0.12842894 0.010499555 0.771325 -396.61286 0 569900 -396.61286 -396.61286 -0.063382314 -0.011169743 -0.10523278 -0.073744414 -396.61286 0 570000 -396.61286 -396.61286 -1.5913262e-05 -0.00028722634 -0.00019404214 0.00043352869 -396.61286 0 570100 -396.61286 -396.61286 -6.8055969e-07 -6.1022359e-07 -6.0647119e-07 -8.2498429e-07 -396.61286 0 570200 -396.61286 -396.61286 3.2937302e-11 -4.5545889e-09 9.2909556e-09 -4.6375547e-09 -396.61286 0 570228 -396.61286 -396.61286 1.4663876e-09 4.5642018e-09 -8.5122572e-10 6.8618669e-10 -396.61286 0 Loop time of 0.808041 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 = -396.612334308 -396.612862402 -396.612862402 Force two-norm initial, final = 0.391481 5.9174e-12 Force max component initial, final = 0.329366 3.98516e-12 Final line search alpha, max atom move = 1 3.98516e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69254 | 0.69254 | 0.69254 | 0.0 | 85.71 Neigh | 0.019598 | 0.019598 | 0.019598 | 0.0 | 2.43 Comm | 0.0228 | 0.0228 | 0.0228 | 0.0 | 2.82 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.10 Other | | 0.07214 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 570228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570228 -396.67595 -396.67595 -40.146484 33.739556 190.97279 -345.1518 -396.67595 0 570300 -396.67641 -396.67641 0.57031494 0.48685157 -6.0221828 7.2462761 -396.67641 0 570400 -396.67642 -396.67642 -0.29326842 -0.07127994 -0.93094964 0.12242433 -396.67642 0 570500 -396.67642 -396.67642 -0.23862857 -0.58837378 -0.012857801 -0.11465412 -396.67642 0 570600 -396.67642 -396.67642 0.020509853 -0.048165808 0.086240963 0.023454402 -396.67642 0 570700 -396.67642 -396.67642 0.019382786 0.024600342 -0.030088532 0.063636549 -396.67642 0 570800 -396.67642 -396.67642 0.0003469787 0.00031154219 0.00017601931 0.0005533746 -396.67642 0 570900 -396.67642 -396.67642 7.638314e-05 0.00010633483 0.00010892214 1.3892442e-05 -396.67642 0 570928 -396.67642 -396.67642 3.6565687e-06 -3.422845e-06 2.2754308e-06 1.211712e-05 -396.67642 0 Loop time of 0.976264 on 1 procs for 700 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.675952879 -396.67642427 -396.67642427 Force two-norm initial, final = 0.350824 1.14117e-08 Force max component initial, final = 0.301405 1.0583e-08 Final line search alpha, max atom move = 1 1.0583e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82491 | 0.82491 | 0.82491 | 0.0 | 84.50 Neigh | 0.021428 | 0.021428 | 0.021428 | 0.0 | 2.19 Comm | 0.022827 | 0.022827 | 0.022827 | 0.0 | 2.34 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.08 Other | | 0.1062 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570928 -396.71769 -396.71769 -45.764229 -96.597331 234.68334 -275.3787 -396.71769 0 571000 -396.71803 -396.71803 2.4098613 1.7554845 2.4412916 3.032808 -396.71803 0 571100 -396.71804 -396.71804 -1.8629423 -1.958608 -2.0359311 -1.5942877 -396.71804 0 571200 -396.71804 -396.71804 0.21875327 -0.90106221 0.37624063 1.1810814 -396.71804 0 571300 -396.71804 -396.71804 0.07511269 0.10797005 -0.070804423 0.18817244 -396.71804 0 571400 -396.71804 -396.71804 0.0003158358 -0.0040940027 -0.0044734207 0.0095149308 -396.71804 0 571500 -396.71804 -396.71804 0.0012902741 0.00034185904 0.0040433092 -0.00051434604 -396.71804 0 571600 -396.71804 -396.71804 -5.2639059e-05 -3.3208557e-05 -8.4107438e-05 -4.0601182e-05 -396.71804 0 571700 -396.71804 -396.71804 1.3278513e-06 1.7146688e-06 8.4557104e-07 1.4233142e-06 -396.71804 0 571800 -396.71804 -396.71804 1.1953729e-08 1.8515823e-08 5.9444748e-09 1.1400889e-08 -396.71804 0 571806 -396.71804 -396.71804 1.8632386e-09 3.1557271e-09 -4.5773127e-10 2.8917199e-09 -396.71804 0 Loop time of 1.08737 on 1 procs for 878 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.71768886 -396.7180381 -396.7180381 Force two-norm initial, final = 0.330796 9.48304e-12 Force max component initial, final = 0.240461 2.75557e-12 Final line search alpha, max atom move = 1 2.75557e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94299 | 0.94299 | 0.94299 | 0.0 | 86.72 Neigh | 0.017904 | 0.017904 | 0.017904 | 0.0 | 1.65 Comm | 0.026918 | 0.026918 | 0.026918 | 0.0 | 2.48 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.08 Other | | 0.09847 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 571806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571806 -396.73765 -396.73765 -33.872117 -207.16153 267.28329 -161.73811 -396.73765 0 571900 -396.73782 -396.73782 -0.064483571 -0.32086068 -1.2643235 1.3917335 -396.73782 0 572000 -396.73782 -396.73782 -0.0097315727 -0.040509209 0.0079931508 0.0033213398 -396.73782 0 572100 -396.73782 -396.73782 0.00012454986 -0.00011975735 0.00054512151 -5.1714564e-05 -396.73782 0 572200 -396.73782 -396.73782 -1.2201245e-07 -1.819999e-07 -4.859236e-08 -1.3544509e-07 -396.73782 0 572300 -396.73782 -396.73782 -1.5582461e-07 -2.0190345e-07 -2.0660858e-07 -5.8961803e-08 -396.73782 0 Loop time of 0.564952 on 1 procs for 494 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 = -396.737654462 -396.737823532 -396.737823532 Force two-norm initial, final = 0.328983 2.58156e-10 Force max component initial, final = 0.233377 1.80354e-10 Final line search alpha, max atom move = 1 1.80354e-10 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48533 | 0.48533 | 0.48533 | 0.0 | 85.91 Neigh | 0.010417 | 0.010417 | 0.010417 | 0.0 | 1.84 Comm | 0.013598 | 0.013598 | 0.013598 | 0.0 | 2.41 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.08 Other | | 0.05504 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 572300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572300 -396.73516 -396.73516 -33.601471 -311.8926 268.495 -57.406818 -396.73516 0 572400 -396.73525 -396.73525 0.090926301 -0.046004832 1.2197628 -0.90097905 -396.73525 0 572500 -396.73525 -396.73525 -0.3654994 0.34247891 -1.1559933 -0.28298379 -396.73525 0 572600 -396.73525 -396.73525 0.10852702 -0.26172491 0.13389527 0.4534107 -396.73525 0 572700 -396.73525 -396.73525 0.067161911 0.14564988 0.23823886 -0.182403 -396.73525 0 572800 -396.73525 -396.73525 -0.00021478168 -0.00038305448 -6.9844373e-05 -0.00019144619 -396.73525 0 572900 -396.73525 -396.73525 5.5933386e-07 -6.7166077e-06 7.4704546e-06 9.2415466e-07 -396.73525 0 573000 -396.73525 -396.73525 1.245846e-07 1.1214804e-07 2.2096912e-07 4.063664e-08 -396.73525 0 573097 -396.73525 -396.73525 -3.6998908e-09 -2.1764231e-09 -6.6416351e-09 -2.2816141e-09 -396.73525 0 Loop time of 0.817954 on 1 procs for 797 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 = -396.73516414 -396.7352533 -396.7352533 Force two-norm initial, final = 0.363365 1.09244e-11 Force max component initial, final = 0.272317 5.79742e-12 Final line search alpha, max atom move = 1 5.79742e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72568 | 0.72568 | 0.72568 | 0.0 | 88.72 Neigh | 0.0060658 | 0.0060658 | 0.0060658 | 0.0 | 0.74 Comm | 0.020495 | 0.020495 | 0.020495 | 0.0 | 2.51 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.09 Other | | 0.06482 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573097 -396.70965 -396.70965 -67.131279 -424.93219 226.49245 -2.9540971 -396.70965 0 573100 -396.70973 -396.70973 -1.7525871 9.2260128 -15.841301 1.3575272 -396.70973 0 573200 -396.70975 -396.70975 1.4701543 0.81784814 2.5281642 1.0644506 -396.70975 0 573300 -396.70975 -396.70975 0.077150207 0.30973037 0.0084074001 -0.086687147 -396.70975 0 573400 -396.70975 -396.70975 0.025553287 -0.024896919 0.080911071 0.020645709 -396.70975 0 573500 -396.70975 -396.70975 0.00028415762 0.0002478614 0.00031304376 0.00029156771 -396.70975 0 573600 -396.70975 -396.70975 4.6690222e-09 3.217995e-08 -1.114976e-08 -7.023124e-09 -396.70975 0 573637 -396.70975 -396.70975 -3.1574456e-07 -4.4503973e-07 -2.7514525e-07 -2.270487e-07 -396.70975 0 Loop time of 0.630853 on 1 procs for 540 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.709648633 -396.709745283 -396.709745283 Force two-norm initial, final = 0.420955 5.03254e-10 Force max component initial, final = 0.371003 3.88653e-10 Final line search alpha, max atom move = 1 3.88653e-10 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54341 | 0.54341 | 0.54341 | 0.0 | 86.14 Neigh | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.12 Comm | 0.013755 | 0.013755 | 0.013755 | 0.0 | 2.18 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.08 Other | | 0.07226 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573637 -396.66161 -396.66161 -72.951828 -480.77058 186.08523 75.829861 -396.66161 0 573700 -396.66172 -396.66172 0.16818309 1.7213655 -1.0384403 -0.17837599 -396.66172 0 573800 -396.66172 -396.66172 -0.032959132 -0.24758966 0.27814436 -0.12943209 -396.66172 0 573900 -396.66172 -396.66172 -0.000550372 -0.00068467832 -0.00092060693 -4.5830755e-05 -396.66172 0 574000 -396.66172 -396.66172 5.3719326e-05 5.0720595e-05 5.1564803e-05 5.887258e-05 -396.66172 0 574100 -396.66172 -396.66172 -2.5180185e-08 -6.4671976e-08 -4.2881225e-08 3.2012647e-08 -396.66172 0 574197 -396.66172 -396.66172 3.8376402e-09 2.9813881e-09 4.7897093e-09 3.7418231e-09 -396.66172 0 Loop time of 1.16638 on 1 procs for 560 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.661608684 -396.661716255 -396.661716255 Force two-norm initial, final = 0.455239 7.14016e-12 Force max component initial, final = 0.419734 4.18057e-12 Final line search alpha, max atom move = 1 4.18057e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0306 | 1.0306 | 1.0306 | 0.0 | 88.36 Neigh | 0.001605 | 0.001605 | 0.001605 | 0.0 | 0.14 Comm | 0.015633 | 0.015633 | 0.015633 | 0.0 | 1.34 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.05 Other | | 0.1178 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574197 -396.59447 -396.59447 7.7103381 -421.4594 167.57554 277.01487 -396.59447 0 574200 -396.59456 -396.59456 -33.477909 -25.030121 -73.748398 -1.6552093 -396.59456 0 574300 -396.59478 -396.59478 -1.2011298 0.40740271 -2.8406364 -1.1701558 -396.59478 0 574400 -396.59478 -396.59478 -2.6971487 -0.23059794 -1.8664824 -5.9943656 -396.59478 0 574500 -396.59478 -396.59478 -0.43249223 -0.99335809 -1.5385123 1.2343937 -396.59478 0 574600 -396.59478 -396.59478 -0.11505129 -0.046553187 -0.32200175 0.023401073 -396.59478 0 574700 -396.59478 -396.59478 -2.1124138e-05 0.00028587441 -0.00044096425 9.1717429e-05 -396.59478 0 574800 -396.59478 -396.59478 2.4566838e-06 -2.6261698e-06 -5.0174319e-06 1.5013653e-05 -396.59478 0 574897 -396.59478 -396.59478 3.2080789e-06 4.1128895e-06 9.7009931e-07 4.541248e-06 -396.59478 0 Loop time of 1.51971 on 1 procs for 700 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.5944688 -396.59478 -396.59478 Force two-norm initial, final = 0.466315 5.41835e-09 Force max component initial, final = 0.367934 3.96393e-09 Final line search alpha, max atom move = 1 3.96393e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3144 | 1.3144 | 1.3144 | 0.0 | 86.49 Neigh | 0.030048 | 0.030048 | 0.030048 | 0.0 | 1.98 Comm | 0.033801 | 0.033801 | 0.033801 | 0.0 | 2.22 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.05 Other | | 0.1405 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574897 -396.51785 -396.51785 137.62862 -293.78728 150.35518 556.31795 -396.51785 0 574900 -396.51801 -396.51801 85.156574 64.967678 -89.753103 280.25515 -396.51801 0 575000 -396.51917 -396.51917 -5.5986046 -11.076256 -4.7496237 -0.96993379 -396.51917 0 575100 -396.51917 -396.51917 0.068687477 1.1417225 1.2137502 -2.1494103 -396.51917 0 575200 -396.51918 -396.51918 0.53375737 -0.13390132 0.15076329 1.5844101 -396.51918 0 575300 -396.51918 -396.51918 -0.040604871 0.018567219 -0.077906943 -0.06247489 -396.51918 0 575400 -396.51918 -396.51918 0.00020029965 0.00028905475 0.00011998942 0.00019185477 -396.51918 0 575500 -396.51918 -396.51918 -4.2375381e-07 -7.2777383e-07 -4.3480886e-07 -1.0867874e-07 -396.51918 0 575600 -396.51918 -396.51918 -1.2696024e-08 -1.2997318e-08 -1.5424586e-08 -9.6661678e-09 -396.51918 0 575700 -396.51918 -396.51918 -2.0527746e-08 1.0546204e-08 -4.6160502e-08 -2.596894e-08 -396.51918 0 575705 -396.51918 -396.51918 1.0936537e-08 1.1429069e-08 -2.0116994e-10 2.1581713e-08 -396.51918 0 Loop time of 1.45857 on 1 procs for 808 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.517849894 -396.519175673 -396.519175673 Force two-norm initial, final = 0.577037 2.20324e-11 Force max component initial, final = 0.48567 1.88381e-11 Final line search alpha, max atom move = 1 1.88381e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2421 | 1.2421 | 1.2421 | 0.0 | 85.16 Neigh | 0.045953 | 0.045953 | 0.045953 | 0.0 | 3.15 Comm | 0.052295 | 0.052295 | 0.052295 | 0.0 | 3.59 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.06 Other | | 0.1172 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 62 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 : 575705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575705 -396.44417 -396.44417 175.44161 -224.67421 129.07333 621.92571 -396.44417 0 575800 -396.44588 -396.44588 -3.6496177 -3.8894634 1.2630218 -8.3224114 -396.44588 0 575900 -396.44589 -396.44589 2.1351922 0.66608074 3.4206831 2.3188126 -396.44589 0 576000 -396.44589 -396.44589 -0.82403762 -2.2002726 -1.6095381 1.3376978 -396.44589 0 576100 -396.44589 -396.44589 0.059950996 0.020653 0.40801599 -0.248816 -396.44589 0 576200 -396.44589 -396.44589 0.0094183124 0.0022217022 -0.00057785733 0.026611092 -396.44589 0 576300 -396.44589 -396.44589 -0.017932251 -0.019971992 -0.018860437 -0.014964324 -396.44589 0 576400 -396.44589 -396.44589 -0.00083445871 0.0013333851 -0.0021083867 -0.0017283746 -396.44589 0 576500 -396.44589 -396.44589 3.4727713e-06 4.7615756e-06 2.4209877e-06 3.2357507e-06 -396.44589 0 576525 -396.44589 -396.44589 -5.5476449e-08 -4.9462774e-07 2.928035e-07 3.5394891e-08 -396.44589 0 Loop time of 1.02913 on 1 procs for 820 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 = -396.444172027 -396.44588949 -396.44588949 Force two-norm initial, final = 0.604236 5.09351e-10 Force max component initial, final = 0.543013 4.3201e-10 Final line search alpha, max atom move = 1 4.3201e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8922 | 0.8922 | 0.8922 | 0.0 | 86.69 Neigh | 0.041639 | 0.041639 | 0.041639 | 0.0 | 4.05 Comm | 0.023131 | 0.023131 | 0.023131 | 0.0 | 2.25 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.08 Other | | 0.07119 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576525 -396.3793 -396.3793 154.97665 -187.21581 115.76606 536.37971 -396.3793 0 576600 -396.38058 -396.38058 13.199345 32.933773 4.7797327 1.8845298 -396.38058 0 576700 -396.38059 -396.38059 3.2848109 7.9477602 0.87946534 1.0272071 -396.38059 0 576800 -396.38059 -396.38059 2.3271882 4.3875017 -0.098448162 2.6925111 -396.38059 0 576900 -396.3806 -396.3806 0.90880269 0.77698818 1.2976083 0.65181162 -396.3806 0 577000 -396.3806 -396.3806 0.010006967 0.0012028416 0.06659516 -0.037777099 -396.3806 0 577075 -396.3806 -396.3806 -0.0022063671 0.0066904847 -0.0093274347 -0.0039821514 -396.3806 0 Loop time of 0.665431 on 1 procs for 550 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 = -396.379300135 -396.380596309 -396.380596309 Force two-norm initial, final = 0.520438 1.0718e-05 Force max component initial, final = 0.468396 8.14621e-06 Final line search alpha, max atom move = 1 8.14621e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53546 | 0.53546 | 0.53546 | 0.0 | 80.47 Neigh | 0.033961 | 0.033961 | 0.033961 | 0.0 | 5.10 Comm | 0.044209 | 0.044209 | 0.044209 | 0.0 | 6.64 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.08 Other | | 0.05114 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577075 -396.32574 -396.32574 69.979969 -257.25441 91.838401 375.35592 -396.32574 0 577100 -396.32635 -396.32635 37.204138 52.422945 -2.7181295 61.9076 -396.32635 0 577200 -396.32641 -396.32641 -1.0312654 -0.96755899 -3.1552522 1.0290149 -396.32641 0 577300 -396.32641 -396.32641 0.42796229 -1.7262691 1.719341 1.2908149 -396.32641 0 577400 -396.32641 -396.32641 0.27591713 -0.65737561 0.93169954 0.55342745 -396.32641 0 577500 -396.32641 -396.32641 -0.069406128 -0.045555507 -0.11867999 -0.043982884 -396.32641 0 577600 -396.32641 -396.32641 -0.00021441115 -0.0010023622 -0.0017317106 0.0020908394 -396.32641 0 577700 -396.32641 -396.32641 -4.072087e-06 -4.4265987e-06 -4.5611563e-06 -3.2285061e-06 -396.32641 0 577800 -396.32641 -396.32641 -1.0186278e-08 -9.9565012e-08 -2.0698692e-07 2.759931e-07 -396.32641 0 577882 -396.32641 -396.32641 -5.6780139e-09 -5.3805547e-09 -5.2320898e-09 -6.4213973e-09 -396.32641 0 Loop time of 0.875233 on 1 procs for 807 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.32574073 -396.326411473 -396.326411473 Force two-norm initial, final = 0.414576 9.73628e-12 Force max component initial, final = 0.327828 5.60766e-12 Final line search alpha, max atom move = 1 5.60766e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76345 | 0.76345 | 0.76345 | 0.0 | 87.23 Neigh | 0.017527 | 0.017527 | 0.017527 | 0.0 | 2.00 Comm | 0.023793 | 0.023793 | 0.023793 | 0.0 | 2.72 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.08 Other | | 0.06956 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577882 -396.28461 -396.28461 -12.120925 -296.82484 55.993748 204.46831 -396.28461 0 577900 -396.28482 -396.28482 18.705346 54.972878 40.046639 -38.903481 -396.28482 0 578000 -396.28485 -396.28485 4.0222971 4.5848014 3.2756205 4.2064695 -396.28485 0 578100 -396.28485 -396.28485 1.8353687 2.3859381 1.8359425 1.2842254 -396.28485 0 578200 -396.28485 -396.28485 0.55785995 0.275399 1.218689 0.17949182 -396.28485 0 578300 -396.28485 -396.28485 -0.21451841 -0.387638 -0.28288064 0.026963421 -396.28485 0 578400 -396.28485 -396.28485 -0.019488087 -0.018203922 0.018192142 -0.05845248 -396.28485 0 578500 -396.28485 -396.28485 -0.014304524 0.011647249 -0.0078130955 -0.046747724 -396.28485 0 578600 -396.28485 -396.28485 0.00079581183 0.0074820336 -0.0053443355 0.00024973741 -396.28485 0 578700 -396.28485 -396.28485 -9.361045e-07 1.2773805e-06 1.8300509e-05 -2.2386203e-05 -396.28485 0 578794 -396.28485 -396.28485 -9.6107299e-09 -3.2651945e-08 -1.400666e-08 1.7826415e-08 -396.28485 0 Loop time of 1.03238 on 1 procs for 912 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 = -396.284614383 -396.284848121 -396.284848121 Force two-norm initial, final = 0.322464 3.91946e-11 Force max component initial, final = 0.259259 2.85246e-11 Final line search alpha, max atom move = 1 2.85246e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88072 | 0.88072 | 0.88072 | 0.0 | 85.31 Neigh | 0.013473 | 0.013473 | 0.013473 | 0.0 | 1.30 Comm | 0.025137 | 0.025137 | 0.025137 | 0.0 | 2.43 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.09 Other | | 0.1119 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 578794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578794 -396.25866 -396.25866 -37.275681 -201.7935 15.711625 74.254834 -396.25866 0 578800 -396.2587 -396.2587 -13.680149 -38.085575 58.377331 -61.332202 -396.2587 0 578900 -396.25871 -396.25871 0.42691273 0.048963501 0.59928753 0.63248716 -396.25871 0 579000 -396.25871 -396.25871 0.0010645951 0.014020634 -0.0082898092 -0.0025370391 -396.25871 0 579100 -396.25871 -396.25871 7.4661407e-05 7.1838628e-05 8.8292162e-05 6.385343e-05 -396.25871 0 579200 -396.25871 -396.25871 -2.2311937e-07 -3.3624244e-07 -1.3318006e-07 -1.999356e-07 -396.25871 0 579205 -396.25871 -396.25871 1.9051617e-08 6.6334532e-08 -3.8607697e-08 2.9428016e-08 -396.25871 0 Loop time of 0.921445 on 1 procs for 411 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.258663028 -396.258710703 -396.258710703 Force two-norm initial, final = 0.18953 5.66757e-10 Force max component initial, final = 0.176255 1.67263e-10 Final line search alpha, max atom move = 1 1.67263e-10 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79597 | 0.79597 | 0.79597 | 0.0 | 86.38 Neigh | 0.018822 | 0.018822 | 0.018822 | 0.0 | 2.04 Comm | 0.012945 | 0.012945 | 0.012945 | 0.0 | 1.40 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.06 Other | | 0.09304 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 579205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579205 -396.25068 -396.25068 -35.209287 -46.714583 -25.071772 -33.841507 -396.25068 0 579300 -396.25068 -396.25068 0.49922156 0.93553729 0.085534177 0.47659321 -396.25068 0 579400 -396.25069 -396.25069 -0.16190202 -0.17203147 -0.093730659 -0.21994395 -396.25069 0 579500 -396.25069 -396.25069 -0.14025785 -0.14595509 -0.1712761 -0.10354237 -396.25069 0 579600 -396.25069 -396.25069 -0.0074758819 -0.048410895 -0.11066034 0.13664359 -396.25069 0 579700 -396.25069 -396.25069 -0.00014119463 -0.0010842744 -0.00077440261 0.0014350931 -396.25069 0 579800 -396.25069 -396.25069 -4.6650313e-07 -7.5639732e-06 1.6816275e-06 4.4828363e-06 -396.25069 0 579900 -396.25069 -396.25069 3.1769408e-09 -1.0182006e-08 1.1663059e-08 8.0497692e-09 -396.25069 0 580000 -396.25069 -396.25069 5.1131916e-09 1.38249e-08 2.2783794e-08 -2.1269119e-08 -396.25069 0 580011 -396.25069 -396.25069 2.9220485e-09 4.0921009e-09 1.7848164e-09 2.8892282e-09 -396.25069 0 Loop time of 1.09481 on 1 procs for 806 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 = -396.250675048 -396.250685067 -396.250685067 Force two-norm initial, final = 0.0557785 5.48113e-12 Force max component initial, final = 0.0408017 3.57413e-12 Final line search alpha, max atom move = 1 3.57413e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95122 | 0.95122 | 0.95122 | 0.0 | 86.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040089 | 0.040089 | 0.040089 | 0.0 | 3.66 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.08 Other | | 0.1024 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580011 -396.26156 -396.26156 -31.783522 106.46171 -64.239586 -137.57269 -396.26156 0 580100 -396.26166 -396.26166 0.055844602 -1.2565019 -1.9613836 3.3854193 -396.26166 0 580200 -396.26166 -396.26166 -0.21095604 -0.24153361 -0.010441758 -0.38089275 -396.26166 0 580300 -396.26166 -396.26166 -0.10291646 -0.52653055 0.025742349 0.19203881 -396.26166 0 580400 -396.26166 -396.26166 -0.019879106 -0.005237431 -0.15124878 0.096848889 -396.26166 0 580500 -396.26166 -396.26166 -0.00026790279 0.0013415337 -0.0043965078 0.0022512658 -396.26166 0 580600 -396.26166 -396.26166 -5.7559999e-06 -6.1926774e-05 1.4583523e-06 4.3200422e-05 -396.26166 0 580700 -396.26166 -396.26166 -6.8792127e-08 -5.6268215e-07 2.747979e-07 8.1507872e-08 -396.26166 0 580800 -396.26166 -396.26166 5.4966e-09 2.6848411e-09 1.3026451e-08 7.7850789e-10 -396.26166 0 580881 -396.26166 -396.26166 6.4910015e-10 4.8069261e-10 4.4482466e-10 1.0217832e-09 -396.26166 0 Loop time of 1.14418 on 1 procs for 870 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.261556443 -396.261661656 -396.261661656 Force two-norm initial, final = 0.165207 1.76474e-12 Force max component initial, final = 0.120156 8.92458e-13 Final line search alpha, max atom move = 1 8.92458e-13 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0002 | 1.0002 | 1.0002 | 0.0 | 87.42 Neigh | 0.0054343 | 0.0054343 | 0.0054343 | 0.0 | 0.47 Comm | 0.0251 | 0.0251 | 0.0251 | 0.0 | 2.19 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.08 Other | | 0.1123 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580881 -396.29045 -396.29045 -53.970852 189.02579 -98.244557 -252.69379 -396.29045 0 580900 -396.29076 -396.29076 22.252909 9.2303287 39.324035 18.204364 -396.29076 0 581000 -396.29082 -396.29082 0.81509445 -1.8185566 3.5903155 0.6735245 -396.29082 0 581100 -396.29082 -396.29082 0.18381388 0.12218385 0.5660634 -0.13680561 -396.29082 0 581200 -396.29082 -396.29082 0.03000476 0.013165108 0.018636736 0.058212434 -396.29082 0 581300 -396.29082 -396.29082 0.013826902 0.016449494 0.018330286 0.0067009262 -396.29082 0 581400 -396.29082 -396.29082 3.5841093e-06 4.2709994e-06 5.1118502e-06 1.3694782e-06 -396.29082 0 581500 -396.29082 -396.29082 -1.2036461e-07 2.2489554e-07 9.4276522e-08 -6.802659e-07 -396.29082 0 581600 -396.29082 -396.29082 -3.6752669e-08 -3.866722e-08 -4.654323e-08 -2.5047558e-08 -396.29082 0 581694 -396.29082 -396.29082 5.2356606e-09 3.5338779e-09 7.2743089e-09 4.8987951e-09 -396.29082 0 Loop time of 0.880827 on 1 procs for 813 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.290453588 -396.290824347 -396.290824347 Force two-norm initial, final = 0.295044 8.84997e-12 Force max component initial, final = 0.220694 6.35294e-12 Final line search alpha, max atom move = 1 6.35294e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75224 | 0.75224 | 0.75224 | 0.0 | 85.40 Neigh | 0.023635 | 0.023635 | 0.023635 | 0.0 | 2.68 Comm | 0.02522 | 0.02522 | 0.02522 | 0.0 | 2.86 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.10 Other | | 0.07871 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 581694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581694 -396.33647 -396.33647 -121.86922 148.73797 -124.75888 -389.58676 -396.33647 0 581700 -396.33705 -396.33705 59.058201 65.355453 36.298031 75.521118 -396.33705 0 581800 -396.33736 -396.33736 -0.83132469 7.1383314 -5.4117476 -4.2205579 -396.33736 0 581900 -396.33736 -396.33736 1.3629949 4.9131956 -2.4894591 1.6652482 -396.33736 0 582000 -396.33737 -396.33737 1.1299996 -2.0664659 2.0708631 3.3856016 -396.33737 0 582100 -396.33737 -396.33737 -0.052791045 -0.52707916 0.067383697 0.30132233 -396.33737 0 582200 -396.33737 -396.33737 0.0034753326 0.0049372969 0.0035484832 0.0019402177 -396.33737 0 582300 -396.33737 -396.33737 -4.1355719e-05 -9.3879876e-05 -3.4686797e-05 4.4995172e-06 -396.33737 0 582400 -396.33737 -396.33737 -5.2501175e-07 -6.40297e-07 -3.9262367e-07 -5.421146e-07 -396.33737 0 582466 -396.33737 -396.33737 1.3046452e-08 1.3664256e-08 1.3064596e-08 1.2410503e-08 -396.33737 0 Loop time of 1.31607 on 1 procs for 772 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 = -396.336465479 -396.337366652 -396.337366652 Force two-norm initial, final = 0.391943 2.28696e-11 Force max component initial, final = 0.340226 1.19299e-11 Final line search alpha, max atom move = 1 1.19299e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1388 | 1.1388 | 1.1388 | 0.0 | 86.53 Neigh | 0.021647 | 0.021647 | 0.021647 | 0.0 | 1.64 Comm | 0.037956 | 0.037956 | 0.037956 | 0.0 | 2.88 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.07 Other | | 0.1166 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 582466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582466 -396.39846 -396.39846 -153.14997 167.89597 -140.82673 -486.51914 -396.39846 0 582500 -396.39978 -396.39978 -27.57337 -40.165753 -15.362442 -27.191913 -396.39978 0 582600 -396.39988 -396.39988 0.72672379 -1.7149492 2.03235 1.8627707 -396.39988 0 582700 -396.39988 -396.39988 0.47930743 1.4500486 -0.14611108 0.13398478 -396.39988 0 582800 -396.39988 -396.39988 0.19352164 -0.10757513 -0.074636263 0.7627763 -396.39988 0 582900 -396.39988 -396.39988 0.67605374 1.1976848 0.07499799 0.75547839 -396.39988 0 583000 -396.39988 -396.39988 0.00096309214 0.0098659623 0.0036150224 -0.010591708 -396.39988 0 583100 -396.39988 -396.39988 0.00034365777 0.00035909814 0.00024138549 0.00043048968 -396.39988 0 583200 -396.39988 -396.39988 -7.5567466e-08 2.4066533e-07 -2.5918139e-07 -2.0818634e-07 -396.39988 0 583300 -396.39988 -396.39988 -3.8303019e-09 6.7763992e-09 -1.7729964e-09 -1.6494309e-08 -396.39988 0 583400 -396.39988 -396.39988 1.2888563e-09 7.9066481e-10 5.805559e-10 2.4953482e-09 -396.39988 0 583432 -396.39988 -396.39988 5.5512568e-10 2.0543676e-09 -1.0571545e-09 6.6816396e-10 -396.39988 0 Loop time of 1.05056 on 1 procs for 966 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.3984574 -396.399882034 -396.399882034 Force two-norm initial, final = 0.481155 4.48531e-12 Force max component initial, final = 0.42481 1.79322e-12 Final line search alpha, max atom move = 1 1.79322e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86209 | 0.86209 | 0.86209 | 0.0 | 82.06 Neigh | 0.064743 | 0.064743 | 0.064743 | 0.0 | 6.16 Comm | 0.026955 | 0.026955 | 0.026955 | 0.0 | 2.57 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.08 Other | | 0.09569 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583432 -396.472 -396.472 -133.84997 265.16233 -157.34706 -509.36518 -396.472 0 583500 -396.47354 -396.47354 16.646199 42.08181 20.852429 -12.995643 -396.47354 0 583600 -396.47358 -396.47358 2.1670817 3.5146018 0.65576527 2.330878 -396.47358 0 583700 -396.47358 -396.47358 -0.5840376 0.51009515 -3.1545458 0.89233788 -396.47358 0 583800 -396.47358 -396.47358 0.5645963 0.063224649 0.55183576 1.0787285 -396.47358 0 583900 -396.47358 -396.47358 0.064240551 -0.020990799 0.20170326 0.012009189 -396.47358 0 584000 -396.47358 -396.47358 -0.00051262061 -0.00057469486 -0.00032418466 -0.00063898232 -396.47358 0 584040 -396.47358 -396.47358 2.3308691e-05 2.9531806e-05 0.00014382263 -0.00010342837 -396.47358 0 Loop time of 0.726715 on 1 procs for 608 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.472004664 -396.473577443 -396.473577443 Force two-norm initial, final = 0.535469 1.57916e-07 Force max component initial, final = 0.444671 1.25544e-07 Final line search alpha, max atom move = 1 1.25544e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63223 | 0.63223 | 0.63223 | 0.0 | 87.00 Neigh | 0.027496 | 0.027496 | 0.027496 | 0.0 | 3.78 Comm | 0.016992 | 0.016992 | 0.016992 | 0.0 | 2.34 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.08 Other | | 0.0493 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584040 -396.54871 -396.54871 -34.701479 402.58512 -183.70322 -322.98633 -396.54871 0 584100 -396.54938 -396.54938 2.2197073 20.158967 -2.6151879 -10.884658 -396.54938 0 584200 -396.54938 -396.54938 -0.19129864 -1.9491726 4.0693015 -2.6940249 -396.54938 0 584300 -396.54939 -396.54939 0.44399262 1.4286774 -0.19869809 0.10199855 -396.54939 0 584400 -396.54939 -396.54939 0.50507676 3.1909925 -2.5075782 0.83181593 -396.54939 0 584500 -396.54939 -396.54939 0.0052960508 0.035871744 0.029264013 -0.049247604 -396.54939 0 584600 -396.54939 -396.54939 0.024061423 0.10928239 0.016269807 -0.053367926 -396.54939 0 584700 -396.54939 -396.54939 0.0022226477 0.019783647 0.012707241 -0.025822945 -396.54939 0 584800 -396.54939 -396.54939 0.00017159271 -0.0034286042 0.0026688037 0.0012745787 -396.54939 0 584900 -396.54939 -396.54939 9.2543307e-06 8.1825393e-06 9.6598906e-06 9.9205624e-06 -396.54939 0 585000 -396.54939 -396.54939 -1.0114221e-08 -1.6059076e-09 -1.6187529e-08 -1.2549226e-08 -396.54939 0 585003 -396.54939 -396.54939 -4.720429e-08 -8.2975757e-08 -3.5618344e-08 -2.301877e-08 -396.54939 0 Loop time of 1.19981 on 1 procs for 963 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 = -396.548708371 -396.549387368 -396.549387368 Force two-norm initial, final = 0.485798 8.18316e-11 Force max component initial, final = 0.351391 7.23983e-11 Final line search alpha, max atom move = 1 7.23983e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0641 | 1.0641 | 1.0641 | 0.0 | 88.69 Neigh | 0.014087 | 0.014087 | 0.014087 | 0.0 | 1.17 Comm | 0.038347 | 0.038347 | 0.038347 | 0.0 | 3.20 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.08 Other | | 0.08208 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585003 -396.61367 -396.61367 109.97657 557.7441 -197.73785 -30.076549 -396.61367 0 585100 -396.6138 -396.6138 -3.810098 -7.315833 -4.2511893 0.13672828 -396.6138 0 585200 -396.6138 -396.6138 0.0080621333 0.008129676 0.0062202916 0.0098364324 -396.6138 0 585300 -396.6138 -396.6138 0.00015692486 0.00014938418 0.00010026566 0.00022112475 -396.6138 0 585400 -396.6138 -396.6138 6.3693811e-08 3.8122484e-08 -1.4095788e-07 2.9391683e-07 -396.6138 0 585482 -396.6138 -396.6138 -1.1581458e-11 3.296902e-09 -1.8908784e-09 -1.440768e-09 -396.6138 0 Loop time of 0.518601 on 1 procs for 479 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.613671913 -396.613802106 -396.613802106 Force two-norm initial, final = 0.517394 5.26998e-12 Force max component initial, final = 0.486792 2.87666e-12 Final line search alpha, max atom move = 1 2.87666e-12 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44932 | 0.44932 | 0.44932 | 0.0 | 86.64 Neigh | 0.0025463 | 0.0025463 | 0.0025463 | 0.0 | 0.49 Comm | 0.012 | 0.012 | 0.012 | 0.0 | 2.31 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.09 Other | | 0.0542 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 585482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585482 -396.65832 -396.65832 148.26282 568.92142 -214.29482 90.161864 -396.65832 0 585500 -396.65848 -396.65848 -4.7158787 2.5084026 1.1391286 -17.795167 -396.65848 0 585600 -396.65848 -396.65848 -0.39760689 -1.5120888 0.49460879 -0.17534064 -396.65848 0 585700 -396.65848 -396.65848 -0.10331082 1.151969 -0.2035273 -1.2583741 -396.65848 0 585800 -396.65848 -396.65848 0.55890346 0.52371443 0.45191334 0.70108262 -396.65848 0 585900 -396.65848 -396.65848 0.0033542309 0.15448987 0.040796777 -0.18522395 -396.65848 0 586000 -396.65848 -396.65848 0.019815863 0.01531378 0.021926184 0.022207625 -396.65848 0 586100 -396.65848 -396.65848 -0.00046950489 -0.00059304637 -0.0027562218 0.0019407535 -396.65848 0 586200 -396.65848 -396.65848 2.5257204e-08 3.2401883e-05 2.5415551e-05 -5.7741662e-05 -396.65848 0 586300 -396.65848 -396.65848 -1.7509959e-08 -4.8674514e-09 -3.4689374e-08 -1.2973051e-08 -396.65848 0 Loop time of 1.14216 on 1 procs for 818 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.658320153 -396.658482262 -396.658482262 Force two-norm initial, final = 0.537107 4.25364e-11 Force max component initial, final = 0.496584 3.02895e-11 Final line search alpha, max atom move = 1 3.02895e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99715 | 0.99715 | 0.99715 | 0.0 | 87.30 Neigh | 0.0054157 | 0.0054157 | 0.0054157 | 0.0 | 0.47 Comm | 0.023364 | 0.023364 | 0.023364 | 0.0 | 2.05 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.08 Other | | 0.1152 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586300 -396.68079 -396.68079 108.82939 465.75172 -248.90797 109.64442 -396.68079 0 586400 -396.68093 -396.68093 3.2509587 3.2018835 1.0462952 5.5046973 -396.68093 0 586500 -396.68093 -396.68093 0.75050345 0.26597131 1.7478078 0.23773127 -396.68093 0 586600 -396.68094 -396.68094 0.44551353 0.86745556 0.21748496 0.25160008 -396.68094 0 586700 -396.68094 -396.68094 0.011178604 0.0071787269 0.015891356 0.010465728 -396.68094 0 586800 -396.68094 -396.68094 0.00016479428 0.00018270957 0.0002058402 0.00010583307 -396.68094 0 586900 -396.68094 -396.68094 8.0516842e-07 8.7230596e-07 5.4547394e-07 9.9772534e-07 -396.68094 0 586991 -396.68094 -396.68094 4.1433206e-09 2.7504048e-10 4.0205272e-09 8.1343941e-09 -396.68094 0 Loop time of 0.774168 on 1 procs for 691 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 = -396.680785404 -396.68093521 -396.68093521 Force two-norm initial, final = 0.471538 8.9567e-12 Force max component initial, final = 0.406577 7.10128e-12 Final line search alpha, max atom move = 1 7.10128e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66362 | 0.66362 | 0.66362 | 0.0 | 85.72 Neigh | 0.0054357 | 0.0054357 | 0.0054357 | 0.0 | 0.70 Comm | 0.020662 | 0.020662 | 0.020662 | 0.0 | 2.67 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.10 Other | | 0.08358 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586991 -396.68109 -396.68109 65.144398 335.72532 -263.87947 123.58735 -396.68109 0 587000 -396.68119 -396.68119 18.053983 12.952857 10.051174 31.157916 -396.68119 0 587100 -396.68122 -396.68122 -0.41095124 -0.61870881 0.087805743 -0.70195066 -396.68122 0 587200 -396.68122 -396.68122 -0.23952371 -0.41588452 -0.0040200179 -0.2986666 -396.68122 0 587300 -396.68122 -396.68122 -0.16351662 0.030275723 -0.26652412 -0.25430146 -396.68122 0 587400 -396.68122 -396.68122 -0.010477802 0.0049467601 -0.025987249 -0.010392918 -396.68122 0 587500 -396.68122 -396.68122 -0.00011023367 -0.0001199914 -0.00011089837 -9.9811231e-05 -396.68122 0 587600 -396.68122 -396.68122 -4.082904e-08 -5.2591169e-07 2.9864799e-07 1.0477658e-07 -396.68122 0 587700 -396.68122 -396.68122 -8.0139571e-09 -9.7149058e-10 -1.2085084e-08 -1.0985297e-08 -396.68122 0 587727 -396.68122 -396.68122 -1.1482339e-08 -7.500238e-09 -1.1667062e-08 -1.5279717e-08 -396.68122 0 Loop time of 1.02008 on 1 procs for 736 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 = -396.681085791 -396.681222385 -396.681222385 Force two-norm initial, final = 0.388952 1.80746e-11 Force max component initial, final = 0.293097 1.33395e-11 Final line search alpha, max atom move = 1 1.33395e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8739 | 0.8739 | 0.8739 | 0.0 | 85.67 Neigh | 0.047845 | 0.047845 | 0.047845 | 0.0 | 4.69 Comm | 0.023 | 0.023 | 0.023 | 0.0 | 2.25 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.08 Other | | 0.07433 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 587727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587727 -396.66012 -396.66012 53.255011 216.88015 -238.9586 181.84348 -396.66012 0 587800 -396.66032 -396.66032 -0.60869398 -7.2345098 1.8907731 3.5176548 -396.66032 0 587900 -396.66032 -396.66032 0.083334955 1.5573493 -1.3388505 0.031506072 -396.66032 0 588000 -396.66032 -396.66032 0.82586544 0.33395957 1.4539378 0.68969897 -396.66032 0 588100 -396.66032 -396.66032 0.00075942293 0.028440999 0.010848307 -0.037011038 -396.66032 0 588200 -396.66032 -396.66032 -0.00044682146 -0.00051502824 -0.0004416399 -0.00038379622 -396.66032 0 588300 -396.66032 -396.66032 6.444529e-08 2.8085108e-07 -3.1515797e-07 2.2764275e-07 -396.66032 0 588368 -396.66032 -396.66032 1.130241e-08 -4.3199056e-08 3.6712691e-08 4.0393595e-08 -396.66032 0 Loop time of 0.916602 on 1 procs for 641 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.660120098 -396.660323712 -396.660323712 Force two-norm initial, final = 0.325635 9.41303e-11 Force max component initial, final = 0.20863 3.77135e-11 Final line search alpha, max atom move = 1 3.77135e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80366 | 0.80366 | 0.80366 | 0.0 | 87.68 Neigh | 0.01291 | 0.01291 | 0.01291 | 0.0 | 1.41 Comm | 0.019797 | 0.019797 | 0.019797 | 0.0 | 2.16 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.03 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.08 Other | | 0.0793 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588368 -396.6184 -396.6184 53.495629 96.721156 -193.67485 257.44058 -396.6184 0 588400 -396.61867 -396.61867 -17.909168 -5.9361596 2.937381 -50.728726 -396.61867 0 588500 -396.61871 -396.61871 0.73817466 2.9738251 -1.5916801 0.83237898 -396.61871 0 588600 -396.61871 -396.61871 0.31688954 0.50143178 0.71904972 -0.26981287 -396.61871 0 588700 -396.61871 -396.61871 -0.0035169731 0.040565406 -0.024914392 -0.026201934 -396.61871 0 588800 -396.61871 -396.61871 3.6724249e-05 -9.1247387e-05 0.00010184202 9.9578115e-05 -396.61871 0 588900 -396.61871 -396.61871 9.0255707e-09 3.6521313e-09 8.9830338e-09 1.4441547e-08 -396.61871 0 588937 -396.61871 -396.61871 3.5365204e-09 -4.6253754e-09 7.3584028e-09 7.8765339e-09 -396.61871 0 Loop time of 0.956172 on 1 procs for 569 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.618400089 -396.618714793 -396.618714793 Force two-norm initial, final = 0.298434 1.33766e-11 Force max component initial, final = 0.224781 6.87669e-12 Final line search alpha, max atom move = 1 6.87669e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73888 | 0.73888 | 0.73888 | 0.0 | 77.27 Neigh | 0.053816 | 0.053816 | 0.053816 | 0.0 | 5.63 Comm | 0.033486 | 0.033486 | 0.033486 | 0.0 | 3.50 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.07 Other | | 0.1292 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588937 -396.55562 -396.55562 39.101714 -40.271931 -144.93744 302.51452 -396.55562 0 589000 -396.55598 -396.55598 -3.3656349 -3.3517413 -4.2001504 -2.5450131 -396.55598 0 589100 -396.55598 -396.55598 -1.3132876 -0.88525622 -1.1072475 -1.9473592 -396.55598 0 589200 -396.55598 -396.55598 -0.11100901 -0.10751748 -0.97951139 0.75400184 -396.55598 0 589300 -396.55598 -396.55598 0.085512382 -0.31744438 0.44158975 0.13239177 -396.55598 0 589400 -396.55598 -396.55598 0.016243257 0.014610384 0.0045596539 0.029559732 -396.55598 0 589500 -396.55598 -396.55598 0.00091104108 0.0013293589 0.0098943702 -0.0084906059 -396.55598 0 589600 -396.55598 -396.55598 8.9615189e-05 0.00055022445 -3.0825714e-05 -0.00025055317 -396.55598 0 589700 -396.55598 -396.55598 -6.2889321e-07 -6.0915684e-06 -3.7383355e-06 7.9432243e-06 -396.55598 0 589736 -396.55598 -396.55598 -3.8324059e-07 7.5639389e-08 -7.5670837e-07 -4.6865278e-07 -396.55598 0 Loop time of 1.12647 on 1 procs for 799 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 = -396.555616416 -396.555982133 -396.555982133 Force two-norm initial, final = 0.30134 7.88802e-10 Force max component initial, final = 0.264155 6.60843e-10 Final line search alpha, max atom move = 1 6.60843e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98155 | 0.98155 | 0.98155 | 0.0 | 87.13 Neigh | 0.015607 | 0.015607 | 0.015607 | 0.0 | 1.39 Comm | 0.024881 | 0.024881 | 0.024881 | 0.0 | 2.21 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.08 Other | | 0.1033 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 589736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589736 -396.47124 -396.47124 24.681195 -175.52403 -97.324449 346.89207 -396.47124 0 589800 -396.4717 -396.4717 11.364913 5.7484726 0.9198009 27.426465 -396.4717 0 589900 -396.47171 -396.47171 -0.54654229 0.25424024 -1.2296854 -0.66418174 -396.47171 0 590000 -396.47171 -396.47171 0.016664077 0.015672765 0.034420219 -0.00010075261 -396.47171 0 590100 -396.47171 -396.47171 -0.00044219512 0.0041541055 -0.0045884744 -0.00089221649 -396.47171 0 590200 -396.47171 -396.47171 -4.7581586e-08 -4.1087757e-07 -4.4097334e-09 2.7254254e-07 -396.47171 0 590263 -396.47171 -396.47171 -1.0986222e-08 -1.01042e-08 -1.0831223e-08 -1.2023244e-08 -396.47171 0 Loop time of 0.563531 on 1 procs for 527 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 = -396.471236842 -396.471711473 -396.471711473 Force two-norm initial, final = 0.357705 2.05834e-11 Force max component initial, final = 0.30292 1.04975e-11 Final line search alpha, max atom move = 1 1.04975e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47426 | 0.47426 | 0.47426 | 0.0 | 84.16 Neigh | 0.021514 | 0.021514 | 0.021514 | 0.0 | 3.82 Comm | 0.01643 | 0.01643 | 0.01643 | 0.0 | 2.92 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.09 Other | | 0.0507 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 590263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590263 -396.36701 -396.36701 48.767313 -271.92602 -47.76594 465.9939 -396.36701 0 590300 -396.368 -396.368 -3.4809283 -3.8207156 -2.9845992 -3.6374699 -396.368 0 590400 -396.36804 -396.36804 -1.6725083 -1.7458617 0.51895815 -3.7906213 -396.36804 0 590500 -396.36804 -396.36804 -1.2618921 -0.68055534 0.1253923 -3.2305132 -396.36804 0 590600 -396.36804 -396.36804 -0.23895021 -0.30804867 0.32288133 -0.73168329 -396.36804 0 590700 -396.36804 -396.36804 -0.0024457677 -0.024200525 0.03457338 -0.017710158 -396.36804 0 590800 -396.36804 -396.36804 -0.00010806099 -0.00016439637 -2.2162574e-05 -0.00013762402 -396.36804 0 590900 -396.36804 -396.36804 -2.5425286e-05 -2.7698071e-05 -2.0066364e-05 -2.8511422e-05 -396.36804 0 591000 -396.36804 -396.36804 -1.0745395e-07 5.885302e-07 1.8005843e-07 -1.0909505e-06 -396.36804 0 591026 -396.36804 -396.36804 -2.279727e-07 -2.08762e-07 -5.2024069e-08 -4.2313202e-07 -396.36804 0 Loop time of 0.902646 on 1 procs for 763 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 = -396.367006733 -396.368038802 -396.368038802 Force two-norm initial, final = 0.486252 4.15232e-10 Force max component initial, final = 0.406938 3.69441e-10 Final line search alpha, max atom move = 1 3.69441e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75024 | 0.75024 | 0.75024 | 0.0 | 83.12 Neigh | 0.038817 | 0.038817 | 0.038817 | 0.0 | 4.30 Comm | 0.036448 | 0.036448 | 0.036448 | 0.0 | 4.04 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.09 Other | | 0.07615 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 591026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591026 -396.25003 -396.25003 104.06406 -332.12629 -6.3679964 650.68648 -396.25003 0 591100 -396.25242 -396.25242 -4.6135121 -6.0151179 -9.9677864 2.1423678 -396.25242 0 591200 -396.25245 -396.25245 0.5925084 5.2359291 -4.7297447 1.2713407 -396.25245 0 591300 -396.25245 -396.25245 -0.047025821 -0.30038701 0.12301192 0.036297626 -396.25245 0 591400 -396.25245 -396.25245 -0.0090302094 -0.04517939 0.1782408 -0.16015204 -396.25245 0 591500 -396.25245 -396.25245 -9.4523931e-05 -0.00010699846 -0.00036658736 0.00019001402 -396.25245 0 591600 -396.25245 -396.25245 -6.1552767e-09 -1.3189363e-07 -6.5697858e-08 1.7912566e-07 -396.25245 0 591614 -396.25245 -396.25245 -1.3235314e-09 2.7717654e-09 -6.5670454e-09 -1.7531431e-10 -396.25245 0 Loop time of 0.76871 on 1 procs for 588 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.250033171 -396.252447644 -396.252447644 Force two-norm initial, final = 0.661051 3.10454e-11 Force max component initial, final = 0.56826 6.31003e-12 Final line search alpha, max atom move = 1 6.31003e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67652 | 0.67652 | 0.67652 | 0.0 | 88.01 Neigh | 0.020413 | 0.020413 | 0.020413 | 0.0 | 2.66 Comm | 0.01748 | 0.01748 | 0.01748 | 0.0 | 2.27 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.08 Other | | 0.05357 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591614 -396.20228 -396.20228 11.576056 35.26151 -233.43461 232.90127 -396.20228 0 591700 -396.20264 -396.20264 0.55806475 -0.056840788 -0.55513029 2.2861653 -396.20264 0 591800 -396.20264 -396.20264 -1.7588368 -3.5716214 -1.4343137 -0.27057545 -396.20264 0 591900 -396.20264 -396.20264 -0.31632644 -1.0417867 -0.0013381172 0.094145465 -396.20264 0 592000 -396.20264 -396.20264 0.00065837411 -0.0089270314 0.026776156 -0.015874002 -396.20264 0 592100 -396.20264 -396.20264 -4.1454691e-05 -0.00012187471 -7.161644e-05 6.9127076e-05 -396.20264 0 592200 -396.20264 -396.20264 4.173616e-06 7.1016863e-06 3.1787748e-06 2.2403868e-06 -396.20264 0 592300 -396.20264 -396.20264 -1.3091303e-07 -1.1874946e-07 -5.5255212e-08 -2.1873443e-07 -396.20264 0 592396 -396.20264 -396.20264 -2.9374063e-09 1.5555609e-08 -1.3502853e-08 -1.0864975e-08 -396.20264 0 Loop time of 0.957409 on 1 procs for 782 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 = -396.202282537 -396.202641598 -396.202641598 Force two-norm initial, final = 0.297129 2.11023e-11 Force max component initial, final = 0.203891 1.35868e-11 Final line search alpha, max atom move = 1 1.35868e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81696 | 0.81696 | 0.81696 | 0.0 | 85.33 Neigh | 0.025538 | 0.025538 | 0.025538 | 0.0 | 2.67 Comm | 0.038869 | 0.038869 | 0.038869 | 0.0 | 4.06 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.09 Other | | 0.07502 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592396 -396.07391 -396.07391 90.376386 -391.31636 -18.145083 680.5906 -396.07391 0 592400 -396.07577 -396.07577 913.71283 1250.6193 383.45591 1107.0633 -396.07577 0 592500 -396.07691 -396.07691 -10.798309 -18.589807 -10.858933 -2.9461881 -396.07691 0 592600 -396.07692 -396.07692 -6.0342774 -7.8159988 -3.1456652 -7.1411681 -396.07692 0 592700 -396.07693 -396.07693 -3.273008 -2.2024379 -1.7157165 -5.9008697 -396.07693 0 592800 -396.07694 -396.07694 -0.56822076 -0.87417584 -1.341348 0.51086151 -396.07694 0 592900 -396.07694 -396.07694 -0.45915221 -2.0113821 0.063373132 0.57055232 -396.07694 0 593000 -396.07694 -396.07694 -0.15931351 -0.38895439 -0.061901315 -0.027084811 -396.07694 0 593100 -396.07694 -396.07694 -0.0057688511 -0.38331275 0.067587928 0.29841827 -396.07694 0 593200 -396.07694 -396.07694 -0.001189791 -0.0019669876 -0.0011599436 -0.00044244172 -396.07694 0 593300 -396.07694 -396.07694 -0.00017200695 -0.0001162379 -0.00061267991 0.00021289696 -396.07694 0 593400 -396.07694 -396.07694 -9.4048586e-07 -3.8240264e-06 3.8444099e-06 -2.8418411e-06 -396.07694 0 593500 -396.07694 -396.07694 4.445622e-09 5.7393189e-09 5.8583995e-09 1.7391477e-09 -396.07694 0 593600 -396.07694 -396.07694 7.4488445e-09 2.364216e-10 3.2220128e-09 1.8888099e-08 -396.07694 0 593632 -396.07694 -396.07694 -2.0580156e-10 7.4955671e-11 4.1669804e-10 -1.1090584e-09 -396.07694 0 Loop time of 2.16547 on 1 procs for 1236 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.073905179 -396.076940718 -396.076940718 Force two-norm initial, final = 0.712879 1.4954e-12 Force max component initial, final = 0.594476 9.68528e-13 Final line search alpha, max atom move = 1 9.68528e-13 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8801 | 1.8801 | 1.8801 | 0.0 | 86.82 Neigh | 0.087424 | 0.087424 | 0.087424 | 0.0 | 4.04 Comm | 0.049362 | 0.049362 | 0.049362 | 0.0 | 2.28 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.06 Other | | 0.147 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593632 -395.95194 -395.95194 101.6048 -350.3083 27.077995 628.04469 -395.95194 0 593700 -395.95463 -395.95463 38.390156 -15.88416 68.573031 62.481597 -395.95463 0 593800 -395.95471 -395.95471 0.014647167 0.43135947 -0.60902439 0.22160642 -395.95471 0 593900 -395.95471 -395.95471 0.54421574 1.821358 -0.80502611 0.61631531 -395.95471 0 594000 -395.95471 -395.95471 -0.061172894 0.0062275175 -0.033246646 -0.15649955 -395.95471 0 594100 -395.95471 -395.95471 0.0020026364 -3.9280137e-06 0.019024603 -0.013012766 -395.95471 0 594200 -395.95471 -395.95471 0.00040755537 -0.0048098299 0.00075035167 0.0052821443 -395.95471 0 594300 -395.95471 -395.95471 0.00053709279 0.0002208244 0.0046894581 -0.0032990041 -395.95471 0 594400 -395.95471 -395.95471 -1.4763885e-07 -1.0438031e-07 -1.7607802e-07 -1.6245821e-07 -395.95471 0 594478 -395.95471 -395.95471 1.2555027e-08 9.4067259e-09 8.6992966e-09 1.9559058e-08 -395.95471 0 Loop time of 1.02908 on 1 procs for 846 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.951939982 -395.954706796 -395.954706796 Force two-norm initial, final = 0.655231 2.19679e-11 Force max component initial, final = 0.548662 1.70842e-11 Final line search alpha, max atom move = 1 1.70842e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8743 | 0.8743 | 0.8743 | 0.0 | 84.96 Neigh | 0.030562 | 0.030562 | 0.030562 | 0.0 | 2.97 Comm | 0.023627 | 0.023627 | 0.023627 | 0.0 | 2.30 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.08 Other | | 0.09957 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594478 -395.83991 -395.83991 133.31142 -264.27031 74.557964 589.6466 -395.83991 0 594500 -395.8422 -395.8422 -21.542767 -49.842069 2.3422607 -17.128492 -395.8422 0 594600 -395.84241 -395.84241 0.90944971 -0.033396061 -2.4602063 5.2219515 -395.84241 0 594700 -395.84241 -395.84241 0.080648682 -0.34913464 -1.2143854 1.8054661 -395.84241 0 594800 -395.84241 -395.84241 -0.001764436 -0.0040800534 -0.0035301016 0.0023168471 -395.84241 0 594900 -395.84241 -395.84241 -6.2308729e-06 -6.7657612e-06 -5.8583073e-06 -6.0685503e-06 -395.84241 0 595000 -395.84241 -395.84241 8.4246489e-09 1.3682795e-08 6.5027036e-09 5.0884475e-09 -395.84241 0 595014 -395.84241 -395.84241 -4.577671e-09 -2.5719939e-08 5.0906815e-09 6.8962448e-09 -395.84241 0 Loop time of 1.06093 on 1 procs for 536 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.839911385 -395.842414404 -395.842414404 Force two-norm initial, final = 0.593892 2.39514e-11 Force max component initial, final = 0.515208 2.24821e-11 Final line search alpha, max atom move = 1 2.24821e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88164 | 0.88164 | 0.88164 | 0.0 | 83.10 Neigh | 0.047695 | 0.047695 | 0.047695 | 0.0 | 4.50 Comm | 0.03394 | 0.03394 | 0.03394 | 0.0 | 3.20 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.06 Other | | 0.09688 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595014 -395.74409 -395.74409 155.65475 -192.91802 112.5932 547.28908 -395.74409 0 595100 -395.7462 -395.7462 -1.1674167 -1.453185 -3.2029217 1.1538565 -395.7462 0 595200 -395.7462 -395.7462 -0.9707727 -1.8359836 -0.73379982 -0.34253468 -395.7462 0 595300 -395.7462 -395.7462 -0.54322969 0.17015546 -0.50288108 -1.2969634 -395.7462 0 595400 -395.7462 -395.7462 -0.025622617 -0.00521468 -0.0046418787 -0.067011293 -395.7462 0 595470 -395.7462 -395.7462 -0.030009382 -0.047604378 -0.050689891 0.0082661239 -395.7462 0 Loop time of 0.621603 on 1 procs for 456 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.74409086 -395.74620471 -395.74620471 Force two-norm initial, final = 0.538763 6.15527e-05 Force max component initial, final = 0.4783 4.43065e-05 Final line search alpha, max atom move = 1 4.43065e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50758 | 0.50758 | 0.50758 | 0.0 | 81.66 Neigh | 0.033446 | 0.033446 | 0.033446 | 0.0 | 5.38 Comm | 0.02907 | 0.02907 | 0.02907 | 0.0 | 4.68 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.09 Other | | 0.05087 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595470 -395.66844 -395.66844 127.38293 -219.26345 131.63314 469.77909 -395.66844 0 595500 -395.66981 -395.66981 15.968181 14.700773 11.575233 21.628537 -395.66981 0 595600 -395.6699 -395.6699 -3.9250951 -3.192143 -12.085693 3.5025512 -395.6699 0 595700 -395.6699 -395.6699 -0.49995213 -1.463505 -0.81277671 0.77642534 -395.6699 0 595800 -395.6699 -395.6699 -0.017157897 -0.06997314 0.011552168 0.0069472799 -395.6699 0 595900 -395.6699 -395.6699 -5.3876315e-05 -0.00034020307 0.00041367645 -0.00023510233 -395.6699 0 596000 -395.6699 -395.6699 -2.6793987e-08 -5.9766416e-08 9.3297949e-08 -1.1391349e-07 -395.6699 0 596083 -395.6699 -395.6699 -6.6331666e-09 -1.3193078e-10 -1.574629e-08 -4.0212787e-09 -395.6699 0 Loop time of 0.813773 on 1 procs for 613 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.668439461 -395.669903327 -395.669903327 Force two-norm initial, final = 0.48288 1.88415e-11 Force max component initial, final = 0.41066 1.37661e-11 Final line search alpha, max atom move = 1 1.37661e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68327 | 0.68327 | 0.68327 | 0.0 | 83.96 Neigh | 0.023584 | 0.023584 | 0.023584 | 0.0 | 2.90 Comm | 0.021883 | 0.021883 | 0.021883 | 0.0 | 2.69 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.09 Other | | 0.08413 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 596083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596083 -395.61329 -395.61329 54.986549 -311.65114 122.41101 354.19978 -395.61329 0 596100 -395.61394 -395.61394 15.049251 11.679119 16.991273 16.47736 -395.61394 0 596200 -395.61404 -395.61404 -21.349582 -34.204192 -24.261296 -5.5832584 -395.61404 0 596300 -395.61405 -395.61405 -0.19380664 0.10893396 -0.70395297 0.013599079 -395.61405 0 596400 -395.61405 -395.61405 -0.068474069 -0.036844759 -0.073291569 -0.095285879 -395.61405 0 596500 -395.61405 -395.61405 0.0026973706 0.01450451 0.018267251 -0.024679649 -395.61405 0 596600 -395.61405 -395.61405 -0.00064927319 -0.00027163157 -0.00069982298 -0.00097636501 -395.61405 0 596700 -395.61405 -395.61405 -8.2202489e-05 -0.00015156722 -6.5367945e-05 -2.9672303e-05 -395.61405 0 596800 -395.61405 -395.61405 -9.9939482e-07 -1.5430497e-06 -1.3122625e-06 -1.428722e-07 -395.61405 0 596830 -395.61405 -395.61405 1.0625372e-06 1.2891237e-06 8.8172407e-07 1.0167639e-06 -395.61405 0 Loop time of 1.03801 on 1 procs for 747 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.613291999 -395.614047475 -395.614047475 Force two-norm initial, final = 0.433392 1.63203e-09 Force max component initial, final = 0.309692 1.12753e-09 Final line search alpha, max atom move = 1 1.12753e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8933 | 0.8933 | 0.8933 | 0.0 | 86.06 Neigh | 0.037888 | 0.037888 | 0.037888 | 0.0 | 3.65 Comm | 0.025761 | 0.025761 | 0.025761 | 0.0 | 2.48 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.08 Other | | 0.08007 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596830 -395.57921 -395.57921 29.819725 -245.82902 82.35568 252.93251 -395.57921 0 596900 -395.57952 -395.57952 -0.14651189 15.353366 -2.6122857 -13.180616 -395.57952 0 597000 -395.57953 -395.57953 0.040518377 0.1193051 0.086491918 -0.084241887 -395.57953 0 597100 -395.57953 -395.57953 0.016069149 0.013357881 0.01841292 0.016436646 -395.57953 0 597148 -395.57953 -395.57953 0.011438161 0.012889869 0.00054661874 0.020877994 -395.57953 0 Loop time of 0.703586 on 1 procs for 318 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 = -395.579205572 -395.579530235 -395.579530235 Force two-norm initial, final = 0.319984 2.15066e-05 Force max component initial, final = 0.22118 1.82555e-05 Final line search alpha, max atom move = 1 1.82555e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6095 | 0.6095 | 0.6095 | 0.0 | 86.63 Neigh | 0.028631 | 0.028631 | 0.028631 | 0.0 | 4.07 Comm | 0.009932 | 0.009932 | 0.009932 | 0.0 | 1.41 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.05 Other | | 0.05511 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 597148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597148 -395.56846 -395.56846 41.583159 -62.738212 33.524139 153.96355 -395.56846 0 597200 -395.56853 -395.56853 5.7117919 7.7077955 19.790852 -10.363272 -395.56853 0 597300 -395.56854 -395.56854 -0.85604517 -0.5465837 0.8636956 -2.8852474 -395.56854 0 597400 -395.56854 -395.56854 0.41510429 -0.51625902 1.8375652 -0.075993293 -395.56854 0 597500 -395.56854 -395.56854 -0.025965202 0.053974342 -0.16043294 0.02856299 -395.56854 0 597600 -395.56854 -395.56854 -0.00069078276 -0.002192754 -0.0001967548 0.00031716048 -395.56854 0 597700 -395.56854 -395.56854 4.2585742e-06 4.737807e-06 5.2315598e-06 2.8063559e-06 -395.56854 0 597800 -395.56854 -395.56854 1.1864559e-07 1.6863568e-07 4.4619346e-08 1.4268175e-07 -395.56854 0 597833 -395.56854 -395.56854 -4.0981621e-10 -4.0803969e-10 2.2142676e-09 -3.0356765e-09 -395.56854 0 Loop time of 1.04512 on 1 procs for 685 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 = -395.568455874 -395.568542643 -395.568542643 Force two-norm initial, final = 0.14967 5.14132e-12 Force max component initial, final = 0.134647 2.65474e-12 Final line search alpha, max atom move = 1 2.65474e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89512 | 0.89512 | 0.89512 | 0.0 | 85.65 Neigh | 0.050009 | 0.050009 | 0.050009 | 0.0 | 4.78 Comm | 0.020393 | 0.020393 | 0.020393 | 0.0 | 1.95 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.07 Other | | 0.07872 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 597833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597833 -395.58199 -395.58199 50.143621 135.83706 -17.43242 32.026225 -395.58199 0 597900 -395.58202 -395.58202 0.66911547 -0.60286678 0.21132133 2.3988919 -395.58202 0 598000 -395.58202 -395.58202 -0.63522992 -2.4653766 1.4094697 -0.84978278 -395.58202 0 598100 -395.58202 -395.58202 -0.44780382 -1.3453791 0.37169217 -0.36972455 -395.58202 0 598200 -395.58202 -395.58202 -0.0598028 -0.12283337 -0.0058660977 -0.050708938 -395.58202 0 598300 -395.58202 -395.58202 0.01294812 -0.031030799 -0.022896976 0.092772134 -395.58202 0 598400 -395.58202 -395.58202 -0.00017031795 -0.00020964157 -9.7705178e-05 -0.0002036071 -395.58202 0 598500 -395.58202 -395.58202 -2.7936066e-06 3.493888e-06 -1.7283004e-05 5.4082961e-06 -395.58202 0 598600 -395.58202 -395.58202 5.4679716e-07 1.0315587e-07 1.102034e-06 4.3520161e-07 -395.58202 0 598700 -395.58202 -395.58202 1.2069276e-08 1.0225253e-08 1.9307517e-08 6.6750574e-09 -395.58202 0 598718 -395.58202 -395.58202 1.2401084e-08 1.7145385e-08 4.612295e-09 1.544557e-08 -395.58202 0 Loop time of 1.08752 on 1 procs for 885 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.581993056 -395.582020208 -395.582020208 Force two-norm initial, final = 0.124115 2.06515e-11 Force max component initial, final = 0.118803 1.49946e-11 Final line search alpha, max atom move = 1 1.49946e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93467 | 0.93467 | 0.93467 | 0.0 | 85.95 Neigh | 0.003221 | 0.003221 | 0.003221 | 0.0 | 0.30 Comm | 0.022783 | 0.022783 | 0.022783 | 0.0 | 2.09 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.08 Other | | 0.1258 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 598718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598718 -395.61878 -395.61878 20.389243 263.33069 -72.344317 -129.81864 -395.61878 0 598800 -395.61902 -395.61902 0.87157984 9.0922918 -9.3384096 2.8608573 -395.61902 0 598900 -395.61902 -395.61902 -3.7439164 -2.6011876 -4.8953016 -3.7352601 -395.61902 0 599000 -395.61902 -395.61902 0.15602325 0.25015111 -0.080624405 0.29854305 -395.61902 0 599100 -395.61902 -395.61902 0.01314228 -0.087612588 0.12464164 0.0023977874 -395.61902 0 599200 -395.61902 -395.61902 -0.0035004116 -0.0078169166 -0.0009431915 -0.0017411266 -395.61902 0 599300 -395.61902 -395.61902 -4.6445121e-06 2.0940945e-06 -7.4912094e-06 -8.5364214e-06 -395.61902 0 599400 -395.61902 -395.61902 3.9401625e-06 4.4605409e-06 3.9657595e-06 3.394187e-06 -395.61902 0 599500 -395.61902 -395.61902 -9.3305524e-08 -5.7544002e-08 -1.1720463e-07 -1.0516794e-07 -395.61902 0 599583 -395.61902 -395.61902 -1.054681e-08 -1.2104186e-08 -1.0062322e-08 -9.4739234e-09 -395.61902 0 Loop time of 0.932835 on 1 procs for 865 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.618781114 -395.619019135 -395.619019135 Force two-norm initial, final = 0.268571 1.95816e-11 Force max component initial, final = 0.230315 1.05844e-11 Final line search alpha, max atom move = 1 1.05844e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81215 | 0.81215 | 0.81215 | 0.0 | 87.06 Neigh | 0.022342 | 0.022342 | 0.022342 | 0.0 | 2.40 Comm | 0.024254 | 0.024254 | 0.024254 | 0.0 | 2.60 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.10 Other | | 0.073 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 44 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 : 599583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599583 -395.67756 -395.67756 -65.140789 242.81997 -104.43224 -333.8101 -395.67756 0 599600 -395.67831 -395.67831 -19.288707 -34.087288 -11.140681 -12.638152 -395.67831 0 599700 -395.67845 -395.67845 3.9444627 2.2266918 7.9985797 1.6081165 -395.67845 0 599800 -395.67846 -395.67846 1.2820438 -2.5625916 3.8851719 2.5235511 -395.67846 0 599900 -395.67846 -395.67846 0.0026373411 0.013723537 0.0049053983 -0.010716912 -395.67846 0 600000 -395.67846 -395.67846 1.0955078e-06 4.1542208e-05 3.123484e-05 -6.9490525e-05 -395.67846 0 600100 -395.67846 -395.67846 1.2499508e-07 1.6585758e-07 1.4090958e-07 6.8218072e-08 -395.67846 0 600172 -395.67846 -395.67846 -6.9527384e-09 -5.625517e-09 -7.7217074e-09 -7.5109908e-09 -395.67846 0 Loop time of 0.721376 on 1 procs for 589 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 = -395.677564518 -395.678462854 -395.678462854 Force two-norm initial, final = 0.38284 1.15395e-11 Force max component initial, final = 0.291945 6.75283e-12 Final line search alpha, max atom move = 1 6.75283e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59541 | 0.59541 | 0.59541 | 0.0 | 82.54 Neigh | 0.058768 | 0.058768 | 0.058768 | 0.0 | 8.15 Comm | 0.017379 | 0.017379 | 0.017379 | 0.0 | 2.41 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.07 Other | | 0.04917 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600172 -395.75942 -395.75942 -175.14407 124.97958 -105.2033 -545.20848 -395.75942 0 600200 -395.7613 -395.7613 -16.057679 -109.15103 -10.770043 71.748037 -395.7613 0 600300 -395.76145 -395.76145 -0.25445094 -3.3819602 -1.4511498 4.0697571 -395.76145 0 600400 -395.76145 -395.76145 0.13973265 0.17541799 0.19815945 0.045620532 -395.76145 0 600500 -395.76145 -395.76145 0.00067183793 0.00041393279 0.00089113135 0.00071044963 -395.76145 0 600505 -395.76145 -395.76145 -0.00089002268 0.0048242948 -0.0071015498 -0.00039281312 -395.76145 0 Loop time of 0.346106 on 1 procs for 333 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.759423451 -395.761447434 -395.761447434 Force two-norm initial, final = 0.515743 7.53858e-06 Force max component initial, final = 0.476754 6.2085e-06 Final line search alpha, max atom move = 1 6.2085e-06 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2835 | 0.2835 | 0.2835 | 0.0 | 81.91 Neigh | 0.023688 | 0.023688 | 0.023688 | 0.0 | 6.84 Comm | 0.010276 | 0.010276 | 0.010276 | 0.0 | 2.97 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.10 Other | | 0.02823 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 51 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 : 600505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600505 -395.86468 -395.86468 -206.72395 136.44746 -82.791717 -673.82758 -395.86468 0 600600 -395.86756 -395.86756 13.317354 24.401767 2.8743223 12.675971 -395.86756 0 600700 -395.86756 -395.86756 -0.26651635 0.38338872 -0.64719689 -0.53574088 -395.86756 0 600800 -395.86756 -395.86756 -0.32724808 -1.1485785 -0.28507502 0.45190924 -395.86756 0 600900 -395.86756 -395.86756 -0.39189026 -0.4843639 -0.61237054 -0.078936348 -395.86756 0 601000 -395.86756 -395.86756 0.045875547 -0.17977725 0.038030951 0.27937294 -395.86756 0 601100 -395.86756 -395.86756 0.006768797 0.0016519757 0.013134646 0.0055197688 -395.86756 0 601200 -395.86756 -395.86756 0.017189256 0.032024455 0.0031767373 0.016366576 -395.86756 0 601300 -395.86756 -395.86756 -4.5169239e-05 -4.0806357e-05 -3.9763196e-05 -5.4938165e-05 -395.86756 0 601400 -395.86756 -395.86756 2.3931064e-09 1.5786524e-08 -3.4870629e-09 -5.1201414e-09 -395.86756 0 601454 -395.86756 -395.86756 -8.5133742e-09 -9.0710811e-09 -7.1599548e-09 -9.3090866e-09 -395.86756 0 Loop time of 1.00667 on 1 procs for 949 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.864680436 -395.867562171 -395.867562171 Force two-norm initial, final = 0.627964 1.65713e-11 Force max component initial, final = 0.589058 8.13855e-12 Final line search alpha, max atom move = 1 8.13855e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87073 | 0.87073 | 0.87073 | 0.0 | 86.50 Neigh | 0.02482 | 0.02482 | 0.02482 | 0.0 | 2.47 Comm | 0.027083 | 0.027083 | 0.027083 | 0.0 | 2.69 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.09 Other | | 0.08288 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601454 -395.98871 -395.98871 -172.21592 246.244 -44.272871 -718.6189 -395.98871 0 601500 -395.99176 -395.99176 85.190015 84.657511 78.704357 92.208177 -395.99176 0 601600 -395.99192 -395.99192 -0.84510464 -3.6186401 0.37012474 0.71320143 -395.99192 0 601700 -395.99192 -395.99192 1.8469069 1.4693297 1.6649398 2.4064513 -395.99192 0 601800 -395.99192 -395.99192 -0.2323613 0.23466325 -0.28759547 -0.64415169 -395.99192 0 601900 -395.99192 -395.99192 0.0041097346 -0.026947695 0.012834477 0.026442421 -395.99192 0 602000 -395.99192 -395.99192 -0.00015421845 -0.00027304187 -4.1702693e-05 -0.00014791079 -395.99192 0 602100 -395.99192 -395.99192 -1.4751957e-05 -1.765355e-05 -1.5256542e-05 -1.134578e-05 -395.99192 0 602200 -395.99192 -395.99192 8.01139e-07 9.285208e-07 7.8993314e-07 6.8496305e-07 -395.99192 0 602223 -395.99192 -395.99192 -1.8075316e-09 1.0424119e-08 1.7946003e-08 -3.3792718e-08 -395.99192 0 Loop time of 0.778054 on 1 procs for 769 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.988712591 -395.991918732 -395.991918732 Force two-norm initial, final = 0.689927 3.72161e-11 Force max component initial, final = 0.628022 2.95365e-11 Final line search alpha, max atom move = 1 2.95365e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66012 | 0.66012 | 0.66012 | 0.0 | 84.84 Neigh | 0.029768 | 0.029768 | 0.029768 | 0.0 | 3.83 Comm | 0.022087 | 0.022087 | 0.022087 | 0.0 | 2.84 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.10 Other | | 0.06516 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 68 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 : 602223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602223 -396.12355 -396.12355 -115.74118 365.56325 1.9763081 -714.76309 -396.12355 0 602300 -396.12671 -396.12671 25.971888 28.328838 18.314576 31.27225 -396.12671 0 602400 -396.12675 -396.12675 2.4918865 3.0540342 1.2222286 3.1993966 -396.12675 0 602500 -396.12676 -396.12676 2.2341872 1.9418926 1.903765 2.856904 -396.12676 0 602600 -396.12676 -396.12676 -0.56900673 -0.081019436 1.2154151 -2.8414158 -396.12676 0 602700 -396.12676 -396.12676 -0.22726928 0.47212392 -1.2968539 0.14292216 -396.12676 0 602800 -396.12676 -396.12676 0.27676941 -0.075461648 0.33116692 0.57460295 -396.12676 0 602900 -396.12676 -396.12676 -0.010863358 0.064326962 0.18452865 -0.28144569 -396.12676 0 603000 -396.12676 -396.12676 0.022435143 -0.037696772 0.069579751 0.03542245 -396.12676 0 603100 -396.12676 -396.12676 1.828902e-05 3.3541347e-05 5.9005182e-06 1.5425194e-05 -396.12676 0 603200 -396.12676 -396.12676 5.2596978e-08 -2.0479985e-08 -7.7735345e-08 2.5600626e-07 -396.12676 0 603285 -396.12676 -396.12676 -6.4362312e-09 1.1334668e-09 -1.2787098e-09 -1.9163451e-08 -396.12676 0 Loop time of 1.55586 on 1 procs for 1062 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 = -396.123547846 -396.126758512 -396.126758512 Force two-norm initial, final = 0.726967 2.02114e-11 Force max component initial, final = 0.624494 1.67467e-11 Final line search alpha, max atom move = 1 1.67467e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3257 | 1.3257 | 1.3257 | 0.0 | 85.21 Neigh | 0.084962 | 0.084962 | 0.084962 | 0.0 | 5.46 Comm | 0.031376 | 0.031376 | 0.031376 | 0.0 | 2.02 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.07 Other | | 0.1125 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603285 -396.26081 -396.26081 -81.975272 419.44151 42.898881 -708.26621 -396.26081 0 603300 -396.26364 -396.26364 234.53 160.27117 178.51456 364.80426 -396.26364 0 603400 -396.26401 -396.26401 1.3046204 -1.7496177 5.4278725 0.23560643 -396.26401 0 603500 -396.26401 -396.26401 0.027688091 0.022981452 -0.029455552 0.089538373 -396.26401 0 603600 -396.26401 -396.26401 -0.056994818 -0.031472381 -0.075931594 -0.063580478 -396.26401 0 603700 -396.26401 -396.26401 -6.514301e-06 -5.9191383e-06 -6.0131561e-06 -7.6106086e-06 -396.26401 0 603800 -396.26401 -396.26401 7.1939631e-08 1.1952626e-07 5.2978065e-08 4.331457e-08 -396.26401 0 603890 -396.26401 -396.26401 -9.696752e-10 -8.5069178e-11 2.3463832e-10 -3.0585947e-09 -396.26401 0 Loop time of 0.752795 on 1 procs for 605 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.260812147 -396.264009297 -396.264009297 Force two-norm initial, final = 0.74591 4.54003e-12 Force max component initial, final = 0.618706 2.67251e-12 Final line search alpha, max atom move = 1 2.67251e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61681 | 0.61681 | 0.61681 | 0.0 | 81.94 Neigh | 0.022099 | 0.022099 | 0.022099 | 0.0 | 2.94 Comm | 0.041077 | 0.041077 | 0.041077 | 0.0 | 5.46 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.07 Other | | 0.07217 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603890 -396.39405 -396.39405 -85.790575 361.89969 69.707667 -688.97908 -396.39405 0 603900 -396.39619 -396.39619 -346.54322 -515.48515 -71.905967 -452.23855 -396.39619 0 604000 -396.39674 -396.39674 1.4648391 0.9142755 2.6697417 0.81050011 -396.39674 0 604100 -396.39674 -396.39674 0.14753467 -0.060987086 0.53104466 -0.027453555 -396.39674 0 604200 -396.39674 -396.39674 -0.0058054353 -0.0042895171 -0.0091933742 -0.0039334146 -396.39674 0 604300 -396.39674 -396.39674 -4.0005093e-06 3.7619672e-06 1.8062022e-05 -3.3825517e-05 -396.39674 0 604400 -396.39674 -396.39674 -1.0223325e-08 -3.0712216e-08 2.6132844e-09 -2.5710417e-09 -396.39674 0 604451 -396.39674 -396.39674 8.4200684e-09 1.1179349e-08 3.103039e-09 1.0977817e-08 -396.39674 0 Loop time of 0.573797 on 1 procs for 561 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 = -396.394051194 -396.396744524 -396.396744524 Force two-norm initial, final = 0.706809 1.5874e-11 Force max component initial, final = 0.601775 9.76042e-12 Final line search alpha, max atom move = 1 9.76042e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48441 | 0.48441 | 0.48441 | 0.0 | 84.42 Neigh | 0.022053 | 0.022053 | 0.022053 | 0.0 | 3.84 Comm | 0.017025 | 0.017025 | 0.017025 | 0.0 | 2.97 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.09 Other | | 0.04966 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 604451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604451 -396.5145 -396.5145 -48.198263 282.79319 122.34186 -549.72983 -396.5145 0 604500 -396.51578 -396.51578 -2.7938552 -14.306119 -0.88035879 6.8049121 -396.51578 0 604600 -396.51582 -396.51582 -1.7377643 -3.5435429 -1.8872567 0.21750663 -396.51582 0 604700 -396.51582 -396.51582 -2.9287046 -0.72827976 -3.0793423 -4.9784917 -396.51582 0 604800 -396.51582 -396.51582 -0.62336122 -0.034567682 -1.8153169 -0.020199114 -396.51582 0 604836 -396.51582 -396.51582 -0.018451174 0.0080802609 -0.13483423 0.071400446 -396.51582 0 Loop time of 0.40664 on 1 procs for 385 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 = -396.514497961 -396.515820536 -396.515820536 Force two-norm initial, final = 0.564484 0.000154663 Force max component initial, final = 0.480099 0.000117747 Final line search alpha, max atom move = 1 0.000117747 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3367 | 0.3367 | 0.3367 | 0.0 | 82.80 Neigh | 0.024413 | 0.024413 | 0.024413 | 0.0 | 6.00 Comm | 0.011728 | 0.011728 | 0.011728 | 0.0 | 2.88 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.09 Other | | 0.03336 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604836 -396.61306 -396.61306 -41.462558 163.87617 178.8922 -467.15604 -396.61306 0 604900 -396.6138 -396.6138 43.555763 76.066403 25.827953 28.772933 -396.6138 0 605000 -396.61385 -396.61385 -0.060572874 -0.05779244 -0.28264001 0.15871383 -396.61385 0 605100 -396.61385 -396.61385 0.0044330167 -0.027394305 0.14262847 -0.10193511 -396.61385 0 605200 -396.61385 -396.61385 0.0040896111 0.062297402 0.027032625 -0.077061194 -396.61385 0 605300 -396.61385 -396.61385 -0.0015475079 -0.0015326445 -0.0013693406 -0.0017405385 -396.61385 0 605400 -396.61385 -396.61385 -9.7560694e-07 -2.396455e-06 -5.7889041e-07 4.8524631e-08 -396.61385 0 605451 -396.61385 -396.61385 -5.0104066e-09 -6.0792341e-09 -1.7023962e-08 8.071976e-09 -396.61385 0 Loop time of 0.690404 on 1 procs for 615 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 = -396.61305668 -396.613854344 -396.613854344 Force two-norm initial, final = 0.46782 3.05017e-11 Force max component initial, final = 0.407962 1.48647e-11 Final line search alpha, max atom move = 1 1.48647e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59796 | 0.59796 | 0.59796 | 0.0 | 86.61 Neigh | 0.021723 | 0.021723 | 0.021723 | 0.0 | 3.15 Comm | 0.017464 | 0.017464 | 0.017464 | 0.0 | 2.53 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.08 Other | | 0.05254 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605451 -396.68782 -396.68782 -60.493659 13.980862 223.60449 -419.06633 -396.68782 0 605500 -396.68846 -396.68846 -0.61034951 6.9580494 -4.545673 -4.2434249 -396.68846 0 605600 -396.68849 -396.68849 3.5432421 5.0654867 3.4495657 2.114674 -396.68849 0 605700 -396.68849 -396.68849 -0.37442468 -1.1839017 0.69126286 -0.63063514 -396.68849 0 605800 -396.68849 -396.68849 -0.25769177 -0.4784061 -0.8414225 0.54675329 -396.68849 0 605900 -396.68849 -396.68849 -0.018695253 -0.02924969 -0.014645644 -0.012190425 -396.68849 0 606000 -396.68849 -396.68849 -1.6919862e-05 -7.0681876e-05 -4.9065862e-05 6.8988152e-05 -396.68849 0 606100 -396.68849 -396.68849 9.4830643e-07 3.7755308e-08 -1.0863341e-06 3.893498e-06 -396.68849 0 606200 -396.68849 -396.68849 -3.3806193e-08 -3.3494418e-08 -3.1842171e-08 -3.6081988e-08 -396.68849 0 606292 -396.68849 -396.68849 -7.4651469e-10 -1.3241975e-09 2.4036017e-09 -3.3189482e-09 -396.68849 0 Loop time of 0.888093 on 1 procs for 841 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.687819969 -396.688489347 -396.688489347 Force two-norm initial, final = 0.421424 4.68552e-12 Force max component initial, final = 0.365947 2.89879e-12 Final line search alpha, max atom move = 1 2.89879e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76851 | 0.76851 | 0.76851 | 0.0 | 86.54 Neigh | 0.025466 | 0.025466 | 0.025466 | 0.0 | 2.87 Comm | 0.023319 | 0.023319 | 0.023319 | 0.0 | 2.63 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.09 Other | | 0.06984 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606292 -396.73929 -396.73929 -73.015184 -127.3166 258.48497 -350.21393 -396.73929 0 606300 -396.73963 -396.73963 20.717343 27.281836 9.7335025 25.13669 -396.73963 0 606400 -396.73983 -396.73983 0.82238594 0.53649481 0.13816688 1.7924961 -396.73983 0 606500 -396.73983 -396.73983 -0.085526341 0.18832034 -0.39223949 -0.052659871 -396.73983 0 606600 -396.73983 -396.73983 -0.12876184 -0.46899479 0.16802357 -0.085314305 -396.73983 0 606700 -396.73983 -396.73983 -0.67571961 -1.0009125 -0.61084278 -0.41540352 -396.73983 0 606800 -396.73983 -396.73983 -0.00024911713 0.0039085294 -0.0011017134 -0.0035541674 -396.73983 0 606900 -396.73983 -396.73983 -1.7682357e-05 -1.3391208e-05 -1.0189939e-05 -2.9465924e-05 -396.73983 0 607000 -396.73983 -396.73983 -8.386211e-08 -4.2830534e-07 -2.0948187e-07 3.8620088e-07 -396.73983 0 607100 -396.73983 -396.73983 -1.4997366e-09 4.7277895e-09 8.8244753e-09 -1.8051475e-08 -396.73983 0 607147 -396.73983 -396.73983 6.8362339e-09 2.0201461e-08 6.7098732e-09 -6.4026326e-09 -396.73983 0 Loop time of 1.08018 on 1 procs for 855 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.739289702 -396.7398304 -396.7398304 Force two-norm initial, final = 0.401109 1.96952e-11 Force max component initial, final = 0.3058 1.76392e-11 Final line search alpha, max atom move = 1 1.76392e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96828 | 0.96828 | 0.96828 | 0.0 | 89.64 Neigh | 0.015062 | 0.015062 | 0.015062 | 0.0 | 1.39 Comm | 0.023297 | 0.023297 | 0.023297 | 0.0 | 2.16 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.08 Other | | 0.07253 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 607147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607147 -396.76814 -396.76814 -72.156087 -251.02303 275.43216 -240.87739 -396.76814 0 607200 -396.76844 -396.76844 13.294394 -23.465556 23.156573 40.192167 -396.76844 0 607300 -396.76846 -396.76846 -0.8106593 -1.0844438 0.67384581 -2.0213799 -396.76846 0 607400 -396.76846 -396.76846 -2.343375 -3.8033942 -3.0852917 -0.14143916 -396.76846 0 607500 -396.76846 -396.76846 1.4566897 -8.8733045 4.1939801 9.0493936 -396.76846 0 607600 -396.76846 -396.76846 -0.98245854 -0.98481284 -1.000682 -0.9618808 -396.76846 0 607700 -396.76846 -396.76846 0.00072524523 0.0018221843 0.0015831292 -0.0012295778 -396.76846 0 607800 -396.76846 -396.76846 0.00021432345 0.00022203791 0.00020833221 0.00021260023 -396.76846 0 607900 -396.76846 -396.76846 1.1082491e-08 -1.9902361e-07 4.046777e-07 -1.7240662e-07 -396.76846 0 608000 -396.76846 -396.76846 -1.923155e-08 -5.5653446e-08 -3.6299271e-08 3.4258066e-08 -396.76846 0 608100 -396.76846 -396.76846 -1.7330714e-09 -1.0222833e-08 -2.17491e-10 5.2411097e-09 -396.76846 0 608108 -396.76846 -396.76846 5.0666012e-09 4.4686572e-09 1.0971002e-08 -2.3985534e-10 -396.76846 0 Loop time of 1.01813 on 1 procs for 961 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 = -396.768141196 -396.768461634 -396.768461634 Force two-norm initial, final = 0.390443 1.09262e-11 Force max component initial, final = 0.240482 9.57595e-12 Final line search alpha, max atom move = 1 9.57595e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87469 | 0.87469 | 0.87469 | 0.0 | 85.91 Neigh | 0.01879 | 0.01879 | 0.01879 | 0.0 | 1.85 Comm | 0.026881 | 0.026881 | 0.026881 | 0.0 | 2.64 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.09 Other | | 0.09659 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 608108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608108 -396.77468 -396.77468 -82.796963 -369.47144 253.38856 -132.30801 -396.77468 0 608200 -396.77486 -396.77486 0.0080027306 0.57891664 0.56913757 -1.124046 -396.77486 0 608300 -396.77486 -396.77486 1.4323711 1.9778485 1.1371645 1.1821004 -396.77486 0 608400 -396.77486 -396.77486 -0.23274541 -0.53103901 -0.27842815 0.11123093 -396.77486 0 608500 -396.77486 -396.77486 -0.26866799 -0.16397214 -0.27519259 -0.36683924 -396.77486 0 608600 -396.77486 -396.77486 -0.011430259 0.0051710431 -0.024824669 -0.01463715 -396.77486 0 608700 -396.77486 -396.77486 -7.3432611e-07 1.0140719e-05 7.3484656e-06 -1.9692163e-05 -396.77486 0 608800 -396.77486 -396.77486 -1.3963842e-06 -3.347974e-07 -4.2402517e-06 3.8589641e-07 -396.77486 0 608899 -396.77486 -396.77486 2.0625711e-08 5.2556415e-08 1.2864355e-09 8.0342813e-09 -396.77486 0 Loop time of 0.835635 on 1 procs for 791 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 = -396.774685 -396.774859741 -396.774859741 Force two-norm initial, final = 0.40937 4.65642e-11 Force max component initial, final = 0.322565 4.58922e-11 Final line search alpha, max atom move = 1 4.58922e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74012 | 0.74012 | 0.74012 | 0.0 | 88.57 Neigh | 0.0049071 | 0.0049071 | 0.0049071 | 0.0 | 0.59 Comm | 0.021067 | 0.021067 | 0.021067 | 0.0 | 2.52 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.09 Other | | 0.06863 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608899 -396.75912 -396.75912 -102.82354 -462.98435 214.1054 -59.591683 -396.75912 0 608900 -396.75919 -396.75919 157.10975 70.234585 241.46126 159.63341 -396.75919 0 609000 -396.75926 -396.75926 -0.64593652 -0.92626749 -0.48312299 -0.52841908 -396.75926 0 609100 -396.75926 -396.75926 -0.27540335 -0.022790423 -0.67288436 -0.13053528 -396.75926 0 609200 -396.75926 -396.75926 -0.18332221 -0.37806072 0.23791574 -0.40982166 -396.75926 0 609300 -396.75926 -396.75926 -0.014190953 -0.012209182 -0.022995943 -0.0073677349 -396.75926 0 609400 -396.75926 -396.75926 0.00044711833 9.5665903e-05 0.0010025053 0.0002431838 -396.75926 0 609500 -396.75926 -396.75926 1.4139002e-05 9.8629465e-06 1.8439411e-05 1.411465e-05 -396.75926 0 609593 -396.75926 -396.75926 3.0674308e-07 1.6838794e-07 5.0516248e-07 2.4667883e-07 -396.75926 0 Loop time of 0.84892 on 1 procs for 694 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.759122799 -396.759264884 -396.759264884 Force two-norm initial, final = 0.449527 5.13402e-10 Force max component initial, final = 0.404178 4.40867e-10 Final line search alpha, max atom move = 1 4.40867e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74715 | 0.74715 | 0.74715 | 0.0 | 88.01 Neigh | 0.0044458 | 0.0044458 | 0.0044458 | 0.0 | 0.52 Comm | 0.018902 | 0.018902 | 0.018902 | 0.0 | 2.23 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.08 Other | | 0.07759 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609593 -396.72131 -396.72131 -85.533 -481.60053 199.63626 25.365268 -396.72131 0 609600 -396.72142 -396.72142 25.298315 20.661194 46.811001 8.4227509 -396.72142 0 609700 -396.72143 -396.72143 0.27916657 0.44627029 -0.24505303 0.63628246 -396.72143 0 609800 -396.72143 -396.72143 -0.31174549 -0.40855123 -0.24037494 -0.28631029 -396.72143 0 609900 -396.72143 -396.72143 0.27315725 0.39704846 0.021907372 0.40051591 -396.72143 0 610000 -396.72143 -396.72143 0.14670393 0.10668722 0.12020833 0.21321625 -396.72143 0 610100 -396.72143 -396.72143 0.024227333 -0.029992985 0.11235966 -0.0096846739 -396.72143 0 610200 -396.72143 -396.72143 0.0040398491 -0.0071858867 0.0192366 6.883432e-05 -396.72143 0 610300 -396.72143 -396.72143 -3.8404412e-05 -0.00094318815 -0.00079399135 0.0016219663 -396.72143 0 610400 -396.72143 -396.72143 -3.5212875e-07 -3.9985175e-07 -3.9343156e-07 -2.6310293e-07 -396.72143 0 610500 -396.72143 -396.72143 -4.2053695e-09 1.0729706e-08 -1.5543431e-08 -7.8023833e-09 -396.72143 0 610600 -396.72143 -396.72143 5.4729805e-10 4.1528245e-09 2.6130601e-09 -5.1239904e-09 -396.72143 0 610614 -396.72143 -396.72143 -3.880926e-09 3.3082224e-10 3.7801859e-10 -1.2351619e-08 -396.72143 0 Loop time of 1.21144 on 1 procs for 1021 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.721310125 -396.721429409 -396.721429409 Force two-norm initial, final = 0.456374 1.09849e-11 Force max component initial, final = 0.420398 1.07808e-11 Final line search alpha, max atom move = 1 1.07808e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0363 | 1.0363 | 1.0363 | 0.0 | 85.54 Neigh | 0.0048862 | 0.0048862 | 0.0048862 | 0.0 | 0.40 Comm | 0.067439 | 0.067439 | 0.067439 | 0.0 | 5.57 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.08 Other | | 0.1016 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610614 -396.6629 -396.6629 5.5846017 -407.37699 207.26274 216.86805 -396.6629 0 610700 -396.6631 -396.6631 -0.23549782 0.025450366 -0.64080903 -0.0911348 -396.6631 0 610800 -396.6631 -396.6631 0.90693135 1.3196118 0.81971997 0.58146223 -396.6631 0 610900 -396.6631 -396.6631 0.0035666595 0.004054224 0.0043997289 0.0022460256 -396.6631 0 611000 -396.6631 -396.6631 1.3960522e-07 -2.7047802e-06 9.1823622e-07 2.2053597e-06 -396.6631 0 611100 -396.6631 -396.6631 -3.2820208e-09 -2.8039877e-09 -4.7349827e-09 -2.3070921e-09 -396.6631 0 611162 -396.6631 -396.6631 1.6101719e-09 1.9383419e-09 -2.2287208e-09 5.1208947e-09 -396.6631 0 Loop time of 0.62715 on 1 procs for 548 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 = -396.662903199 -396.663103228 -396.663103228 Force two-norm initial, final = 0.442812 5.68166e-12 Force max component initial, final = 0.355586 4.46933e-12 Final line search alpha, max atom move = 1 4.46933e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53717 | 0.53717 | 0.53717 | 0.0 | 85.65 Neigh | 0.012933 | 0.012933 | 0.012933 | 0.0 | 2.06 Comm | 0.015521 | 0.015521 | 0.015521 | 0.0 | 2.47 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.08 Other | | 0.06093 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611162 -396.59163 -396.59163 161.48209 -258.47114 213.76609 529.15133 -396.59163 0 611200 -396.59267 -396.59267 -29.890931 -86.42432 24.633385 -27.881857 -396.59267 0 611300 -396.59274 -396.59274 -0.95833092 -0.35270462 -0.33046852 -2.1918196 -396.59274 0 611400 -396.59274 -396.59274 -0.068606958 0.0024403663 -0.010955204 -0.19730604 -396.59274 0 611500 -396.59274 -396.59274 -0.024204755 -0.024185294 -0.025854304 -0.022574669 -396.59274 0 611600 -396.59274 -396.59274 3.4899522e-05 -0.00019194962 -8.3568401e-05 0.00038021658 -396.59274 0 611700 -396.59274 -396.59274 -1.6935408e-07 -1.4742602e-07 3.0142569e-08 -3.9077878e-07 -396.59274 0 611779 -396.59274 -396.59274 3.1265893e-08 4.0838292e-08 4.0255738e-08 1.2703648e-08 -396.59274 0 Loop time of 0.67538 on 1 procs for 617 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.591632664 -396.592736587 -396.592736587 Force two-norm initial, final = 0.557923 5.15163e-11 Force max component initial, final = 0.46188 3.56588e-11 Final line search alpha, max atom move = 1 3.56588e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5747 | 0.5747 | 0.5747 | 0.0 | 85.09 Neigh | 0.024688 | 0.024688 | 0.024688 | 0.0 | 3.66 Comm | 0.018086 | 0.018086 | 0.018086 | 0.0 | 2.68 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.09 Other | | 0.05718 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611779 -396.52094 -396.52094 228.16528 -181.93713 193.38541 673.04755 -396.52094 0 611800 -396.52259 -396.52259 58.892865 95.412868 -85.822328 167.08806 -396.52259 0 611900 -396.5228 -396.5228 5.7240983 6.789721 0.25087121 10.131703 -396.5228 0 612000 -396.52281 -396.52281 -1.1028783 -1.4517401 0.79498031 -2.6518752 -396.52281 0 612100 -396.52281 -396.52281 0.37532305 1.1417799 -1.142592 1.1267812 -396.52281 0 612200 -396.52281 -396.52281 -0.011086324 0.038077918 -0.045138951 -0.026197938 -396.52281 0 612300 -396.52281 -396.52281 0.00011804516 -1.214795e-06 0.00018566893 0.00016968136 -396.52281 0 612400 -396.52281 -396.52281 0.00057777248 0.00036939764 0.0014168435 -5.2923653e-05 -396.52281 0 612500 -396.52281 -396.52281 -3.5626741e-08 -4.0636128e-07 3.4536707e-07 -4.5886018e-08 -396.52281 0 612569 -396.52281 -396.52281 3.3040358e-07 4.733232e-07 1.5453287e-07 3.6335467e-07 -396.52281 0 Loop time of 1.01165 on 1 procs for 790 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.520936334 -396.522807706 -396.522807706 Force two-norm initial, final = 0.648999 5.40778e-10 Force max component initial, final = 0.587556 4.13343e-10 Final line search alpha, max atom move = 1 4.13343e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.866 | 0.866 | 0.866 | 0.0 | 85.60 Neigh | 0.028777 | 0.028777 | 0.028777 | 0.0 | 2.84 Comm | 0.02327 | 0.02327 | 0.02327 | 0.0 | 2.30 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.08 Other | | 0.09262 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612569 -396.45853 -396.45853 191.7913 -181.68095 166.28187 590.77298 -396.45853 0 612600 -396.45991 -396.45991 13.951396 15.42053 14.244252 12.189407 -396.45991 0 612700 -396.45998 -396.45998 0.59454382 0.61757944 0.46921525 0.69683678 -396.45998 0 612800 -396.45998 -396.45998 0.23537663 -0.15153826 0.090888547 0.7667796 -396.45998 0 612900 -396.45998 -396.45998 0.65451374 0.79387569 0.33506114 0.8346044 -396.45998 0 613000 -396.45999 -396.45999 -0.17714167 -0.58983196 0.24516109 -0.18675413 -396.45999 0 613100 -396.45999 -396.45999 -0.0010457023 0.00085711009 -0.003534261 -0.00045995584 -396.45999 0 613200 -396.45999 -396.45999 -0.0013221315 0.0010876105 -0.0037818492 -0.0012721559 -396.45999 0 613300 -396.45999 -396.45999 -2.9503492e-06 -2.1067215e-05 -1.0816894e-05 2.3033062e-05 -396.45999 0 613400 -396.45999 -396.45999 -5.2786708e-09 1.5314808e-08 -2.0150022e-09 -2.9135818e-08 -396.45999 0 613444 -396.45999 -396.45999 2.6890141e-09 3.5433779e-09 2.181103e-09 2.3425615e-09 -396.45999 0 Loop time of 1.0639 on 1 procs for 875 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.458527948 -396.459985163 -396.459985163 Force two-norm initial, final = 0.573967 4.6559e-12 Force max component initial, final = 0.515827 3.09479e-12 Final line search alpha, max atom move = 1 3.09479e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92956 | 0.92956 | 0.92956 | 0.0 | 87.37 Neigh | 0.017172 | 0.017172 | 0.017172 | 0.0 | 1.61 Comm | 0.024311 | 0.024311 | 0.024311 | 0.0 | 2.29 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.08 Other | | 0.09181 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613444 -396.40659 -396.40659 94.442634 -272.51077 127.92372 427.91495 -396.40659 0 613500 -396.40735 -396.40735 -3.7661372 13.502394 -11.536866 -13.263939 -396.40735 0 613600 -396.40737 -396.40737 0.65958423 -3.8201357 6.144736 -0.34584762 -396.40737 0 613700 -396.40737 -396.40737 0.013257794 0.34768622 -0.34927763 0.041364792 -396.40737 0 613800 -396.40737 -396.40737 -1.0433221 -1.5028985 -0.49544978 -1.131618 -396.40737 0 613900 -396.40737 -396.40737 -0.00022552557 -0.0012528664 0.00024790226 0.00032838745 -396.40737 0 614000 -396.40737 -396.40737 -8.3959751e-06 -3.792472e-06 -3.7247051e-06 -1.7670748e-05 -396.40737 0 614099 -396.40737 -396.40737 -2.9745445e-08 1.3950291e-07 -3.9889082e-07 1.7015157e-07 -396.40737 0 Loop time of 0.674258 on 1 procs for 655 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.40658604 -396.407371539 -396.407371539 Force two-norm initial, final = 0.46654 4.04063e-10 Force max component initial, final = 0.373689 3.48353e-10 Final line search alpha, max atom move = 1 3.48353e-10 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56988 | 0.56988 | 0.56988 | 0.0 | 84.52 Neigh | 0.027596 | 0.027596 | 0.027596 | 0.0 | 4.09 Comm | 0.019234 | 0.019234 | 0.019234 | 0.0 | 2.85 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.10 Other | | 0.05677 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614099 -396.36652 -396.36652 3.7867217 -309.41083 77.32255 243.44845 -396.36652 0 614100 -396.36657 -396.36657 -10.235466 -19.325614 34.405798 -45.786582 -396.36657 0 614200 -396.36681 -396.36681 -3.1109546 -3.3796658 -4.5030325 -1.4501656 -396.36681 0 614300 -396.36681 -396.36681 -0.073358989 0.27308518 -0.25186111 -0.24130103 -396.36681 0 614400 -396.36681 -396.36681 -0.0033516181 -0.021790998 -0.063580889 0.075317032 -396.36681 0 614500 -396.36681 -396.36681 0.0089335353 0.0074078346 0.0062100161 0.013182755 -396.36681 0 614600 -396.36681 -396.36681 -3.1650428e-07 6.4740161e-06 -7.3621175e-06 -6.1411442e-08 -396.36681 0 614700 -396.36681 -396.36681 8.3968659e-08 1.0338487e-07 9.9046169e-08 4.9474941e-08 -396.36681 0 614787 -396.36681 -396.36681 -4.5371611e-09 -5.5329291e-09 -6.5952897e-09 -1.4832645e-09 -396.36681 0 Loop time of 0.720793 on 1 procs for 688 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 = -396.366516535 -396.366805411 -396.366805411 Force two-norm initial, final = 0.354756 8.00181e-12 Force max component initial, final = 0.270224 5.75971e-12 Final line search alpha, max atom move = 1 5.75971e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61252 | 0.61252 | 0.61252 | 0.0 | 84.98 Neigh | 0.017168 | 0.017168 | 0.017168 | 0.0 | 2.38 Comm | 0.01932 | 0.01932 | 0.01932 | 0.0 | 2.68 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.09 Other | | 0.071 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614787 -396.34134 -396.34134 -35.131589 -209.85263 22.508816 81.949046 -396.34134 0 614800 -396.34139 -396.34139 2.1377059 -1.8489535 3.7103865 4.5516846 -396.34139 0 614900 -396.3414 -396.3414 0.13384027 -0.05856089 0.002833667 0.45724803 -396.3414 0 615000 -396.3414 -396.3414 -0.31364754 -0.47594772 -0.1340739 -0.33092101 -396.3414 0 615100 -396.3414 -396.3414 0.014642351 0.059684182 -0.0091923714 -0.0065647562 -396.3414 0 615200 -396.3414 -396.3414 0.048573602 0.064272785 0.055969989 0.02547803 -396.3414 0 615300 -396.3414 -396.3414 1.268733e-05 1.9918985e-05 5.9791301e-06 1.2163876e-05 -396.3414 0 615400 -396.3414 -396.3414 -5.4538485e-07 -8.295322e-07 -1.3627875e-07 -6.7034361e-07 -396.3414 0 615500 -396.3414 -396.3414 9.5665963e-10 1.4305832e-09 1.492993e-09 -5.3597359e-11 -396.3414 0 615503 -396.3414 -396.3414 -7.9623791e-09 8.5558361e-11 -1.4386719e-08 -9.5859764e-09 -396.3414 0 Loop time of 0.919238 on 1 procs for 716 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.341340263 -396.341396368 -396.341396368 Force two-norm initial, final = 0.199126 1.52957e-11 Force max component initial, final = 0.183278 1.25641e-11 Final line search alpha, max atom move = 1 1.25641e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81796 | 0.81796 | 0.81796 | 0.0 | 88.98 Neigh | 0.0028305 | 0.0028305 | 0.0028305 | 0.0 | 0.31 Comm | 0.01915 | 0.01915 | 0.01915 | 0.0 | 2.08 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.08 Other | | 0.07842 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615503 -396.3339 -396.3339 -46.405384 -51.115213 -31.446403 -56.654534 -396.3339 0 615600 -396.33391 -396.33391 -0.4293182 1.4776573 -2.0040491 -0.7615628 -396.33391 0 615700 -396.33391 -396.33391 -0.026972335 0.15835827 -0.050190564 -0.18908471 -396.33391 0 615800 -396.33391 -396.33391 0.032551733 0.17836988 -0.049375712 -0.031338967 -396.33391 0 615900 -396.33391 -396.33391 -0.0067463326 -0.0068456767 0.012010361 -0.025403682 -396.33391 0 616000 -396.33391 -396.33391 8.4642199e-09 -2.1831817e-09 3.9426854e-09 2.3633156e-08 -396.33391 0 616100 -396.33391 -396.33391 2.7436551e-09 -1.5408935e-08 1.2309365e-08 1.1330535e-08 -396.33391 0 616118 -396.33391 -396.33391 1.6608323e-09 1.5722058e-09 3.2946641e-09 1.1562701e-10 -396.33391 0 Loop time of 0.797614 on 1 procs for 615 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.333896227 -396.333914433 -396.333914433 Force two-norm initial, final = 0.0731624 3.69864e-12 Force max component initial, final = 0.049479 2.87726e-12 Final line search alpha, max atom move = 1 2.87726e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68496 | 0.68496 | 0.68496 | 0.0 | 85.88 Neigh | 0.01778 | 0.01778 | 0.01778 | 0.0 | 2.23 Comm | 0.017231 | 0.017231 | 0.017231 | 0.0 | 2.16 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.08 Other | | 0.07688 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616118 -396.34497 -396.34497 -53.029112 106.27759 -82.875793 -182.48914 -396.34497 0 616200 -396.34512 -396.34512 0.61400523 -0.74302234 0.91276385 1.6722742 -396.34512 0 616300 -396.34512 -396.34512 1.6567746 1.1379187 3.194707 0.63769788 -396.34512 0 616400 -396.34512 -396.34512 0.64816748 0.96420065 -0.30373856 1.2840404 -396.34512 0 616500 -396.34512 -396.34512 0.72659105 1.0114023 0.20803758 0.96033328 -396.34512 0 616600 -396.34512 -396.34512 0.001260002 0.0037679228 0.0042496929 -0.0042376097 -396.34512 0 616700 -396.34512 -396.34512 2.7026588e-05 5.5391823e-05 -5.180663e-05 7.7494572e-05 -396.34512 0 616737 -396.34512 -396.34512 -1.8879138e-06 3.3249208e-06 1.5819768e-06 -1.0570639e-05 -396.34512 0 Loop time of 0.70969 on 1 procs for 619 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 = -396.344973531 -396.345122782 -396.345122782 Force two-norm initial, final = 0.201793 2.57053e-08 Force max component initial, final = 0.15937 9.23183e-09 Final line search alpha, max atom move = 1 9.23183e-09 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62341 | 0.62341 | 0.62341 | 0.0 | 87.84 Neigh | 0.018284 | 0.018284 | 0.018284 | 0.0 | 2.58 Comm | 0.01693 | 0.01693 | 0.01693 | 0.0 | 2.39 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.09 Other | | 0.05034 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616737 -396.37344 -396.37344 -82.595404 192.22148 -129.88264 -310.12505 -396.37344 0 616800 -396.37389 -396.37389 7.82057 -3.0461074 2.7804628 23.727355 -396.37389 0 616900 -396.37391 -396.37391 4.1468706 5.9800203 4.3305532 2.1300384 -396.37391 0 617000 -396.37391 -396.37391 2.575224 2.0495184 2.7986872 2.8774662 -396.37391 0 617100 -396.37391 -396.37391 0.6912161 1.3517877 1.0837535 -0.36189298 -396.37391 0 617200 -396.37391 -396.37391 0.066132052 0.14615836 0.0083334367 0.043904356 -396.37391 0 617300 -396.37391 -396.37391 0.14731806 0.13924765 0.21968437 0.083022148 -396.37391 0 617400 -396.37391 -396.37391 0.00020151668 0.00043475865 -6.8509035e-05 0.00023830044 -396.37391 0 617500 -396.37391 -396.37391 -1.1580053e-08 8.8676496e-07 6.7750581e-07 -1.5990109e-06 -396.37391 0 617590 -396.37391 -396.37391 -1.0318884e-08 -5.5441603e-08 1.5527646e-08 8.9573045e-09 -396.37391 0 Loop time of 1.1241 on 1 procs for 853 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.373440396 -396.373909846 -396.373909846 Force two-norm initial, final = 0.345113 5.19365e-11 Force max component initial, final = 0.270822 4.84046e-11 Final line search alpha, max atom move = 1 4.84046e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94506 | 0.94506 | 0.94506 | 0.0 | 84.07 Neigh | 0.07851 | 0.07851 | 0.07851 | 0.0 | 6.98 Comm | 0.025601 | 0.025601 | 0.025601 | 0.0 | 2.28 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.08 Other | | 0.07392 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 54 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 : 617590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617590 -396.41806 -396.41806 -156.4858 150.28448 -170.23048 -449.51141 -396.41806 0 617600 -396.41878 -396.41878 37.070173 -85.504605 -28.611886 225.32701 -396.41878 0 617700 -396.41911 -396.41911 -0.69121287 0.75290481 -1.8196648 -1.0068786 -396.41911 0 617800 -396.41911 -396.41911 -0.29669762 -3.4486637 2.6028622 -0.044291387 -396.41911 0 617900 -396.41911 -396.41911 0.2943744 1.888294 -1.0007518 -0.0044190119 -396.41911 0 618000 -396.41911 -396.41911 -1.5216612e-05 0.0024995491 0.0044276218 -0.0069728207 -396.41911 0 618100 -396.41911 -396.41911 -1.8581676e-05 3.9443349e-05 4.8686191e-05 -0.00014387457 -396.41911 0 618200 -396.41911 -396.41911 3.6988984e-08 3.7608154e-08 3.5950114e-08 3.7408686e-08 -396.41911 0 618300 -396.41911 -396.41911 -4.476731e-09 -5.1832939e-09 -1.0603307e-08 2.3564082e-09 -396.41911 0 618309 -396.41911 -396.41911 8.1515339e-09 9.9900606e-09 9.4194344e-09 5.0451068e-09 -396.41911 0 Loop time of 0.701987 on 1 procs for 719 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.418059534 -396.419107414 -396.419107414 Force two-norm initial, final = 0.451886 1.28787e-11 Force max component initial, final = 0.392506 8.72071e-12 Final line search alpha, max atom move = 1 8.72071e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5956 | 0.5956 | 0.5956 | 0.0 | 84.85 Neigh | 0.026516 | 0.026516 | 0.026516 | 0.0 | 3.78 Comm | 0.019769 | 0.019769 | 0.019769 | 0.0 | 2.82 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.10 Other | | 0.05924 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618309 -396.47743 -396.47743 -196.30662 153.40504 -199.79765 -542.52726 -396.47743 0 618400 -396.47902 -396.47902 -25.792626 -28.915284 -40.416963 -8.0456316 -396.47902 0 618500 -396.47903 -396.47903 1.0479 1.4255556 1.1403469 0.57779744 -396.47903 0 618600 -396.47903 -396.47903 0.0032349626 0.15708755 -0.07255767 -0.07482499 -396.47903 0 618700 -396.47903 -396.47903 0.0028488634 0.0028670491 0.0027832247 0.0028963164 -396.47903 0 618767 -396.47903 -396.47903 -2.0194884e-07 -4.3690497e-07 -5.0330572e-07 3.3436417e-07 -396.47903 0 Loop time of 0.448934 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.477434716 -396.479027443 -396.479027443 Force two-norm initial, final = 0.537984 3.10538e-09 Force max component initial, final = 0.473645 6.76759e-10 Final line search alpha, max atom move = 1 6.76759e-10 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37002 | 0.37002 | 0.37002 | 0.0 | 82.42 Neigh | 0.028105 | 0.028105 | 0.028105 | 0.0 | 6.26 Comm | 0.013524 | 0.013524 | 0.013524 | 0.0 | 3.01 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.09 Other | | 0.03677 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618767 -396.54704 -396.54704 -178.43651 226.44877 -228.23914 -533.51917 -396.54704 0 618800 -396.54848 -396.54848 0.13388891 -59.436768 7.6162459 52.222188 -396.54848 0 618900 -396.54859 -396.54859 4.7457484 9.8050302 0.84248881 3.5897263 -396.54859 0 619000 -396.54859 -396.54859 0.81251021 -1.8826733 2.6579761 1.6622279 -396.54859 0 619100 -396.54859 -396.54859 1.510856 3.0579887 1.1514719 0.3231075 -396.54859 0 619200 -396.54859 -396.54859 0.15371086 0.04626906 0.22415147 0.19071206 -396.54859 0 619300 -396.54859 -396.54859 0.047377738 0.064483144 0.070245592 0.0074044787 -396.54859 0 619400 -396.54859 -396.54859 0.00064018631 0.0017746699 -0.0011926311 0.0013385202 -396.54859 0 619500 -396.54859 -396.54859 2.1526422e-05 0.0010681133 -0.00014040574 -0.00086312828 -396.54859 0 619600 -396.54859 -396.54859 -1.8803069e-08 -1.610163e-07 7.180998e-08 3.2797116e-08 -396.54859 0 619649 -396.54859 -396.54859 5.3956425e-09 4.2223404e-09 6.2522324e-09 5.7123546e-09 -396.54859 0 Loop time of 0.969131 on 1 procs for 882 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.547037338 -396.548591343 -396.548591343 Force two-norm initial, final = 0.559357 1.0088e-11 Force max component initial, final = 0.465681 5.45682e-12 Final line search alpha, max atom move = 1 5.45682e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83409 | 0.83409 | 0.83409 | 0.0 | 86.07 Neigh | 0.031992 | 0.031992 | 0.031992 | 0.0 | 3.30 Comm | 0.024878 | 0.024878 | 0.024878 | 0.0 | 2.57 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.09 Other | | 0.07714 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619649 -396.61612 -396.61612 -30.787425 405.04761 -248.36748 -249.04241 -396.61612 0 619700 -396.61653 -396.61653 -15.991114 -7.8762167 -24.808937 -15.288188 -396.61653 0 619800 -396.61654 -396.61654 -1.4930247 -2.0372666 -0.69526705 -1.7465404 -396.61654 0 619900 -396.61654 -396.61654 -0.070994444 -0.14597947 -0.079364835 0.012360975 -396.61654 0 620000 -396.61654 -396.61654 -0.00041904461 -0.00040885053 -0.00014568631 -0.00070259699 -396.61654 0 620049 -396.61654 -396.61654 -2.7190061e-05 -2.7343119e-05 -2.7302265e-05 -2.6924799e-05 -396.61654 0 Loop time of 0.43672 on 1 procs for 400 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.61612276 -396.61654127 -396.61654127 Force two-norm initial, final = 0.472543 4.49196e-08 Force max component initial, final = 0.353479 2.38536e-08 Final line search alpha, max atom move = 1 2.38536e-08 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35224 | 0.35224 | 0.35224 | 0.0 | 80.66 Neigh | 0.013364 | 0.013364 | 0.013364 | 0.0 | 3.06 Comm | 0.011683 | 0.011683 | 0.011683 | 0.0 | 2.68 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.09 Other | | 0.05897 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 620049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620049 -396.66942 -396.66942 114.45294 559.30548 -239.68386 23.737194 -396.66942 0 620100 -396.66956 -396.66956 -0.52409902 -1.4723694 -0.20048808 0.10056041 -396.66956 0 620200 -396.66956 -396.66956 -0.13541127 0.16099059 -0.4936488 -0.073575602 -396.66956 0 620300 -396.66956 -396.66956 -0.05576456 -0.10742781 -0.00058370948 -0.059282156 -396.66956 0 620328 -396.66956 -396.66956 -0.032612685 0.098959967 -0.026006396 -0.17079163 -396.66956 0 Loop time of 0.476655 on 1 procs for 279 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 = -396.669416508 -396.669556827 -396.669556827 Force two-norm initial, final = 0.531772 0.000178721 Force max component initial, final = 0.488079 0.000149058 Final line search alpha, max atom move = 1 0.000149058 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39371 | 0.39371 | 0.39371 | 0.0 | 82.60 Neigh | 0.017858 | 0.017858 | 0.017858 | 0.0 | 3.75 Comm | 0.0083618 | 0.0083618 | 0.0083618 | 0.0 | 1.75 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.06 Other | | 0.05633 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 620328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620328 -396.70152 -396.70152 157.75089 581.23425 -232.97589 124.9943 -396.70152 0 620400 -396.70173 -396.70173 -4.0439113 0.38100315 -2.0998585 -10.412879 -396.70173 0 620500 -396.70173 -396.70173 0.47923817 0.48755638 0.36779222 0.58236592 -396.70173 0 620600 -396.70173 -396.70173 0.42658875 0.47526245 0.88540461 -0.080900829 -396.70173 0 620700 -396.70173 -396.70173 0.018067038 0.31818855 -0.13994198 -0.12404545 -396.70173 0 620800 -396.70173 -396.70173 0.00016039309 -0.00054256658 0.00067815269 0.00034559314 -396.70173 0 620900 -396.70173 -396.70173 5.484852e-06 -4.3551941e-07 2.5837845e-06 1.4306291e-05 -396.70173 0 621000 -396.70173 -396.70173 4.0782275e-07 3.911694e-07 3.0732695e-07 5.2497189e-07 -396.70173 0 621100 -396.70173 -396.70173 -2.690366e-09 -1.1867989e-08 -7.3529405e-09 1.1149832e-08 -396.70173 0 621200 -396.70173 -396.70173 6.5444425e-09 4.528479e-09 1.0957214e-08 4.1476348e-09 -396.70173 0 621299 -396.70173 -396.70173 1.0923883e-09 2.8156149e-09 1.829595e-09 -1.3680449e-09 -396.70173 0 Loop time of 1.12363 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 = -396.701516534 -396.701733017 -396.701733017 Force two-norm initial, final = 0.558448 3.33e-12 Force max component initial, final = 0.507255 2.45665e-12 Final line search alpha, max atom move = 1 2.45665e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97394 | 0.97394 | 0.97394 | 0.0 | 86.68 Neigh | 0.0082417 | 0.0082417 | 0.0082417 | 0.0 | 0.73 Comm | 0.031864 | 0.031864 | 0.031864 | 0.0 | 2.84 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.10 Other | | 0.1082 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 621299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621299 -396.71193 -396.71193 140.73366 509.15411 -247.38287 160.42974 -396.71193 0 621300 -396.71201 -396.71201 -212.41968 -114.45889 -308.33849 -214.46166 -396.71201 0 621400 -396.71216 -396.71216 -10.401222 -8.999925 -0.35376685 -21.849975 -396.71216 0 621500 -396.71216 -396.71216 -0.0058753589 -0.020903228 0.095506381 -0.09222923 -396.71216 0 621600 -396.71216 -396.71216 -0.058382466 -0.0063755051 -0.073838952 -0.09493294 -396.71216 0 621700 -396.71216 -396.71216 4.0925188e-06 0.0001310433 0.00014283847 -0.00026160421 -396.71216 0 621800 -396.71216 -396.71216 -6.3514288e-07 -9.5585198e-07 -3.0383105e-07 -6.4574559e-07 -396.71216 0 621900 -396.71216 -396.71216 1.4466826e-08 2.0163818e-08 8.2080095e-09 1.502865e-08 -396.71216 0 621939 -396.71216 -396.71216 -3.0952823e-09 -1.389191e-09 -2.7124369e-09 -5.184219e-09 -396.71216 0 Loop time of 0.776578 on 1 procs for 640 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 = -396.711929028 -396.712163012 -396.712163012 Force two-norm initial, final = 0.514905 1.56879e-11 Force max component initial, final = 0.444403 4.52518e-12 Final line search alpha, max atom move = 1 4.52518e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65402 | 0.65402 | 0.65402 | 0.0 | 84.22 Neigh | 0.027433 | 0.027433 | 0.027433 | 0.0 | 3.53 Comm | 0.022676 | 0.022676 | 0.022676 | 0.0 | 2.92 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.10 Other | | 0.07149 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 52 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 : 621939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621939 -396.70079 -396.70079 99.662875 378.57312 -275.57403 195.98953 -396.70079 0 622000 -396.70105 -396.70105 1.6166086 -16.872823 7.6237219 14.098927 -396.70105 0 622100 -396.70105 -396.70105 -0.083004638 0.18637557 0.60898294 -1.0443724 -396.70105 0 622200 -396.70105 -396.70105 0.00046609668 0.0042352026 0.0074611414 -0.010298054 -396.70105 0 622300 -396.70105 -396.70105 -0.0001271181 -0.00016117355 -0.00015680321 -6.3377547e-05 -396.70105 0 622400 -396.70105 -396.70105 5.0732717e-08 1.4734357e-06 -1.4289582e-06 1.0772064e-07 -396.70105 0 622482 -396.70105 -396.70105 5.6322703e-08 1.2779471e-07 1.9058171e-08 2.2115232e-08 -396.70105 0 Loop time of 0.629261 on 1 procs for 543 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.700788653 -396.701050487 -396.701050487 Force two-norm initial, final = 0.444993 1.15217e-10 Force max component initial, final = 0.330467 1.1154e-10 Final line search alpha, max atom move = 1 1.1154e-10 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53024 | 0.53024 | 0.53024 | 0.0 | 84.26 Neigh | 0.020848 | 0.020848 | 0.020848 | 0.0 | 3.31 Comm | 0.018193 | 0.018193 | 0.018193 | 0.0 | 2.89 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.10 Other | | 0.05922 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 20 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622482 -396.66806 -396.66806 80.821528 246.23976 -269.38211 265.60694 -396.66806 0 622500 -396.66837 -396.66837 -1.1141219 -47.451439 26.421537 17.687536 -396.66837 0 622600 -396.66844 -396.66844 -0.077244112 -2.8819412 0.36214777 2.2880611 -396.66844 0 622700 -396.66844 -396.66844 0.23294428 0.5945384 0.31529037 -0.21099592 -396.66844 0 622800 -396.66844 -396.66844 -0.36705942 -0.26787983 -0.97272904 0.1394306 -396.66844 0 622900 -396.66844 -396.66844 -0.003999745 0.0014387872 -0.00083806319 -0.012599959 -396.66844 0 623000 -396.66844 -396.66844 -7.877005e-06 -7.3958391e-06 -7.332714e-06 -8.9024617e-06 -396.66844 0 623100 -396.66844 -396.66844 -7.8784975e-07 -1.4420277e-06 -2.7134861e-07 -6.5017297e-07 -396.66844 0 623184 -396.66844 -396.66844 1.7764199e-09 1.670102e-09 1.1980559e-09 2.4611017e-09 -396.66844 0 Loop time of 0.803083 on 1 procs for 702 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 = -396.668059615 -396.668439706 -396.668439706 Force two-norm initial, final = 0.397861 3.56198e-12 Force max component initial, final = 0.235174 2.14842e-12 Final line search alpha, max atom move = 1 2.14842e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67931 | 0.67931 | 0.67931 | 0.0 | 84.59 Neigh | 0.024133 | 0.024133 | 0.024133 | 0.0 | 3.01 Comm | 0.023757 | 0.023757 | 0.023757 | 0.0 | 2.96 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.10 Other | | 0.0749 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623184 -396.61362 -396.61362 70.97918 113.26113 -234.86205 334.53846 -396.61362 0 623200 -396.614 -396.614 8.2368829 7.8634383 6.5522353 10.294975 -396.614 0 623300 -396.61411 -396.61411 -3.9322532 -8.5776108 -1.5679115 -1.6512373 -396.61411 0 623400 -396.61411 -396.61411 0.47743872 0.33446594 -0.28413267 1.3819829 -396.61411 0 623500 -396.61411 -396.61411 0.084086877 0.074948248 0.1128585 0.064453881 -396.61411 0 623600 -396.61411 -396.61411 -0.0053359859 -0.0046153652 -0.0058285703 -0.0055640221 -396.61411 0 623700 -396.61411 -396.61411 2.4324162e-08 -1.4325428e-08 -7.9198772e-08 1.6649669e-07 -396.61411 0 623768 -396.61411 -396.61411 -3.4705529e-08 -1.9434716e-08 -5.6092368e-08 -2.8589503e-08 -396.61411 0 Loop time of 0.815916 on 1 procs for 584 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 = -396.61361625 -396.614111417 -396.614111417 Force two-norm initial, final = 0.376617 5.80279e-11 Force max component initial, final = 0.292083 4.89861e-11 Final line search alpha, max atom move = 1 4.89861e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70076 | 0.70076 | 0.70076 | 0.0 | 85.89 Neigh | 0.028303 | 0.028303 | 0.028303 | 0.0 | 3.47 Comm | 0.02091 | 0.02091 | 0.02091 | 0.0 | 2.56 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.08 Other | | 0.06514 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623768 -396.53703 -396.53703 48.697727 -35.025074 -191.4175 372.53575 -396.53703 0 623800 -396.53753 -396.53753 -33.442532 -59.811067 25.321635 -65.838164 -396.53753 0 623900 -396.53758 -396.53758 0.75327625 -0.75349916 3.9967284 -0.98340053 -396.53758 0 624000 -396.53758 -396.53758 -0.016113788 0.02752415 0.0093638681 -0.085229382 -396.53758 0 624100 -396.53758 -396.53758 -0.0073552658 -0.030080803 0.024521639 -0.016506634 -396.53758 0 624200 -396.53758 -396.53758 -2.8126715e-05 -2.8151802e-05 2.4489066e-06 -5.8677248e-05 -396.53758 0 624300 -396.53758 -396.53758 -1.7693425e-08 -6.2926722e-08 -1.6671408e-08 2.6517856e-08 -396.53758 0 624322 -396.53758 -396.53758 -9.6909997e-09 1.4914352e-09 -3.4759896e-08 4.1954613e-09 -396.53758 0 Loop time of 0.676785 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.537031783 -396.537576092 -396.537576092 Force two-norm initial, final = 0.375008 3.16703e-11 Force max component initial, final = 0.325285 3.03561e-11 Final line search alpha, max atom move = 1 3.03561e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57472 | 0.57472 | 0.57472 | 0.0 | 84.92 Neigh | 0.015754 | 0.015754 | 0.015754 | 0.0 | 2.33 Comm | 0.020559 | 0.020559 | 0.020559 | 0.0 | 3.04 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.10 Other | | 0.06493 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 624322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624322 -396.43858 -396.43858 37.726509 -174.10439 -142.85946 430.14337 -396.43858 0 624400 -396.43934 -396.43934 -0.9196612 -9.2585984 8.0324298 -1.532815 -396.43934 0 624500 -396.43934 -396.43934 -2.1012225 -4.8054523 -1.55098 0.052764807 -396.43934 0 624600 -396.43934 -396.43934 -2.2858718 -2.7477363 -1.0122548 -3.0976242 -396.43934 0 624700 -396.43934 -396.43934 0.17958554 -0.053903012 0.33948799 0.25317164 -396.43934 0 624800 -396.43934 -396.43934 0.051633965 0.094254215 0.031177611 0.029470068 -396.43934 0 624870 -396.43934 -396.43934 0.0032498809 -0.0033464297 0.011044629 0.0020514428 -396.43934 0 Loop time of 1.13332 on 1 procs for 548 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.438577666 -396.439343993 -396.439343993 Force two-norm initial, final = 0.434728 1.04115e-05 Force max component initial, final = 0.375606 9.64523e-06 Final line search alpha, max atom move = 1 9.64523e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98333 | 0.98333 | 0.98333 | 0.0 | 86.76 Neigh | 0.061661 | 0.061661 | 0.061661 | 0.0 | 5.44 Comm | 0.016679 | 0.016679 | 0.016679 | 0.0 | 1.47 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.05 Other | | 0.07095 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 624870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624870 -396.32201 -396.32201 71.000374 -271.26908 -89.061867 573.33207 -396.32201 0 624900 -396.32358 -396.32358 104.10672 -6.9619286 110.43452 208.84757 -396.32358 0 625000 -396.32371 -396.32371 2.035574 2.1350498 1.9844678 1.9872043 -396.32371 0 625100 -396.32371 -396.32371 0.10127754 -0.23487788 0.87970905 -0.34099856 -396.32371 0 625200 -396.32371 -396.32371 -0.063719478 -0.27647926 -0.12778836 0.21310919 -396.32371 0 625300 -396.32371 -396.32371 0.0055130691 -0.083743519 -0.072144099 0.17242683 -396.32371 0 625400 -396.32371 -396.32371 -0.00012315356 -0.00012885349 -0.0001175778 -0.00012302939 -396.32371 0 625500 -396.32371 -396.32371 -1.7232533e-07 -3.8321657e-06 3.5690218e-06 -2.5383217e-07 -396.32371 0 625600 -396.32371 -396.32371 -4.1285375e-09 2.9846366e-09 -5.4343613e-09 -9.9358877e-09 -396.32371 0 625618 -396.32371 -396.32371 -5.3627932e-09 1.3810734e-09 -5.2095824e-10 -1.6948495e-08 -396.32371 0 Loop time of 0.924173 on 1 procs for 748 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.322012873 -396.323711642 -396.323711642 Force two-norm initial, final = 0.577615 1.88928e-11 Force max component initial, final = 0.500664 1.47972e-11 Final line search alpha, max atom move = 1 1.47972e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79457 | 0.79457 | 0.79457 | 0.0 | 85.98 Neigh | 0.038504 | 0.038504 | 0.038504 | 0.0 | 4.17 Comm | 0.028282 | 0.028282 | 0.028282 | 0.0 | 3.06 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.08 Other | | 0.06193 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625618 -396.1966 -396.1966 106.84675 -347.28486 -48.061406 715.88652 -396.1966 0 625700 -396.19966 -396.19966 10.899536 7.8115851 53.484939 -28.597917 -396.19966 0 625800 -396.19967 -396.19967 -0.18872329 -0.7947749 0.51138057 -0.28277555 -396.19967 0 625900 -396.19967 -396.19967 -0.26198246 0.34336789 -1.9480651 0.81874981 -396.19967 0 626000 -396.19967 -396.19967 0.021837484 -0.23472652 -0.031453539 0.33169251 -396.19967 0 626100 -396.19967 -396.19967 0.00085150284 0.012019145 -0.007677159 -0.0017874778 -396.19967 0 626200 -396.19967 -396.19967 -1.6858289e-06 -7.4587965e-05 -1.9622089e-05 8.9152567e-05 -396.19967 0 626300 -396.19967 -396.19967 2.909352e-06 2.4632516e-05 -4.8115731e-06 -1.1092887e-05 -396.19967 0 626400 -396.19967 -396.19967 -5.4689998e-09 5.790817e-08 2.2128021e-08 -9.6443191e-08 -396.19967 0 626472 -396.19967 -396.19967 7.1522075e-09 6.5285756e-09 1.0342069e-08 4.5859784e-09 -396.19967 0 Loop time of 0.846936 on 1 procs for 854 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 = -396.196599883 -396.199674888 -396.199674888 Force two-norm initial, final = 0.722732 1.24713e-11 Force max component initial, final = 0.625211 9.03301e-12 Final line search alpha, max atom move = 1 9.03301e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.719 | 0.719 | 0.719 | 0.0 | 84.89 Neigh | 0.029557 | 0.029557 | 0.029557 | 0.0 | 3.49 Comm | 0.024333 | 0.024333 | 0.024333 | 0.0 | 2.87 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.09 Other | | 0.07309 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626472 -396.15362 -396.15362 15.662412 36.840039 -203.40687 213.55406 -396.15362 0 626500 -396.1539 -396.1539 5.1595406 3.1371169 18.314992 -5.9734867 -396.1539 0 626600 -396.15392 -396.15392 1.0377172 1.0147509 0.026097275 2.0723033 -396.15392 0 626700 -396.15392 -396.15392 0.98143662 -0.14112025 1.7787847 1.3066454 -396.15392 0 626800 -396.15392 -396.15392 0.12611672 0.2589419 0.43346532 -0.31405705 -396.15392 0 626900 -396.15392 -396.15392 -0.00026773594 0.002007107 0.0033341245 -0.0061444393 -396.15392 0 627000 -396.15392 -396.15392 -0.00044721201 -0.00066189531 -0.00042514872 -0.00025459199 -396.15392 0 627100 -396.15392 -396.15392 -1.1149666e-07 -1.2580137e-06 -1.1831977e-06 2.1067214e-06 -396.15392 0 627200 -396.15392 -396.15392 -4.4710633e-07 -6.3247333e-07 -5.3617457e-07 -1.7267108e-07 -396.15392 0 627255 -396.15392 -396.15392 3.1921906e-09 5.3630934e-09 -4.8133742e-09 9.0268525e-09 -396.15392 0 Loop time of 0.834247 on 1 procs for 783 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.15361501 -396.153921128 -396.153921128 Force two-norm initial, final = 0.266556 1.44152e-11 Force max component initial, final = 0.186534 7.88407e-12 Final line search alpha, max atom move = 1 7.88407e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69839 | 0.69839 | 0.69839 | 0.0 | 83.72 Neigh | 0.014891 | 0.014891 | 0.014891 | 0.0 | 1.78 Comm | 0.036303 | 0.036303 | 0.036303 | 0.0 | 4.35 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.08 Other | | 0.08382 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 627255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627255 -396.01927 -396.01927 83.951606 -388.37318 -44.836608 685.0646 -396.01927 0 627300 -396.02235 -396.02235 16.733388 -25.322602 30.419939 45.102825 -396.02235 0 627400 -396.02251 -396.02251 12.020129 7.0701778 12.559437 16.430772 -396.02251 0 627500 -396.02252 -396.02252 0.048327363 0.50974881 -0.41917492 0.054408203 -396.02252 0 627600 -396.02252 -396.02252 0.0085021185 0.05089251 -0.039706555 0.014320401 -396.02252 0 627700 -396.02252 -396.02252 5.4595866e-07 8.6974589e-06 -7.5704597e-06 5.1087672e-07 -396.02252 0 627800 -396.02252 -396.02252 1.0780591e-08 5.4105296e-10 3.1531017e-08 2.6970457e-10 -396.02252 0 627816 -396.02252 -396.02252 -1.2041788e-08 -1.8818537e-08 -1.1606814e-08 -5.7000136e-09 -396.02252 0 Loop time of 0.685016 on 1 procs for 561 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 = -396.019271183 -396.022515891 -396.022515891 Force two-norm initial, final = 0.717055 2.20525e-11 Force max component initial, final = 0.59841 1.64457e-11 Final line search alpha, max atom move = 1 1.64457e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57947 | 0.57947 | 0.57947 | 0.0 | 84.59 Neigh | 0.04025 | 0.04025 | 0.04025 | 0.0 | 5.88 Comm | 0.017521 | 0.017521 | 0.017521 | 0.0 | 2.56 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.08 Other | | 0.04711 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627816 -395.89365 -395.89365 100.11459 -338.33687 7.1235435 631.5571 -395.89365 0 627900 -395.89658 -395.89658 -47.549707 -74.920128 -35.204262 -32.524732 -395.89658 0 628000 -395.8966 -395.8966 -0.00011501037 0.070295182 -0.12895314 0.058312923 -395.8966 0 628100 -395.8966 -395.8966 -6.2985023e-05 -0.0002845736 -0.00041685518 0.00051247371 -395.8966 0 628200 -395.8966 -395.8966 -2.4040126e-06 -2.1679832e-06 -2.2718925e-06 -2.772162e-06 -395.8966 0 628255 -395.8966 -395.8966 -4.0692508e-10 -1.5796005e-07 2.2014223e-07 -6.3402957e-08 -395.8966 0 Loop time of 0.457105 on 1 procs for 439 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.893654414 -395.896602971 -395.896602971 Force two-norm initial, final = 0.653554 2.76274e-10 Force max component initial, final = 0.551765 1.92349e-10 Final line search alpha, max atom move = 1 1.92349e-10 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38599 | 0.38599 | 0.38599 | 0.0 | 84.44 Neigh | 0.021369 | 0.021369 | 0.021369 | 0.0 | 4.67 Comm | 0.012659 | 0.012659 | 0.012659 | 0.0 | 2.77 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.10 Other | | 0.03655 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 44 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 : 628255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628255 -395.78002 -395.78002 129.87876 -259.88859 57.364356 592.16051 -395.78002 0 628300 -395.7826 -395.7826 -95.804827 -66.546386 -125.52693 -95.34116 -395.7826 0 628400 -395.78266 -395.78266 0.387365 0.2386622 0.23481867 0.68861414 -395.78266 0 628500 -395.78266 -395.78266 -0.45051656 -0.41608951 -0.30404489 -0.6314153 -395.78266 0 628600 -395.78266 -395.78266 0.0015392081 0.027215884 -0.03452568 0.01192742 -395.78266 0 628700 -395.78266 -395.78266 2.9767635e-07 6.6831876e-07 1.2716736e-07 9.7542927e-08 -395.78266 0 628800 -395.78266 -395.78266 1.026455e-07 1.2568671e-07 1.0369706e-07 7.8552733e-08 -395.78266 0 628900 -395.78266 -395.78266 1.2793237e-08 1.7871286e-08 1.1150082e-09 1.9393417e-08 -395.78266 0 628904 -395.78266 -395.78266 2.8125117e-09 -4.0657495e-09 2.017282e-09 1.0486003e-08 -395.78266 0 Loop time of 0.665229 on 1 procs for 649 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 = -395.780020367 -395.782664906 -395.782664906 Force two-norm initial, final = 0.593296 1.11525e-11 Force max component initial, final = 0.517448 9.16217e-12 Final line search alpha, max atom move = 1 9.16217e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57488 | 0.57488 | 0.57488 | 0.0 | 86.42 Neigh | 0.017896 | 0.017896 | 0.017896 | 0.0 | 2.69 Comm | 0.017561 | 0.017561 | 0.017561 | 0.0 | 2.64 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.09 Other | | 0.05414 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 628904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628904 -395.68433 -395.68433 148.92111 -201.34373 98.568171 549.53889 -395.68433 0 629000 -395.68653 -395.68653 12.45795 18.972845 -3.567988 21.968994 -395.68653 0 629100 -395.68654 -395.68654 0.76049214 -1.4916813 3.5209425 0.25221526 -395.68654 0 629200 -395.68654 -395.68654 0.1789432 -0.51167988 0.19888533 0.84962416 -395.68654 0 629300 -395.68654 -395.68654 -1.0635834 -1.3103674 -0.9690205 -0.91136242 -395.68654 0 629400 -395.68654 -395.68654 -0.17493932 -0.2993094 -0.08300571 -0.14250286 -395.68654 0 629500 -395.68654 -395.68654 -0.0070700436 -0.011111251 -0.0057309429 -0.0043679373 -395.68654 0 629600 -395.68654 -395.68654 -0.0054460114 -0.00042267497 -0.012362585 -0.0035527746 -395.68654 0 629636 -395.68654 -395.68654 8.5415801e-05 8.2920215e-05 0.00054900371 -0.00037567653 -395.68654 0 Loop time of 0.938886 on 1 procs for 732 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.684329588 -395.686542666 -395.686542666 Force two-norm initial, final = 0.540695 9.10014e-07 Force max component initial, final = 0.480319 4.79927e-07 Final line search alpha, max atom move = 1 4.79927e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76819 | 0.76819 | 0.76819 | 0.0 | 81.82 Neigh | 0.083212 | 0.083212 | 0.083212 | 0.0 | 8.86 Comm | 0.022262 | 0.022262 | 0.022262 | 0.0 | 2.37 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.08 Other | | 0.06433 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629636 -395.61002 -395.61002 118.77715 -238.87011 124.31454 470.887 -395.61002 0 629700 -395.61151 -395.61151 -14.520451 -18.7711 -17.221653 -7.5686011 -395.61151 0 629800 -395.61153 -395.61153 -0.35190891 -0.16433988 -0.11927739 -0.77210946 -395.61153 0 629900 -395.61153 -395.61153 -0.059445856 0.0017700935 0.071300014 -0.25140767 -395.61153 0 630000 -395.61153 -395.61153 -0.0021193312 -0.38013518 0.29630523 0.077471958 -395.61153 0 630100 -395.61153 -395.61153 -0.0013664694 -0.0012217136 -0.0015515743 -0.0013261204 -395.61153 0 630200 -395.61153 -395.61153 -5.7007548e-08 8.8123184e-07 -6.8016708e-07 -3.7208741e-07 -395.61153 0 630300 -395.61153 -395.61153 6.9758623e-09 2.83282e-08 7.5857255e-09 -1.4986338e-08 -395.61153 0 630313 -395.61153 -395.61153 -4.5711471e-09 -1.2092598e-09 -3.8301821e-09 -8.6739993e-09 -395.61153 0 Loop time of 0.722698 on 1 procs for 677 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 = -395.610017499 -395.611534956 -395.611534956 Force two-norm initial, final = 0.48895 1.07301e-11 Force max component initial, final = 0.411681 7.58292e-12 Final line search alpha, max atom move = 1 7.58292e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60092 | 0.60092 | 0.60092 | 0.0 | 83.15 Neigh | 0.028262 | 0.028262 | 0.028262 | 0.0 | 3.91 Comm | 0.032094 | 0.032094 | 0.032094 | 0.0 | 4.44 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.09 Other | | 0.0606 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630313 -395.55682 -395.55682 52.648335 -325.16304 127.17528 355.93276 -395.55682 0 630400 -395.55759 -395.55759 -3.1906811 4.5334082 -8.1648179 -5.9406337 -395.55759 0 630500 -395.55761 -395.55761 -2.666003 -3.2379598 -0.78358237 -3.976467 -395.55761 0 630600 -395.55761 -395.55761 -2.0401932 -0.41105462 -3.4191176 -2.2904074 -395.55761 0 630700 -395.55761 -395.55761 0.19694429 0.30677163 0.19138535 0.092675901 -395.55761 0 630800 -395.55761 -395.55761 0.027687156 0.071293963 0.038154269 -0.026386763 -395.55761 0 630900 -395.55761 -395.55761 0.023243053 -0.046664559 0.082496757 0.033896962 -395.55761 0 631000 -395.55761 -395.55761 0.01050747 0.0094751297 0.014209383 0.0078378975 -395.55761 0 631100 -395.55761 -395.55761 -3.358829e-07 1.8147062e-05 2.6795641e-06 -2.1834275e-05 -395.55761 0 631200 -395.55761 -395.55761 -6.3782355e-08 -1.8933364e-07 4.5366951e-09 -6.5501243e-09 -395.55761 0 631209 -395.55761 -395.55761 5.8698023e-09 8.535559e-08 -1.287426e-07 6.0996421e-08 -395.55761 0 Loop time of 1.10868 on 1 procs for 896 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.556820005 -395.557608765 -395.557608765 Force two-norm initial, final = 0.442888 1.45999e-10 Force max component initial, final = 0.311251 1.12583e-10 Final line search alpha, max atom move = 1 1.12583e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92535 | 0.92535 | 0.92535 | 0.0 | 83.46 Neigh | 0.022759 | 0.022759 | 0.022759 | 0.0 | 2.05 Comm | 0.024387 | 0.024387 | 0.024387 | 0.0 | 2.20 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.08 Other | | 0.1351 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631209 -395.52485 -395.52485 36.924006 -241.95526 99.263625 253.46365 -395.52485 0 631300 -395.5252 -395.5252 -0.29867735 -1.6349365 0.57424808 0.16465637 -395.5252 0 631400 -395.5252 -395.5252 0.037025147 3.0382495 1.2678844 -4.1950585 -395.5252 0 631500 -395.5252 -395.5252 0.0037303657 -0.07991025 0.077323329 0.013778018 -395.5252 0 631600 -395.5252 -395.5252 -0.00088396481 -0.0099138122 -0.015870138 0.023132056 -395.5252 0 631700 -395.5252 -395.5252 -1.9842997e-05 -5.2163444e-05 8.3460211e-05 -9.0825758e-05 -395.5252 0 631800 -395.5252 -395.5252 7.8970722e-07 -4.3175222e-06 4.4891075e-06 2.1975363e-06 -395.5252 0 631900 -395.5252 -395.5252 9.0586763e-08 2.0009753e-07 7.4434601e-08 -2.7718415e-09 -395.5252 0 631930 -395.5252 -395.5252 4.4373111e-08 4.3232797e-08 4.4952064e-08 4.4934474e-08 -395.5252 0 Loop time of 0.74536 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.524853724 -395.525200185 -395.525200185 Force two-norm initial, final = 0.321829 7.04298e-11 Force max component initial, final = 0.221678 3.93152e-11 Final line search alpha, max atom move = 1 3.93152e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63843 | 0.63843 | 0.63843 | 0.0 | 85.65 Neigh | 0.019416 | 0.019416 | 0.019416 | 0.0 | 2.60 Comm | 0.021175 | 0.021175 | 0.021175 | 0.0 | 2.84 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.10 Other | | 0.06545 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 631930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631930 -395.51596 -395.51596 39.70235 -54.120448 35.860163 137.36734 -395.51596 0 632000 -395.51604 -395.51604 3.0523999 3.7247144 0.92680606 4.5056791 -395.51604 0 632100 -395.51604 -395.51604 -0.10265392 0.089344937 -0.4710616 0.073754904 -395.51604 0 632200 -395.51604 -395.51604 -0.4688874 -0.79008369 -0.56444746 -0.052131056 -395.51604 0 632300 -395.51604 -395.51604 0.39051681 0.275324 0.43837436 0.45785206 -395.51604 0 632400 -395.51604 -395.51604 0.020913778 0.017990342 0.027486027 0.017264964 -395.51604 0 632500 -395.51604 -395.51604 0.0016601609 0.0013903492 0.0018921865 0.0016979468 -395.51604 0 632600 -395.51604 -395.51604 0.0001032817 7.199107e-05 0.00010307763 0.0001347764 -395.51604 0 632700 -395.51604 -395.51604 -5.280431e-09 6.6743053e-08 -5.349833e-08 -2.9086017e-08 -395.51604 0 632771 -395.51604 -395.51604 -1.518542e-08 -4.778769e-09 -2.6895384e-08 -1.3882107e-08 -395.51604 0 Loop time of 0.892768 on 1 procs for 841 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 = -395.515962395 -395.516041825 -395.516041825 Force two-norm initial, final = 0.134272 2.79618e-11 Force max component initial, final = 0.120153 2.3526e-11 Final line search alpha, max atom move = 1 2.3526e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78093 | 0.78093 | 0.78093 | 0.0 | 87.47 Neigh | 0.0095623 | 0.0095623 | 0.0095623 | 0.0 | 1.07 Comm | 0.023932 | 0.023932 | 0.023932 | 0.0 | 2.68 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.10 Other | | 0.07729 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 632771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632771 -395.53081 -395.53081 31.373816 141.9585 -40.110395 -7.7266534 -395.53081 0 632800 -395.53085 -395.53085 -0.44648617 2.5205583 0.042079715 -3.9020965 -395.53085 0 632900 -395.53085 -395.53085 1.2808374 0.56743682 1.7734516 1.5016239 -395.53085 0 633000 -395.53085 -395.53085 0.92550417 0.067079105 1.2417501 1.4676833 -395.53085 0 633100 -395.53085 -395.53085 1.3944219 0.56349638 1.3160853 2.303684 -395.53085 0 633200 -395.53085 -395.53085 -0.06118974 -0.84350826 0.66620519 -0.0062661454 -395.53085 0 633300 -395.53085 -395.53085 -0.024592138 -0.031319237 -0.021924768 -0.02053241 -395.53085 0 633400 -395.53085 -395.53085 -1.930233e-05 5.0550709e-05 2.2353265e-05 -0.00013081096 -395.53085 0 633500 -395.53085 -395.53085 -4.8386776e-08 -2.6770441e-08 2.8611558e-07 -4.0450546e-07 -395.53085 0 633600 -395.53085 -395.53085 7.759146e-08 -2.3157925e-07 6.3347285e-07 -1.6911921e-07 -395.53085 0 633700 -395.53085 -395.53085 -1.3777525e-08 -1.0192144e-08 -3.1503079e-08 3.6264937e-10 -395.53085 0 633738 -395.53085 -395.53085 -2.4244722e-08 -1.8509952e-08 8.066073e-09 -6.2290286e-08 -395.53085 0 Loop time of 0.919838 on 1 procs for 967 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.530812961 -395.530854111 -395.530854111 Force two-norm initial, final = 0.130671 5.83861e-11 Force max component initial, final = 0.124177 5.44894e-11 Final line search alpha, max atom move = 1 5.44894e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81264 | 0.81264 | 0.81264 | 0.0 | 88.35 Neigh | 0.0040159 | 0.0040159 | 0.0040159 | 0.0 | 0.44 Comm | 0.024404 | 0.024404 | 0.024404 | 0.0 | 2.65 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.10 Other | | 0.07766 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 633738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633738 -395.56853 -395.56853 4.3298921 277.21461 -88.419912 -175.80502 -395.56853 0 633800 -395.56883 -395.56883 2.8140942 1.7326755 5.9193373 0.79026996 -395.56883 0 633900 -395.56885 -395.56885 0.55979706 1.2081428 0.15906978 0.31217857 -395.56885 0 634000 -395.56885 -395.56885 0.074126603 0.095662554 -0.0036447449 0.130362 -395.56885 0 634100 -395.56885 -395.56885 0.0023934456 0.020805288 0.03885467 -0.052479621 -395.56885 0 634200 -395.56885 -395.56885 -1.6372691e-06 -4.4536873e-06 4.1410531e-07 -8.7222529e-07 -395.56885 0 634300 -395.56885 -395.56885 -9.8562482e-07 -1.5480542e-06 -3.6388243e-07 -1.0449378e-06 -395.56885 0 634338 -395.56885 -395.56885 6.8666874e-08 9.1369448e-08 1.2711403e-08 1.0191977e-07 -395.56885 0 Loop time of 0.59802 on 1 procs for 600 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.568532576 -395.568847167 -395.568847167 Force two-norm initial, final = 0.301571 1.20522e-10 Force max component initial, final = 0.242492 8.91604e-11 Final line search alpha, max atom move = 1 8.91604e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51249 | 0.51249 | 0.51249 | 0.0 | 85.70 Neigh | 0.017074 | 0.017074 | 0.017074 | 0.0 | 2.86 Comm | 0.016772 | 0.016772 | 0.016772 | 0.0 | 2.80 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.10 Other | | 0.05097 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 634338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634338 -395.62845 -395.62845 -72.793145 262.4647 -102.90844 -377.93569 -395.62845 0 634400 -395.62945 -395.62945 -10.089154 -12.348026 -15.622149 -2.2972875 -395.62945 0 634500 -395.62949 -395.62949 -5.1870803 -4.4373899 -5.3529327 -5.7709183 -395.62949 0 634600 -395.62949 -395.62949 -2.2980867 -0.99717653 -2.4472974 -3.4497863 -395.62949 0 634700 -395.62949 -395.62949 0.0158657 -0.51263769 0.051929669 0.50830512 -395.62949 0 634800 -395.62949 -395.62949 -0.00027976816 -0.00098424128 -0.0040684241 0.0042133609 -395.62949 0 634900 -395.62949 -395.62949 -4.0032562e-07 3.0909652e-06 -2.188754e-05 1.7595598e-05 -395.62949 0 635000 -395.62949 -395.62949 -4.6959255e-07 -6.6522143e-07 -2.7034808e-07 -4.7320812e-07 -395.62949 0 635100 -395.62949 -395.62949 -2.8252806e-08 4.3669183e-08 -8.2371889e-08 -4.6055713e-08 -395.62949 0 635200 -395.62949 -395.62949 1.6982994e-09 2.3720764e-09 4.1213608e-09 -1.3985391e-09 -395.62949 0 635218 -395.62949 -395.62949 8.6603207e-09 4.0792654e-09 5.9238264e-09 1.597787e-08 -395.62949 0 Loop time of 0.985691 on 1 procs for 880 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 = -395.628454836 -395.629493348 -395.629493348 Force two-norm initial, final = 0.42238 1.5511e-11 Force max component initial, final = 0.330575 1.39767e-11 Final line search alpha, max atom move = 1 1.39767e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84289 | 0.84289 | 0.84289 | 0.0 | 85.51 Neigh | 0.046939 | 0.046939 | 0.046939 | 0.0 | 4.76 Comm | 0.024053 | 0.024053 | 0.024053 | 0.0 | 2.44 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.08 Other | | 0.0708 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635218 -395.71221 -395.71221 -179.3915 140.87445 -93.436906 -585.61203 -395.71221 0 635300 -395.71435 -395.71435 -21.368593 -100.10323 -5.370393 41.367843 -395.71435 0 635400 -395.71443 -395.71443 8.5512262 14.93314 18.823245 -8.1027058 -395.71443 0 635500 -395.71443 -395.71443 -0.23939603 0.42484857 -0.52728974 -0.61574691 -395.71443 0 635600 -395.71443 -395.71443 -0.01278632 -0.088190133 -0.059287872 0.10911905 -395.71443 0 635700 -395.71443 -395.71443 -6.8268295e-05 -0.00010237579 -5.1068106e-05 -5.1360992e-05 -395.71443 0 635800 -395.71443 -395.71443 -1.4778534e-07 1.6321313e-07 -3.7764957e-07 -2.2891959e-07 -395.71443 0 635900 -395.71443 -395.71443 3.6441412e-08 2.6484106e-08 7.0888163e-08 1.1951969e-08 -395.71443 0 635930 -395.71443 -395.71443 -5.8294162e-09 -1.1222665e-08 -1.2904786e-09 -4.9751051e-09 -395.71443 0 Loop time of 0.735864 on 1 procs for 712 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 = -395.712209208 -395.714426453 -395.714426453 Force two-norm initial, final = 0.55052 1.09468e-11 Force max component initial, final = 0.512134 9.81048e-12 Final line search alpha, max atom move = 1 9.81048e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61552 | 0.61552 | 0.61552 | 0.0 | 83.65 Neigh | 0.036813 | 0.036813 | 0.036813 | 0.0 | 5.00 Comm | 0.021295 | 0.021295 | 0.021295 | 0.0 | 2.89 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.09 Other | | 0.06143 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635930 -395.82049 -395.82049 -210.98065 141.38745 -65.887804 -708.44161 -395.82049 0 636000 -395.82353 -395.82353 5.124651 5.825303 11.508971 -1.960321 -395.82353 0 636100 -395.82356 -395.82356 -2.2988745 -1.8819754 -5.0780361 0.063387964 -395.82356 0 636200 -395.82356 -395.82356 -2.4744949 -3.1979071 -5.1468854 0.92130771 -395.82356 0 636300 -395.82357 -395.82357 -1.6291309 2.7182199 -9.4814311 1.8758184 -395.82357 0 636400 -395.82357 -395.82357 0.27692816 0.28747505 0.4273067 0.11600273 -395.82357 0 636493 -395.82357 -395.82357 -0.21649804 -0.20869157 -0.27574487 -0.16505767 -395.82357 0 Loop time of 0.558788 on 1 procs for 563 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.820485623 -395.823569209 -395.823569209 Force two-norm initial, final = 0.656627 0.000361314 Force max component initial, final = 0.619365 0.000241008 Final line search alpha, max atom move = 1 0.000241008 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4697 | 0.4697 | 0.4697 | 0.0 | 84.06 Neigh | 0.026813 | 0.026813 | 0.026813 | 0.0 | 4.80 Comm | 0.016029 | 0.016029 | 0.016029 | 0.0 | 2.87 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.10 Other | | 0.04561 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636493 -395.94879 -395.94879 -179.1856 236.79503 -25.390067 -748.96176 -395.94879 0 636500 -395.95117 -395.95117 195.22233 139.72042 151.03196 294.91462 -395.95117 0 636600 -395.95218 -395.95218 -0.84892699 2.2520264 1.5850109 -6.3838183 -395.95218 0 636700 -395.95219 -395.95219 -0.3481723 0.24959102 0.031116863 -1.3252248 -395.95219 0 636800 -395.95219 -395.95219 0.11148036 -0.043964543 0.67226884 -0.29386323 -395.95219 0 636900 -395.95219 -395.95219 0.41958469 0.4330922 0.25709478 0.56856708 -395.95219 0 637000 -395.95219 -395.95219 -0.0016168724 -0.001283809 -0.0012177764 -0.0023490318 -395.95219 0 637100 -395.95219 -395.95219 -3.5321446e-06 -2.5222726e-05 1.0435101e-05 4.191192e-06 -395.95219 0 637200 -395.95219 -395.95219 -6.5178415e-09 -1.355294e-07 -1.259212e-07 2.4189707e-07 -395.95219 0 637279 -395.95219 -395.95219 1.0655004e-08 5.8657955e-09 1.5731213e-08 1.0368004e-08 -395.95219 0 Loop time of 0.789644 on 1 procs for 786 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.948787065 -395.952189874 -395.952189874 Force two-norm initial, final = 0.712236 1.90607e-11 Force max component initial, final = 0.654581 1.3746e-11 Final line search alpha, max atom move = 1 1.3746e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67103 | 0.67103 | 0.67103 | 0.0 | 84.98 Neigh | 0.02986 | 0.02986 | 0.02986 | 0.0 | 3.78 Comm | 0.022283 | 0.022283 | 0.022283 | 0.0 | 2.82 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.09 Other | | 0.06556 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 59 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 : 637279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637279 -396.08914 -396.08914 -123.40523 349.50031 23.289165 -743.00516 -396.08914 0 637300 -396.09221 -396.09221 -107.77758 -30.928508 -162.08217 -130.32207 -396.09221 0 637400 -396.09254 -396.09254 -0.027086265 -2.0534267 2.3751605 -0.40299259 -396.09254 0 637500 -396.09254 -396.09254 1.0119013 0.41887329 1.122564 1.4942667 -396.09254 0 637600 -396.09254 -396.09254 0.25217831 -0.26890631 0.54182749 0.48361373 -396.09254 0 637700 -396.09254 -396.09254 -0.095950117 -0.040322291 -0.41066275 0.1631347 -396.09254 0 637800 -396.09254 -396.09254 -0.013914477 -0.01630955 -0.0069740689 -0.018459813 -396.09254 0 637900 -396.09254 -396.09254 2.2871351e-05 5.262161e-05 2.729495e-05 -1.1302506e-05 -396.09254 0 638000 -396.09254 -396.09254 3.6473012e-06 -1.6092383e-05 1.6987533e-05 1.0046753e-05 -396.09254 0 638100 -396.09254 -396.09254 6.6116404e-08 1.857703e-09 1.8506565e-07 1.1425861e-08 -396.09254 0 638200 -396.09254 -396.09254 6.2664314e-09 1.3872167e-08 1.5204775e-09 3.4066496e-09 -396.09254 0 638210 -396.09254 -396.09254 7.9627825e-10 1.1659544e-09 7.1908242e-10 5.0379793e-10 -396.09254 0 Loop time of 1.03209 on 1 procs for 931 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 = -396.08913713 -396.092542849 -396.092542849 Force two-norm initial, final = 0.744283 2.63765e-12 Force max component initial, final = 0.649205 1.01829e-12 Final line search alpha, max atom move = 1 1.01829e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88076 | 0.88076 | 0.88076 | 0.0 | 85.34 Neigh | 0.029906 | 0.029906 | 0.029906 | 0.0 | 2.90 Comm | 0.026708 | 0.026708 | 0.026708 | 0.0 | 2.59 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.09 Other | | 0.09356 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638210 -396.23292 -396.23292 -83.679183 414.98952 69.72031 -735.74737 -396.23292 0 638300 -396.2363 -396.2363 -2.6989459 -7.8662068 -1.1706739 0.94004292 -396.2363 0 638400 -396.23631 -396.23631 0.86341148 0.76221228 -0.24928388 2.077306 -396.23631 0 638500 -396.23631 -396.23631 0.20700195 0.43811487 -0.22874106 0.41163204 -396.23631 0 638600 -396.23631 -396.23631 -0.0020022807 0.089373417 -0.14523022 0.049849959 -396.23631 0 638700 -396.23631 -396.23631 -1.6128939e-05 -1.6451318e-05 -6.4894835e-06 -2.5446016e-05 -396.23631 0 638800 -396.23631 -396.23631 2.8459444e-07 3.7854646e-07 3.3883634e-07 1.3640053e-07 -396.23631 0 638900 -396.23631 -396.23631 -5.4354765e-09 -1.6213395e-08 -1.0919915e-08 1.0826881e-08 -396.23631 0 638941 -396.23631 -396.23631 -5.2462602e-09 -1.6128223e-09 -9.2625728e-09 -4.8633856e-09 -396.23631 0 Loop time of 1.32874 on 1 procs for 731 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 = -396.232917037 -396.23631169 -396.23631169 Force two-norm initial, final = 0.767374 9.61271e-12 Force max component initial, final = 0.642743 8.09111e-12 Final line search alpha, max atom move = 1 8.09111e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1162 | 1.1162 | 1.1162 | 0.0 | 84.00 Neigh | 0.042679 | 0.042679 | 0.042679 | 0.0 | 3.21 Comm | 0.02307 | 0.02307 | 0.02307 | 0.0 | 1.74 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.06 Other | | 0.1459 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 60 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 : 638941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638941 -396.3734 -396.3734 -99.738973 366.47927 98.063504 -763.75969 -396.3734 0 639000 -396.37673 -396.37673 15.62506 7.5330051 0.049279798 39.292895 -396.37673 0 639100 -396.37677 -396.37677 -1.6823477 -2.2570661 -0.5622694 -2.2277077 -396.37677 0 639200 -396.37677 -396.37677 -0.96015999 -0.60177674 -1.2813253 -0.99737789 -396.37677 0 639300 -396.37677 -396.37677 1.0388613 0.93564766 -0.74632836 2.9272645 -396.37677 0 639400 -396.37677 -396.37677 -0.075660129 0.16033874 -0.36388054 -0.023438589 -396.37677 0 639466 -396.37677 -396.37677 -0.039295685 -0.066149039 0.0090149279 -0.060752943 -396.37677 0 Loop time of 0.590762 on 1 procs for 525 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 = -396.373398459 -396.376771806 -396.376771806 Force two-norm initial, final = 0.772119 8.36134e-05 Force max component initial, final = 0.667125 5.77547e-05 Final line search alpha, max atom move = 1 5.77547e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49612 | 0.49612 | 0.49612 | 0.0 | 83.98 Neigh | 0.026051 | 0.026051 | 0.026051 | 0.0 | 4.41 Comm | 0.016957 | 0.016957 | 0.016957 | 0.0 | 2.87 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.10 Other | | 0.05094 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639466 -396.50401 -396.50401 -91.597174 264.7406 141.37929 -680.91142 -396.50401 0 639500 -396.50598 -396.50598 -169.39154 -216.94688 -260.33747 -30.890262 -396.50598 0 639600 -396.50608 -396.50608 -0.086149486 2.173072 0.63075517 -3.0622756 -396.50608 0 639700 -396.50608 -396.50608 0.47647797 0.2749322 0.60149165 0.55301007 -396.50608 0 639800 -396.50608 -396.50608 0.001778546 -0.013827576 0.023471626 -0.0043084124 -396.50608 0 639900 -396.50608 -396.50608 4.1459392e-07 2.7935527e-06 -1.4150596e-06 -1.347113e-07 -396.50608 0 639918 -396.50608 -396.50608 -6.6438533e-07 -9.5122354e-07 -6.4603942e-07 -3.9589303e-07 -396.50608 0 Loop time of 0.77419 on 1 procs for 452 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.504005791 -396.50608323 -396.50608323 Force two-norm initial, final = 0.669033 1.3093e-09 Force max component initial, final = 0.594684 8.30501e-10 Final line search alpha, max atom move = 1 8.30501e-10 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61908 | 0.61908 | 0.61908 | 0.0 | 79.96 Neigh | 0.033715 | 0.033715 | 0.033715 | 0.0 | 4.35 Comm | 0.016291 | 0.016291 | 0.016291 | 0.0 | 2.10 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.07 Other | | 0.1044 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639918 -396.61418 -396.61418 -73.683116 147.26036 199.34374 -567.65345 -396.61418 0 640000 -396.61533 -396.61533 4.8846136 2.8600893 15.134519 -3.3407677 -396.61533 0 640100 -396.61535 -396.61535 1.3326735 -0.48096963 3.5884514 0.89053878 -396.61535 0 640200 -396.61535 -396.61535 1.2240906 0.3772739 2.9432971 0.3517008 -396.61535 0 640300 -396.61535 -396.61535 0.12551768 -0.27718517 0.014468658 0.63926954 -396.61535 0 640400 -396.61535 -396.61535 0.00063761238 0.0035460743 0.0014478717 -0.0030811088 -396.61535 0 640500 -396.61535 -396.61535 0.0001056193 -0.00068968928 -4.3758872e-05 0.0010503061 -396.61535 0 640530 -396.61535 -396.61535 -3.9887627e-05 -4.0522488e-07 1.1588842e-05 -0.0001308465 -396.61535 0 Loop time of 1.4199 on 1 procs for 612 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.614176836 -396.615350536 -396.615350536 Force two-norm initial, final = 0.551876 1.98494e-07 Force max component initial, final = 0.495725 1.14295e-07 Final line search alpha, max atom move = 1 1.14295e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1445 | 1.1445 | 1.1445 | 0.0 | 80.60 Neigh | 0.10866 | 0.10866 | 0.10866 | 0.0 | 7.65 Comm | 0.021092 | 0.021092 | 0.021092 | 0.0 | 1.49 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.05 Other | | 0.1449 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640530 -396.69951 -396.69951 -88.812581 -7.8398589 238.87162 -497.4695 -396.69951 0 640600 -396.70037 -396.70037 -28.836341 -24.670762 -29.449254 -32.389007 -396.70037 0 640700 -396.70042 -396.70042 4.5411888 4.6475347 6.4102323 2.5657995 -396.70042 0 640800 -396.70042 -396.70042 -0.41756619 0.71455921 -1.5441588 -0.42309893 -396.70042 0 640900 -396.70042 -396.70042 -0.24989927 -0.62594506 -0.82917376 0.70542102 -396.70042 0 641000 -396.70042 -396.70042 0.017252889 0.045284817 -0.033602644 0.040076495 -396.70042 0 641100 -396.70042 -396.70042 0.00049677741 -5.2610297e-05 0.00079767739 0.00074526514 -396.70042 0 641200 -396.70042 -396.70042 4.2403826e-07 5.186792e-06 4.3965605e-07 -4.3543333e-06 -396.70042 0 641300 -396.70042 -396.70042 2.0745873e-09 -8.9891038e-10 5.8793433e-09 1.2433291e-09 -396.70042 0 641400 -396.70042 -396.70042 -1.8354864e-08 -1.1567956e-08 -2.0982557e-08 -2.251408e-08 -396.70042 0 641485 -396.70042 -396.70042 -5.0387202e-10 -1.1226445e-09 -1.4065433e-09 1.0175717e-09 -396.70042 0 Loop time of 1.57043 on 1 procs for 955 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 = -396.699510279 -396.700421504 -396.700421504 Force two-norm initial, final = 0.490065 2.11829e-12 Force max component initial, final = 0.434404 1.22792e-12 Final line search alpha, max atom move = 1 1.22792e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3188 | 1.3188 | 1.3188 | 0.0 | 83.98 Neigh | 0.086165 | 0.086165 | 0.086165 | 0.0 | 5.49 Comm | 0.03251 | 0.03251 | 0.03251 | 0.0 | 2.07 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.02 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.07 Other | | 0.1316 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 102 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641485 -396.76012 -396.76012 -111.48086 -165.18261 258.79337 -428.05335 -396.76012 0 641500 -396.76072 -396.76072 0.79174825 -26.420819 37.563952 -8.7678892 -396.76072 0 641600 -396.76089 -396.76089 5.7090707 10.129618 6.8861853 0.11140906 -396.76089 0 641700 -396.76089 -396.76089 0.79540518 2.132026 1.7189916 -1.464802 -396.76089 0 641800 -396.76089 -396.76089 1.5463352 0.75305507 1.1415614 2.7443891 -396.76089 0 641900 -396.76089 -396.76089 -0.060092222 -0.26179475 0.066544921 0.014973162 -396.76089 0 642000 -396.76089 -396.76089 0.0022720537 0.00035293774 0.0010708211 0.0053924022 -396.76089 0 642100 -396.76089 -396.76089 1.3243964e-05 2.4143749e-05 7.9888455e-07 1.4789259e-05 -396.76089 0 642200 -396.76089 -396.76089 -1.7965962e-07 6.1724209e-07 -1.2820602e-06 1.2583927e-07 -396.76089 0 642300 -396.76089 -396.76089 -2.2807652e-08 3.7221102e-10 -1.5796743e-08 -5.2998425e-08 -396.76089 0 642353 -396.76089 -396.76089 4.1012847e-09 4.4736311e-09 6.0807772e-09 1.7494459e-09 -396.76089 0 Loop time of 0.986462 on 1 procs for 868 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.760116769 -396.760890181 -396.760890181 Force two-norm initial, final = 0.466616 7.9983e-12 Force max component initial, final = 0.373755 5.3077e-12 Final line search alpha, max atom move = 1 5.3077e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84103 | 0.84103 | 0.84103 | 0.0 | 85.26 Neigh | 0.033566 | 0.033566 | 0.033566 | 0.0 | 3.40 Comm | 0.027345 | 0.027345 | 0.027345 | 0.0 | 2.77 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.09 Other | | 0.0834 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642353 -396.7974 -396.7974 -130.47221 -312.36247 250.20545 -329.25962 -396.7974 0 642400 -396.79792 -396.79792 -26.046113 -18.65695 -13.898218 -45.58317 -396.79792 0 642500 -396.79795 -396.79795 -0.88887342 -2.0128516 -2.5454684 1.8916998 -396.79795 0 642600 -396.79795 -396.79795 0.62775833 0.34090859 0.50755638 1.03481 -396.79795 0 642700 -396.79795 -396.79795 -0.027355267 -0.025051993 0.34040983 -0.39742364 -396.79795 0 642800 -396.79795 -396.79795 -0.18690676 -0.097996022 -0.25285642 -0.20986784 -396.79795 0 642900 -396.79795 -396.79795 -0.00079493978 -0.000861374 -0.00083798071 -0.00068546463 -396.79795 0 643000 -396.79795 -396.79795 -0.00025316175 -0.00029706927 -0.00013612015 -0.00032629583 -396.79795 0 643100 -396.79795 -396.79795 6.2779532e-06 5.2159712e-06 4.6071548e-06 9.0107338e-06 -396.79795 0 643191 -396.79795 -396.79795 5.664992e-11 7.2005337e-10 7.2428091e-09 -7.7929127e-09 -396.79795 0 Loop time of 0.969787 on 1 procs for 838 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.797396616 -396.797947479 -396.797947479 Force two-norm initial, final = 0.45726 1.115e-11 Force max component initial, final = 0.287462 6.80405e-12 Final line search alpha, max atom move = 1 6.80405e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8264 | 0.8264 | 0.8264 | 0.0 | 85.21 Neigh | 0.021581 | 0.021581 | 0.021581 | 0.0 | 2.23 Comm | 0.026027 | 0.026027 | 0.026027 | 0.0 | 2.68 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.10 Other | | 0.09463 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643191 -396.81288 -396.81288 -145.61215 -435.8173 213.74953 -214.76867 -396.81288 0 643200 -396.81312 -396.81312 26.527615 49.87243 66.513448 -36.803033 -396.81312 0 643300 -396.81321 -396.81321 2.4156801 3.5232382 -2.9424805 6.6662825 -396.81321 0 643400 -396.81321 -396.81321 2.4763949 2.1763869 0.46927997 4.7835178 -396.81321 0 643500 -396.81321 -396.81321 -0.13686928 -0.3445652 0.25922928 -0.32527191 -396.81321 0 643600 -396.81321 -396.81321 -0.086886905 0.064240788 -0.36241604 0.037514537 -396.81321 0 643700 -396.81321 -396.81321 0.021576496 0.023523576 0.018777958 0.022427953 -396.81321 0 643783 -396.81321 -396.81321 -0.00010926867 0.00024066475 -0.00074699126 0.00017852052 -396.81321 0 Loop time of 1.11514 on 1 procs for 592 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.812882658 -396.813211177 -396.813211177 Force two-norm initial, final = 0.466335 2.21331e-06 Force max component initial, final = 0.380446 6.51855e-07 Final line search alpha, max atom move = 1 6.51855e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96812 | 0.96812 | 0.96812 | 0.0 | 86.82 Neigh | 0.029698 | 0.029698 | 0.029698 | 0.0 | 2.66 Comm | 0.034783 | 0.034783 | 0.034783 | 0.0 | 3.12 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.06 Other | | 0.08176 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643783 -396.80701 -396.80701 -125.11706 -484.86919 206.80528 -97.287275 -396.80701 0 643800 -396.80718 -396.80718 5.733169 -14.032162 11.098529 20.13314 -396.80718 0 643900 -396.80719 -396.80719 0.081182688 0.070575179 0.82038574 -0.64741286 -396.80719 0 644000 -396.80719 -396.80719 1.1789689 1.3272395 0.59295795 1.6167093 -396.80719 0 644100 -396.80719 -396.80719 0.010655418 -0.23904598 -0.18093456 0.45194679 -396.80719 0 644200 -396.80719 -396.80719 -0.017320563 -0.039235828 0.0059760915 -0.018701953 -396.80719 0 644300 -396.80719 -396.80719 -0.025465886 -0.066438139 -0.011555891 0.0015963733 -396.80719 0 644400 -396.80719 -396.80719 -0.010554326 -0.0016718542 -0.017643598 -0.012347524 -396.80719 0 644500 -396.80719 -396.80719 -0.00010676812 -0.00011639244 -9.9645741e-05 -0.00010426617 -396.80719 0 644600 -396.80719 -396.80719 -1.4073059e-07 -3.7733219e-07 1.7529841e-08 -6.2389416e-08 -396.80719 0 644620 -396.80719 -396.80719 -1.6004864e-07 -3.5279416e-07 -1.2111102e-07 -6.2407484e-09 -396.80719 0 Loop time of 0.894091 on 1 procs for 837 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 = -396.807009843 -396.807194471 -396.807194471 Force two-norm initial, final = 0.469513 3.26361e-10 Force max component initial, final = 0.423216 3.08001e-10 Final line search alpha, max atom move = 1 3.08001e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78022 | 0.78022 | 0.78022 | 0.0 | 87.26 Neigh | 0.0041232 | 0.0041232 | 0.0041232 | 0.0 | 0.46 Comm | 0.021983 | 0.021983 | 0.021983 | 0.0 | 2.46 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.08 Other | | 0.08684 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 644620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644620 -396.77859 -396.77859 -59.518415 -462.56358 244.24353 39.764804 -396.77859 0 644700 -396.7787 -396.7787 -1.2189154 -1.7065415 -2.5744416 0.62423686 -396.7787 0 644800 -396.7787 -396.7787 -0.88013346 -2.0010845 -0.11058967 -0.52872617 -396.7787 0 644900 -396.7787 -396.7787 -0.61102766 -0.78687035 -1.1726766 0.12646401 -396.7787 0 645000 -396.7787 -396.7787 0.46813427 1.909486 -0.89833141 0.3932482 -396.7787 0 645100 -396.7787 -396.7787 0.060714091 0.048477043 0.087320147 0.046345081 -396.7787 0 645200 -396.7787 -396.7787 0.00012643763 0.0017028802 -0.0015674567 0.00024388932 -396.7787 0 645300 -396.7787 -396.7787 2.3946456e-05 -2.7632763e-05 7.5003256e-05 2.4468874e-05 -396.7787 0 645400 -396.7787 -396.7787 -8.6453415e-09 -1.5245063e-08 7.0574943e-09 -1.7748455e-08 -396.7787 0 645444 -396.7787 -396.7787 -1.6982299e-09 5.1247037e-09 -5.7055282e-09 -4.5138652e-09 -396.7787 0 Loop time of 0.825589 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.778586255 -396.778702011 -396.778702011 Force two-norm initial, final = 0.45834 1.12068e-11 Force max component initial, final = 0.403709 4.97821e-12 Final line search alpha, max atom move = 1 4.97821e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72533 | 0.72533 | 0.72533 | 0.0 | 87.86 Neigh | 0.0036559 | 0.0036559 | 0.0036559 | 0.0 | 0.44 Comm | 0.022361 | 0.022361 | 0.022361 | 0.0 | 2.71 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.10 Other | | 0.07327 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 645444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645444 -396.72778 -396.72778 47.305215 -376.10428 285.94872 232.0712 -396.72778 0 645500 -396.72799 -396.72799 -21.41265 -8.1668293 -34.416217 -21.654903 -396.72799 0 645600 -396.72799 -396.72799 2.7891028 2.5479911 3.8908628 1.9284543 -396.72799 0 645700 -396.72799 -396.72799 -0.26596503 -0.48107226 0.69497426 -1.0117971 -396.72799 0 645800 -396.72799 -396.72799 0.073226634 -0.053019434 0.83397678 -0.56127744 -396.72799 0 645900 -396.72799 -396.72799 0.0048045131 0.004324171 0.0064773549 0.0036120133 -396.72799 0 646000 -396.72799 -396.72799 -2.985128e-05 -3.4096513e-05 -2.996401e-05 -2.5493317e-05 -396.72799 0 646045 -396.72799 -396.72799 -3.2270153e-06 -9.1223135e-06 -7.1297926e-06 6.5710602e-06 -396.72799 0 Loop time of 0.596625 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.727784336 -396.727994503 -396.727994503 Force two-norm initial, final = 0.460709 1.16648e-08 Force max component initial, final = 0.328237 7.9639e-09 Final line search alpha, max atom move = 1 7.9639e-09 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51405 | 0.51405 | 0.51405 | 0.0 | 86.16 Neigh | 0.014046 | 0.014046 | 0.014046 | 0.0 | 2.35 Comm | 0.01674 | 0.01674 | 0.01674 | 0.0 | 2.81 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.10 Other | | 0.05111 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 646045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646045 -396.66126 -396.66126 204.05318 -219.40293 300.30346 531.25901 -396.66126 0 646100 -396.66226 -396.66226 -20.986636 -27.941951 2.7472411 -37.765199 -396.66226 0 646200 -396.66229 -396.66229 -2.8619046 -5.1835285 -2.8472676 -0.5549178 -396.66229 0 646300 -396.66229 -396.66229 -1.4266164 -1.8825259 -1.1595746 -1.2377486 -396.66229 0 646400 -396.66229 -396.66229 0.016767127 0.0064035291 0.020446001 0.023451851 -396.66229 0 646500 -396.66229 -396.66229 -0.00093956058 -0.0013659547 -0.0011429818 -0.00030974529 -396.66229 0 646581 -396.66229 -396.66229 2.405369e-06 2.1688968e-05 -3.5568624e-06 -1.0915998e-05 -396.66229 0 Loop time of 0.542769 on 1 procs for 536 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 = -396.661257116 -396.66228925 -396.66228925 Force two-norm initial, final = 0.57681 6.55123e-08 Force max component initial, final = 0.463658 1.89358e-08 Final line search alpha, max atom move = 1 1.89358e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45708 | 0.45708 | 0.45708 | 0.0 | 84.21 Neigh | 0.024238 | 0.024238 | 0.024238 | 0.0 | 4.47 Comm | 0.015599 | 0.015599 | 0.015599 | 0.0 | 2.87 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.10 Other | | 0.04522 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646581 -396.59309 -396.59309 288.38297 -132.00424 272.36067 724.79249 -396.59309 0 646600 -396.59494 -396.59494 4.47422 -181.53015 15.517556 179.43525 -396.59494 0 646700 -396.59513 -396.59513 0.84625959 6.7799882 -2.5648849 -1.6763245 -396.59513 0 646800 -396.59513 -396.59513 0.038172769 -0.12212128 -0.45128966 0.68792924 -396.59513 0 646900 -396.59513 -396.59513 9.8423657e-05 0.0011697514 -0.0018039259 0.00092944551 -396.59513 0 647000 -396.59513 -396.59513 -1.1500985e-09 -2.1133789e-08 -1.1429345e-08 2.9112838e-08 -396.59513 0 647072 -396.59513 -396.59513 -5.2742802e-09 -1.840635e-09 1.6128539e-08 -3.0110745e-08 -396.59513 0 Loop time of 0.491818 on 1 procs for 491 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.593086469 -396.595130177 -396.595130177 Force two-norm initial, final = 0.704675 2.99198e-11 Force max component initial, final = 0.632654 2.62806e-11 Final line search alpha, max atom move = 1 2.62806e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40961 | 0.40961 | 0.40961 | 0.0 | 83.28 Neigh | 0.026604 | 0.026604 | 0.026604 | 0.0 | 5.41 Comm | 0.01457 | 0.01457 | 0.01457 | 0.0 | 2.96 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.10 Other | | 0.04041 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647072 -396.5327 -396.5327 231.47002 -175.08527 226.11359 643.38175 -396.5327 0 647100 -396.53423 -396.53423 3.9657529 9.42398 4.1809059 -1.7076273 -396.53423 0 647200 -396.53432 -396.53432 0.87282383 -2.4040761 4.102836 0.91971159 -396.53432 0 647300 -396.53432 -396.53432 1.5008848 2.4338231 -0.38304473 2.451876 -396.53432 0 647400 -396.53432 -396.53432 1.0778044 0.24589671 1.6403693 1.3471473 -396.53432 0 647500 -396.53433 -396.53433 0.05387971 0.28657556 0.032399877 -0.15733631 -396.53433 0 647561 -396.53433 -396.53433 -0.0071623152 -0.014258002 -0.043971525 0.036742581 -396.53433 0 Loop time of 0.507209 on 1 procs for 489 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 = -396.53269781 -396.534325177 -396.534325177 Force two-norm initial, final = 0.63127 5.34247e-05 Force max component initial, final = 0.561709 3.83945e-05 Final line search alpha, max atom move = 1 3.83945e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42186 | 0.42186 | 0.42186 | 0.0 | 83.17 Neigh | 0.027296 | 0.027296 | 0.027296 | 0.0 | 5.38 Comm | 0.01486 | 0.01486 | 0.01486 | 0.0 | 2.93 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.09 Other | | 0.04262 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647561 -396.48192 -396.48192 116.38179 -293.13293 169.12253 473.15576 -396.48192 0 647600 -396.48275 -396.48275 7.5410898 12.370144 4.6806033 5.5725219 -396.48275 0 647700 -396.48281 -396.48281 0.033024416 -0.069056169 -1.2375109 1.4056404 -396.48281 0 647800 -396.48281 -396.48281 0.22925748 -1.4723724 0.70824126 1.4519035 -396.48281 0 647900 -396.48281 -396.48281 -0.035908547 0.66820356 -0.29690445 -0.47902475 -396.48281 0 647937 -396.48281 -396.48281 0.019673757 -0.00056859957 0.097140906 -0.037551036 -396.48281 0 Loop time of 0.38689 on 1 procs for 376 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 = -396.48191605 -396.482808871 -396.482808871 Force two-norm initial, final = 0.518385 0.000122018 Force max component initial, final = 0.413163 8.48262e-05 Final line search alpha, max atom move = 1 8.48262e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32256 | 0.32256 | 0.32256 | 0.0 | 83.37 Neigh | 0.020839 | 0.020839 | 0.020839 | 0.0 | 5.39 Comm | 0.01146 | 0.01146 | 0.01146 | 0.0 | 2.96 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.09 Other | | 0.03158 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647937 -396.44247 -396.44247 23.221086 -322.76467 103.73855 288.68938 -396.44247 0 648000 -396.44282 -396.44282 -2.0459072 2.8141318 -8.1078681 -0.84398552 -396.44282 0 648100 -396.44283 -396.44283 -1.8675049 0.60615062 -1.8875135 -4.3211518 -396.44283 0 648200 -396.44283 -396.44283 0.60435237 1.1577047 1.5834253 -0.92807287 -396.44283 0 648300 -396.44283 -396.44283 0.25868594 0.33212078 0.25606237 0.18787468 -396.44283 0 648400 -396.44283 -396.44283 -0.011619893 -0.025272666 -0.023715491 0.014128478 -396.44283 0 648500 -396.44283 -396.44283 -0.00040081584 0.0028986976 0.0025189471 -0.0066200922 -396.44283 0 648600 -396.44283 -396.44283 0.0001371455 7.0001158e-05 0.0002762784 6.5156931e-05 -396.44283 0 648700 -396.44283 -396.44283 -2.1187297e-07 -2.8777525e-07 -1.3330214e-07 -2.1454152e-07 -396.44283 0 648792 -396.44283 -396.44283 -2.6024815e-08 3.172101e-09 -4.9573863e-08 -3.1672683e-08 -396.44283 0 Loop time of 0.834608 on 1 procs for 855 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 = -396.442472359 -396.442828015 -396.442828015 Force two-norm initial, final = 0.393847 5.22938e-11 Force max component initial, final = 0.281866 4.32902e-11 Final line search alpha, max atom move = 1 4.32902e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72664 | 0.72664 | 0.72664 | 0.0 | 87.06 Neigh | 0.011151 | 0.011151 | 0.011151 | 0.0 | 1.34 Comm | 0.023086 | 0.023086 | 0.023086 | 0.0 | 2.77 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.09 Other | | 0.07277 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 648792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648792 -396.4179 -396.4179 -23.197225 -214.40749 34.615976 110.19984 -396.4179 0 648800 -396.41796 -396.41796 -4.5215787 -0.13783096 -6.6850856 -6.7418195 -396.41796 0 648900 -396.41798 -396.41798 -1.1366778 -1.011411 -1.0857945 -1.3128279 -396.41798 0 649000 -396.41798 -396.41798 -0.69686143 -1.1057485 -0.57097254 -0.41386328 -396.41798 0 649100 -396.41798 -396.41798 -0.71718548 0.31713202 -1.0933321 -1.3753564 -396.41798 0 649200 -396.41798 -396.41798 -0.14384149 0.44079378 -0.18755532 -0.68476292 -396.41798 0 649300 -396.41798 -396.41798 0.064467021 0.098758769 -0.038928942 0.13357124 -396.41798 0 649400 -396.41798 -396.41798 -0.030612161 -0.03240411 -0.019533889 -0.039898482 -396.41798 0 649500 -396.41798 -396.41798 -0.00021385601 0.0033279542 0.0015692846 -0.0055388068 -396.41798 0 649600 -396.41798 -396.41798 -7.27597e-06 -7.1623721e-06 -7.5390585e-06 -7.1264793e-06 -396.41798 0 649623 -396.41798 -396.41798 2.5312931e-09 -6.3569765e-08 2.7984765e-07 -2.0868401e-07 -396.41798 0 Loop time of 0.793246 on 1 procs for 831 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.417902176 -396.417978201 -396.417978201 Force two-norm initial, final = 0.214465 3.30318e-10 Force max component initial, final = 0.187244 2.4438e-10 Final line search alpha, max atom move = 1 2.4438e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69601 | 0.69601 | 0.69601 | 0.0 | 87.74 Neigh | 0.0048242 | 0.0048242 | 0.0048242 | 0.0 | 0.61 Comm | 0.021804 | 0.021804 | 0.021804 | 0.0 | 2.75 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.10 Other | | 0.06965 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 649623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649623 -396.41112 -396.41112 -49.432632 -51.557247 -35.440965 -61.299684 -396.41112 0 649700 -396.41114 -396.41114 -0.79256525 -0.19688835 0.26092478 -2.4417322 -396.41114 0 649800 -396.41114 -396.41114 -0.79995223 -1.5311264 1.5395131 -2.4082434 -396.41114 0 649900 -396.41115 -396.41115 -0.13918045 -0.30834418 -0.030725635 -0.078471534 -396.41115 0 650000 -396.41115 -396.41115 -0.00066195316 -0.007536962 0.0076574684 -0.0021063658 -396.41115 0 650100 -396.41115 -396.41115 -0.00084872804 -0.0008563507 -0.00091044907 -0.00077938436 -396.41115 0 650200 -396.41115 -396.41115 5.4971178e-08 8.798199e-08 1.0018395e-08 6.6913149e-08 -396.41115 0 650249 -396.41115 -396.41115 3.133692e-08 -1.2013968e-07 -2.2519704e-08 2.3667014e-07 -396.41115 0 Loop time of 0.598632 on 1 procs for 626 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 = -396.411121067 -396.411145026 -396.411145026 Force two-norm initial, final = 0.0779331 2.35824e-10 Force max component initial, final = 0.0535329 2.06679e-10 Final line search alpha, max atom move = 1 2.06679e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52357 | 0.52357 | 0.52357 | 0.0 | 87.46 Neigh | 0.005285 | 0.005285 | 0.005285 | 0.0 | 0.88 Comm | 0.01634 | 0.01634 | 0.01634 | 0.0 | 2.73 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.11 Other | | 0.05269 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650249 -396.42271 -396.42271 -69.845339 109.91507 -102.71586 -216.73523 -396.42271 0 650300 -396.42289 -396.42289 5.0271161 7.0929841 4.384198 3.6041663 -396.42289 0 650400 -396.42289 -396.42289 1.4465235 1.8503454 2.9946867 -0.50546161 -396.42289 0 650500 -396.4229 -396.4229 1.2510017 0.93998137 2.2395393 0.5734845 -396.4229 0 650600 -396.4229 -396.4229 1.436822 1.8953077 1.4329842 0.98217408 -396.4229 0 650700 -396.4229 -396.4229 0.51907455 0.81538353 -0.93958828 1.6814284 -396.4229 0 650800 -396.4229 -396.4229 0.10227354 0.25253087 -0.16652537 0.22081513 -396.4229 0 650900 -396.4229 -396.4229 0.080810598 0.22513038 -0.19038545 0.20768687 -396.4229 0 651000 -396.4229 -396.4229 0.0055687354 0.14529937 -0.1729018 0.044308638 -396.4229 0 651100 -396.4229 -396.4229 -2.1319729e-05 -2.2166237e-05 -1.7048645e-05 -2.4744305e-05 -396.4229 0 651200 -396.4229 -396.4229 6.2763681e-07 1.0672033e-06 1.0429327e-06 -2.2722555e-07 -396.4229 0 651300 -396.4229 -396.4229 1.6954994e-08 1.9387482e-08 8.1768856e-09 2.3300616e-08 -396.4229 0 651327 -396.4229 -396.4229 -4.7216339e-09 1.7040858e-09 -8.4246549e-09 -7.4443326e-09 -396.4229 0 Loop time of 1.05356 on 1 procs for 1078 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 = -396.422711127 -396.422900613 -396.422900613 Force two-norm initial, final = 0.234664 1.05329e-11 Force max component initial, final = 0.189267 7.35677e-12 Final line search alpha, max atom move = 1 7.35677e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92344 | 0.92344 | 0.92344 | 0.0 | 87.65 Neigh | 0.0093787 | 0.0093787 | 0.0093787 | 0.0 | 0.89 Comm | 0.028462 | 0.028462 | 0.028462 | 0.0 | 2.70 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.03 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.10 Other | | 0.09098 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 651327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651327 -396.45117 -396.45117 -110.17828 201.0136 -166.3525 -365.19594 -396.45117 0 651400 -396.45174 -396.45174 14.268475 16.325206 7.131408 19.34881 -396.45174 0 651500 -396.45174 -396.45174 1.4548415 2.6810185 -1.4241135 3.1076195 -396.45174 0 651600 -396.45174 -396.45174 0.15911901 0.41787091 -0.1414112 0.20089733 -396.45174 0 651700 -396.45174 -396.45174 -0.0062866641 -0.010401138 0.014571748 -0.023030603 -396.45174 0 651800 -396.45174 -396.45174 -0.0063592782 0.0052509485 -0.012398867 -0.011929916 -396.45174 0 651900 -396.45174 -396.45174 -3.4104111e-05 -9.3560144e-05 0.00014338003 -0.00015213222 -396.45174 0 652000 -396.45174 -396.45174 -5.7631068e-07 -4.2236222e-07 -4.9172246e-07 -8.1484736e-07 -396.45174 0 652100 -396.45174 -396.45174 -3.6028629e-08 -6.1329638e-08 -2.5391049e-08 -2.1365201e-08 -396.45174 0 652101 -396.45174 -396.45174 9.9212658e-09 -3.7841185e-09 1.0316243e-08 2.3231673e-08 -396.45174 0 Loop time of 0.86626 on 1 procs for 774 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 = -396.451168395 -396.451739989 -396.451739989 Force two-norm initial, final = 0.399689 3.00879e-11 Force max component initial, final = 0.318893 2.02877e-11 Final line search alpha, max atom move = 1 2.02877e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72912 | 0.72912 | 0.72912 | 0.0 | 84.17 Neigh | 0.023741 | 0.023741 | 0.023741 | 0.0 | 2.74 Comm | 0.021343 | 0.021343 | 0.021343 | 0.0 | 2.46 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.03 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.08 Other | | 0.09103 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 652101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652101 -396.49481 -396.49481 -196.56565 154.39259 -225.76757 -518.32197 -396.49481 0 652200 -396.49603 -396.49603 -2.7344172 -3.6935158 -4.4263252 -0.083410664 -396.49603 0 652300 -396.49603 -396.49603 -3.9534175 -3.0578507 -2.9267335 -5.8756683 -396.49603 0 652400 -396.49603 -396.49603 -1.5243503 -2.3853544 -1.5795226 -0.60817391 -396.49603 0 652500 -396.49603 -396.49603 0.6804901 1.7888 -0.15699132 0.40966158 -396.49603 0 652600 -396.49603 -396.49603 0.86566649 0.85755291 0.55395296 1.1854936 -396.49603 0 652700 -396.49603 -396.49603 0.039942066 0.015386243 0.088009236 0.016430719 -396.49603 0 652800 -396.49603 -396.49603 0.00032494146 0.00049816498 -0.00023850025 0.00071515965 -396.49603 0 652900 -396.49603 -396.49603 1.9691409e-07 4.4271644e-07 -6.411e-08 2.1213584e-07 -396.49603 0 653000 -396.49603 -396.49603 6.4281539e-09 1.7830498e-08 3.9032263e-09 -2.4492624e-09 -396.49603 0 653016 -396.49603 -396.49603 1.5885511e-08 2.2586577e-08 9.2530421e-09 1.5816914e-08 -396.49603 0 Loop time of 0.963013 on 1 procs for 915 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.494810814 -396.496031203 -396.496031203 Force two-norm initial, final = 0.524891 2.72877e-11 Force max component initial, final = 0.452557 1.97148e-11 Final line search alpha, max atom move = 1 1.97148e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80389 | 0.80389 | 0.80389 | 0.0 | 83.48 Neigh | 0.013061 | 0.013061 | 0.013061 | 0.0 | 1.36 Comm | 0.02476 | 0.02476 | 0.02476 | 0.0 | 2.57 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.09 Other | | 0.1202 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 653016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653016 -396.5521 -396.5521 -257.23704 126.22327 -275.37412 -622.56027 -396.5521 0 653100 -396.5539 -396.5539 13.289197 15.838423 12.351544 11.677623 -396.5539 0 653200 -396.55395 -396.55395 -0.18993635 0.10023873 -1.1601738 0.49012604 -396.55395 0 653300 -396.55395 -396.55395 -0.20503532 -0.085094391 -0.24841647 -0.2815951 -396.55395 0 653400 -396.55395 -396.55395 0.0021770994 0.002692315 0.00065358897 0.0031853941 -396.55395 0 653500 -396.55395 -396.55395 9.3716766e-09 -1.527415e-07 1.7448328e-07 6.373255e-09 -396.55395 0 653600 -396.55395 -396.55395 3.406746e-09 -6.4533024e-09 1.0229978e-08 6.4435622e-09 -396.55395 0 653689 -396.55395 -396.55395 5.7957088e-09 5.0366796e-09 1.3863355e-10 1.2211813e-08 -396.55395 0 Loop time of 0.65565 on 1 procs for 673 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 = -396.552102429 -396.553946703 -396.553946703 Force two-norm initial, final = 0.621805 1.18373e-11 Force max component initial, final = 0.543471 1.06611e-11 Final line search alpha, max atom move = 1 1.06611e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55012 | 0.55012 | 0.55012 | 0.0 | 83.90 Neigh | 0.029984 | 0.029984 | 0.029984 | 0.0 | 4.57 Comm | 0.019357 | 0.019357 | 0.019357 | 0.0 | 2.95 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.10 Other | | 0.05541 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 64 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 : 653689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653689 -396.61842 -396.61842 -240.36398 180.25673 -321.04829 -580.30038 -396.61842 0 653700 -396.61962 -396.61962 -279.44077 -362.29635 -328.89172 -147.13423 -396.61962 0 653800 -396.62001 -396.62001 -1.8086136 -2.2733275 -1.9850272 -1.167486 -396.62001 0 653900 -396.62001 -396.62001 1.1796158 1.2465774 1.6695456 0.62272432 -396.62001 0 654000 -396.62001 -396.62001 1.3336676 1.4191621 1.838294 0.7435466 -396.62001 0 654100 -396.62001 -396.62001 -0.019532 -0.02276566 -0.012202915 -0.023627425 -396.62001 0 654149 -396.62001 -396.62001 0.003880046 0.0091036595 0.0056122252 -0.0030757466 -396.62001 0 Loop time of 0.479513 on 1 procs for 460 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 = -396.618421648 -396.620012837 -396.620012837 Force two-norm initial, final = 0.616092 1.31429e-05 Force max component initial, final = 0.506462 7.94212e-06 Final line search alpha, max atom move = 1 7.94212e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40217 | 0.40217 | 0.40217 | 0.0 | 83.87 Neigh | 0.024911 | 0.024911 | 0.024911 | 0.0 | 5.19 Comm | 0.01365 | 0.01365 | 0.01365 | 0.0 | 2.85 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.10 Other | | 0.03823 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654149 -396.68051 -396.68051 -68.068081 389.05097 -340.67578 -252.57943 -396.68051 0 654200 -396.68088 -396.68088 -0.44742091 -0.62218438 0.0060952073 -0.72617354 -396.68088 0 654300 -396.68089 -396.68089 -4.1382049 -7.2639995 -0.35860114 -4.7920139 -396.68089 0 654400 -396.68089 -396.68089 -0.15572167 0.0014693313 -0.15983832 -0.30879603 -396.68089 0 654500 -396.68089 -396.68089 -0.23217719 -0.18921958 -0.053407699 -0.45390428 -396.68089 0 654600 -396.68089 -396.68089 0.0044801831 0.0020947361 -0.09185045 0.10319626 -396.68089 0 654700 -396.68089 -396.68089 6.441497e-05 0.00026852365 -0.00017365048 9.8371746e-05 -396.68089 0 654800 -396.68089 -396.68089 5.7351333e-06 3.6326306e-06 5.878706e-06 7.6940633e-06 -396.68089 0 654857 -396.68089 -396.68089 -1.0080593e-07 -8.2670371e-08 -1.2090602e-07 -9.8841402e-08 -396.68089 0 Loop time of 0.700152 on 1 procs for 708 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 = -396.680511307 -396.680887535 -396.680887535 Force two-norm initial, final = 0.505831 1.91971e-10 Force max component initial, final = 0.33948 1.05522e-10 Final line search alpha, max atom move = 1 1.05522e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60081 | 0.60081 | 0.60081 | 0.0 | 85.81 Neigh | 0.011633 | 0.011633 | 0.011633 | 0.0 | 1.66 Comm | 0.019369 | 0.019369 | 0.019369 | 0.0 | 2.77 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.10 Other | | 0.06749 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 654857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654857 -396.72351 -396.72351 71.696553 537.55051 -315.03177 -7.4290773 -396.72351 0 654900 -396.72365 -396.72365 1.8340744 2.6668972 2.9878085 -0.15248266 -396.72365 0 655000 -396.72365 -396.72365 0.98199307 3.4603104 -2.4477703 1.9334391 -396.72365 0 655100 -396.72365 -396.72365 0.48911921 1.0225723 0.43073447 0.014050865 -396.72365 0 655200 -396.72365 -396.72365 0.099885401 0.3210425 -0.0066018615 -0.014784434 -396.72365 0 655300 -396.72365 -396.72365 -0.00037866439 0.0031515918 -0.00065220176 -0.0036353832 -396.72365 0 655400 -396.72365 -396.72365 -0.00029624742 -0.00016507067 -0.00037010169 -0.00035356989 -396.72365 0 655500 -396.72365 -396.72365 -1.8586606e-07 -2.3941382e-08 -8.0681106e-07 2.7315427e-07 -396.72365 0 655545 -396.72365 -396.72365 1.4571498e-06 9.8658892e-07 1.7514083e-06 1.6334522e-06 -396.72365 0 Loop time of 0.807411 on 1 procs for 688 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.723507811 -396.723650919 -396.723650919 Force two-norm initial, final = 0.543873 2.26257e-09 Force max component initial, final = 0.469033 1.52869e-09 Final line search alpha, max atom move = 1 1.52869e-09 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72145 | 0.72145 | 0.72145 | 0.0 | 89.35 Neigh | 0.005801 | 0.005801 | 0.005801 | 0.0 | 0.72 Comm | 0.018831 | 0.018831 | 0.018831 | 0.0 | 2.33 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.08 Other | | 0.0605 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655545 -396.74385 -396.74385 142.88463 577.57201 -267.1242 118.20608 -396.74385 0 655600 -396.74407 -396.74407 6.3774777 7.3207809 8.440901 3.3707511 -396.74407 0 655700 -396.74407 -396.74407 2.8707076 1.4827986 1.1447856 5.9845387 -396.74407 0 655800 -396.74407 -396.74407 1.5731529 1.3338836 0.7453152 2.6402599 -396.74407 0 655900 -396.74407 -396.74407 0.0040464476 0.07501126 -0.01287835 -0.049993567 -396.74407 0 656000 -396.74407 -396.74407 -0.0004894401 -0.06798029 0.01531843 0.05119354 -396.74407 0 656100 -396.74407 -396.74407 -1.0730113e-05 -2.6744901e-05 -2.4298645e-05 1.8853208e-05 -396.74407 0 656200 -396.74407 -396.74407 -1.5105831e-07 -2.4875492e-07 -1.4607259e-07 -5.8347415e-08 -396.74407 0 656283 -396.74407 -396.74407 -1.5155164e-09 -1.826912e-09 -3.1989654e-09 4.7932832e-10 -396.74407 0 Loop time of 0.753416 on 1 procs for 738 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 = -396.743853574 -396.744071526 -396.744071526 Force two-norm initial, final = 0.565815 3.98041e-12 Force max component initial, final = 0.503978 2.79244e-12 Final line search alpha, max atom move = 1 2.79244e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66381 | 0.66381 | 0.66381 | 0.0 | 88.11 Neigh | 0.0041978 | 0.0041978 | 0.0041978 | 0.0 | 0.56 Comm | 0.019871 | 0.019871 | 0.019871 | 0.0 | 2.64 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.09 Other | | 0.06469 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656283 -396.74242 -396.74242 170.97742 546.1838 -239.19475 205.94321 -396.74242 0 656300 -396.74271 -396.74271 -4.3898883 -2.9609951 -2.6612008 -7.5474691 -396.74271 0 656400 -396.74275 -396.74275 3.5359958 1.7298752 5.6933206 3.1847918 -396.74275 0 656500 -396.74275 -396.74275 0.94245905 1.2912453 2.4541983 -0.91806645 -396.74275 0 656600 -396.74275 -396.74275 0.22242001 -0.41096123 0.81464136 0.26357989 -396.74275 0 656700 -396.74275 -396.74275 -0.085017866 0.32715009 -0.44177663 -0.14042706 -396.74275 0 656800 -396.74275 -396.74275 -0.011037195 -0.0075466973 -0.015717258 -0.0098476296 -396.74275 0 656900 -396.74275 -396.74275 -0.00023896625 -4.4085947e-05 -0.00032054786 -0.00035226493 -396.74275 0 657000 -396.74275 -396.74275 6.0925751e-08 6.0496246e-06 6.9624803e-06 -1.2829328e-05 -396.74275 0 657100 -396.74275 -396.74275 -6.4141035e-09 1.6765887e-08 -1.8097957e-08 -1.791024e-08 -396.74275 0 657200 -396.74275 -396.74275 -4.1946018e-09 -1.3076591e-09 7.33184e-10 -1.200933e-08 -396.74275 0 657218 -396.74275 -396.74275 -7.6854466e-10 -5.3497248e-09 -3.0995835e-09 6.1436743e-09 -396.74275 0 Loop time of 1.12604 on 1 procs for 935 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 = -396.742416211 -396.74274927 -396.74274927 Force two-norm initial, final = 0.552601 7.87412e-12 Force max component initial, final = 0.476641 5.36176e-12 Final line search alpha, max atom move = 1 5.36176e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97464 | 0.97464 | 0.97464 | 0.0 | 86.55 Neigh | 0.012438 | 0.012438 | 0.012438 | 0.0 | 1.10 Comm | 0.038642 | 0.038642 | 0.038642 | 0.0 | 3.43 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.08 Other | | 0.09914 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 657218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657218 -396.71998 -396.71998 153.8466 438.92023 -256.01129 278.63085 -396.71998 0 657300 -396.72043 -396.72043 -0.66872821 -3.5882717 0.33051663 1.2515705 -396.72043 0 657400 -396.72044 -396.72044 0.051501943 -0.17627063 0.16494398 0.16583247 -396.72044 0 657500 -396.72044 -396.72044 -0.10479913 0.077813309 -0.24469108 -0.14751961 -396.72044 0 657600 -396.72044 -396.72044 0.002433451 0.01655408 -0.044012759 0.034759033 -396.72044 0 657687 -396.72044 -396.72044 -0.00012595468 -0.0023551754 0.001208993 0.00076831844 -396.72044 0 Loop time of 0.48018 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.719976449 -396.720441356 -396.720441356 Force two-norm initial, final = 0.509307 2.41255e-06 Force max component initial, final = 0.383089 2.05537e-06 Final line search alpha, max atom move = 1 2.05537e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39638 | 0.39638 | 0.39638 | 0.0 | 82.55 Neigh | 0.027106 | 0.027106 | 0.027106 | 0.0 | 5.64 Comm | 0.014437 | 0.014437 | 0.014437 | 0.0 | 3.01 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.09 Other | | 0.04173 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657687 -396.67583 -396.67583 121.97344 286.63033 -273.91895 353.20894 -396.67583 0 657700 -396.67631 -396.67631 27.381952 33.183925 32.863149 16.098782 -396.67631 0 657800 -396.67645 -396.67645 -2.5939268 0.21591462 -3.6114914 -4.3862035 -396.67645 0 657900 -396.67645 -396.67645 -0.078593424 0.62930982 -0.62139944 -0.24369065 -396.67645 0 658000 -396.67645 -396.67645 -0.00085724634 -0.0062280746 0.0063977066 -0.0027413711 -396.67645 0 658100 -396.67645 -396.67645 -1.0611381e-06 -0.00010809185 0.00010484737 6.1061763e-08 -396.67645 0 658145 -396.67645 -396.67645 8.9903904e-08 7.9054583e-08 7.1207591e-08 1.1944954e-07 -396.67645 0 Loop time of 0.441391 on 1 procs for 458 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 = -396.675833422 -396.676449605 -396.676449605 Force two-norm initial, final = 0.469329 1.66394e-10 Force max component initial, final = 0.308324 1.04263e-10 Final line search alpha, max atom move = 1 1.04263e-10 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36813 | 0.36813 | 0.36813 | 0.0 | 83.40 Neigh | 0.021877 | 0.021877 | 0.021877 | 0.0 | 4.96 Comm | 0.01332 | 0.01332 | 0.01332 | 0.0 | 3.02 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.10 Other | | 0.03752 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658145 -396.60899 -396.60899 95.258638 132.06587 -258.3926 412.10264 -396.60899 0 658200 -396.60968 -396.60968 12.083871 17.192547 6.2053162 12.853751 -396.60968 0 658300 -396.60971 -396.60971 -2.1240994 -2.1622048 -1.2244865 -2.9856068 -396.60971 0 658400 -396.60971 -396.60971 -1.5915575 -1.6810841 -1.95303 -1.1405584 -396.60971 0 658500 -396.60971 -396.60971 -0.21309362 -0.20444001 -0.21717432 -0.21766652 -396.60971 0 658600 -396.60971 -396.60971 -0.14246238 -0.076550401 -0.1377823 -0.21305444 -396.60971 0 658700 -396.60971 -396.60971 -1.9484285e-05 -5.1113969e-05 -2.7764531e-05 2.0425645e-05 -396.60971 0 658800 -396.60971 -396.60971 -7.6912789e-07 -3.1288158e-06 -5.7912059e-07 1.4005527e-06 -396.60971 0 658900 -396.60971 -396.60971 -1.528131e-08 1.7017546e-07 1.6902234e-07 -3.8504173e-07 -396.60971 0 658920 -396.60971 -396.60971 -3.5630153e-09 -2.083958e-08 1.689699e-08 -6.7464561e-09 -396.60971 0 Loop time of 0.85471 on 1 procs for 775 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 = -396.60899361 -396.609706563 -396.609706563 Force two-norm initial, final = 0.44819 2.43411e-11 Force max component initial, final = 0.359778 1.81942e-11 Final line search alpha, max atom move = 1 1.81942e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72816 | 0.72816 | 0.72816 | 0.0 | 85.19 Neigh | 0.016713 | 0.016713 | 0.016713 | 0.0 | 1.96 Comm | 0.020886 | 0.020886 | 0.020886 | 0.0 | 2.44 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.03 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.08 Other | | 0.08801 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 658920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658920 -396.51897 -396.51897 65.002981 -30.537658 -224.16271 449.70931 -396.51897 0 659000 -396.51976 -396.51976 -2.3108155 -1.461161 1.203264 -6.6745496 -396.51976 0 659100 -396.51977 -396.51977 0.18812591 1.1016705 -1.1658779 0.62858513 -396.51977 0 659200 -396.51977 -396.51977 0.3489687 -0.33793804 0.66481732 0.72002682 -396.51977 0 659300 -396.51977 -396.51977 -0.036231158 -0.01905061 -0.032644974 -0.056997891 -396.51977 0 659400 -396.51977 -396.51977 -1.1407616e-06 1.0657753e-05 -3.8145213e-05 2.4065175e-05 -396.51977 0 659500 -396.51977 -396.51977 7.5924024e-08 6.6289589e-08 9.2148368e-08 6.9334114e-08 -396.51977 0 659563 -396.51977 -396.51977 3.0520144e-10 -3.9622424e-10 -1.6633112e-09 2.9751397e-09 -396.51977 0 Loop time of 0.608672 on 1 procs for 643 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 = -396.518974862 -396.519767439 -396.519767439 Force two-norm initial, final = 0.449715 4.16844e-12 Force max component initial, final = 0.392648 2.59718e-12 Final line search alpha, max atom move = 1 2.59718e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51642 | 0.51642 | 0.51642 | 0.0 | 84.84 Neigh | 0.021613 | 0.021613 | 0.021613 | 0.0 | 3.55 Comm | 0.017698 | 0.017698 | 0.017698 | 0.0 | 2.91 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.10 Other | | 0.05223 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 45 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 : 659563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659563 -396.40721 -396.40721 58.721871 -173.49632 -176.47966 526.14159 -396.40721 0 659600 -396.40835 -396.40835 0.38854866 -2.9420202 -1.7761022 5.8837684 -396.40835 0 659700 -396.40843 -396.40843 1.6695748 2.5935165 0.24463176 2.170576 -396.40843 0 659800 -396.40843 -396.40843 1.8741532 3.915217 0.96535098 0.74189162 -396.40843 0 659900 -396.40844 -396.40844 1.0187986 1.7711668 0.85267902 0.4325499 -396.40844 0 660000 -396.40844 -396.40844 0.18953883 -0.052935548 0.48368727 0.13786476 -396.40844 0 660100 -396.40844 -396.40844 -0.12574496 -0.15979604 -0.15597097 -0.061467871 -396.40844 0 660200 -396.40844 -396.40844 0.0038764647 0.0086700636 0.0029993716 -4.0041182e-05 -396.40844 0 660300 -396.40844 -396.40844 -6.6575837e-06 -9.5159092e-06 -1.305796e-05 2.6011178e-06 -396.40844 0 660400 -396.40844 -396.40844 -9.5765507e-09 -1.57939e-08 -9.8839339e-09 -3.0518183e-09 -396.40844 0 660453 -396.40844 -396.40844 -6.2434097e-09 -7.8727067e-09 -5.038897e-09 -5.8186255e-09 -396.40844 0 Loop time of 1.06854 on 1 procs for 890 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.407213972 -396.408436013 -396.408436013 Force two-norm initial, final = 0.522125 1.1216e-11 Force max component initial, final = 0.459413 6.87573e-12 Final line search alpha, max atom move = 1 6.87573e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92273 | 0.92273 | 0.92273 | 0.0 | 86.35 Neigh | 0.020627 | 0.020627 | 0.020627 | 0.0 | 1.93 Comm | 0.037095 | 0.037095 | 0.037095 | 0.0 | 3.47 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.013571 | 0.013571 | 0.013571 | 0.0 | 1.27 Other | | 0.07435 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 660453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660453 -396.2798 -396.2798 95.003231 -275.76479 -121.93301 682.70749 -396.2798 0 660500 -396.28234 -396.28234 11.378765 22.813005 3.3317386 7.9915507 -396.28234 0 660600 -396.28239 -396.28239 0.49361573 3.1868718 0.97750927 -2.6835339 -396.28239 0 660700 -396.2824 -396.2824 -3.6170484 -4.3110536 -4.3500117 -2.1900801 -396.2824 0 660800 -396.2824 -396.2824 -0.18662725 -0.029698319 -0.22141871 -0.30876472 -396.2824 0 660900 -396.2824 -396.2824 -9.7784785e-05 0.0011365772 -0.0013676575 -6.2274063e-05 -396.2824 0 661000 -396.2824 -396.2824 -2.4808742e-06 7.898913e-06 3.1656079e-06 -1.8507144e-05 -396.2824 0 661006 -396.2824 -396.2824 -1.1566223e-05 -2.1962919e-05 -1.845405e-06 -1.0890345e-05 -396.2824 0 Loop time of 0.545389 on 1 procs for 553 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 = -396.279802001 -396.282397083 -396.282397083 Force two-norm initial, final = 0.675124 2.62261e-08 Force max component initial, final = 0.596166 1.9186e-08 Final line search alpha, max atom move = 1 1.9186e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4582 | 0.4582 | 0.4582 | 0.0 | 84.01 Neigh | 0.023176 | 0.023176 | 0.023176 | 0.0 | 4.25 Comm | 0.016126 | 0.016126 | 0.016126 | 0.0 | 2.96 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.10 Other | | 0.04721 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661006 -396.14741 -396.14741 101.13883 -363.93159 -83.897825 751.24591 -396.14741 0 661100 -396.15095 -396.15095 0.27963376 -0.22039613 0.35483828 0.70445912 -396.15095 0 661200 -396.15096 -396.15096 -1.0278003 0.62581653 -3.0281281 -0.68108926 -396.15096 0 661300 -396.15096 -396.15096 -0.89311536 0.024002398 -0.93106236 -1.7722861 -396.15096 0 661400 -396.15096 -396.15096 -0.018913395 0.044797556 -0.13884025 0.037302508 -396.15096 0 661500 -396.15096 -396.15096 -0.053968574 -0.0079250246 -0.010358927 -0.14362177 -396.15096 0 661600 -396.15096 -396.15096 -0.0075180597 -0.0028629258 -0.026449065 0.0067578118 -396.15096 0 661700 -396.15096 -396.15096 -0.00090269879 -0.00087423633 -0.00034544897 -0.0014884111 -396.15096 0 661800 -396.15096 -396.15096 3.1650289e-08 -2.9897179e-07 -8.7694785e-07 1.2708705e-06 -396.15096 0 661900 -396.15096 -396.15096 1.82457e-08 2.7444757e-08 2.4686523e-09 2.4823691e-08 -396.15096 0 661913 -396.15096 -396.15096 -1.1344849e-08 -4.0983457e-08 8.0792627e-09 -1.1303525e-09 -396.15096 0 Loop time of 0.879895 on 1 procs for 907 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.147405041 -396.150958373 -396.150958373 Force two-norm initial, final = 0.761441 3.66968e-11 Force max component initial, final = 0.656109 3.581e-11 Final line search alpha, max atom move = 1 3.581e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75651 | 0.75651 | 0.75651 | 0.0 | 85.98 Neigh | 0.024136 | 0.024136 | 0.024136 | 0.0 | 2.74 Comm | 0.024786 | 0.024786 | 0.024786 | 0.0 | 2.82 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.09 Other | | 0.07343 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661913 -396.1096 -396.1096 24.775384 40.603339 -166.25331 199.97612 -396.1096 0 662000 -396.10986 -396.10986 -0.1616729 0.26010451 -0.082748694 -0.66237451 -396.10986 0 662100 -396.10986 -396.10986 0.27555414 0.13277283 0.38251263 0.31137695 -396.10986 0 662200 -396.10986 -396.10986 -0.12946948 -0.16199385 -0.26677165 0.040357062 -396.10986 0 662300 -396.10986 -396.10986 0.0012037103 -0.0067463706 -0.00089460595 0.011252107 -396.10986 0 662400 -396.10986 -396.10986 0.0002622423 0.00029307397 0.00041271136 8.0941556e-05 -396.10986 0 662500 -396.10986 -396.10986 2.474877e-08 2.294883e-07 1.3957482e-07 -2.9481681e-07 -396.10986 0 662600 -396.10986 -396.10986 9.4209866e-09 -3.8296663e-09 -8.2342823e-09 4.0326908e-08 -396.10986 0 662610 -396.10986 -396.10986 -9.0940884e-09 -7.996078e-09 -4.2543651e-09 -1.5031822e-08 -396.10986 0 Loop time of 0.70161 on 1 procs for 697 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.109599664 -396.109863649 -396.109863649 Force two-norm initial, final = 0.236425 1.85791e-11 Force max component initial, final = 0.174682 1.31296e-11 Final line search alpha, max atom move = 1 1.31296e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61288 | 0.61288 | 0.61288 | 0.0 | 87.35 Neigh | 0.0069165 | 0.0069165 | 0.0069165 | 0.0 | 0.99 Comm | 0.019328 | 0.019328 | 0.019328 | 0.0 | 2.75 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.10 Other | | 0.06166 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 662610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662610 -395.97029 -395.97029 82.627035 -378.1951 -63.754655 689.83086 -395.97029 0 662700 -395.97374 -395.97374 7.7684579 -7.4582716 10.273917 20.489729 -395.97374 0 662800 -395.97377 -395.97377 -0.46924165 -0.98454558 -0.39405315 -0.029126217 -395.97377 0 662900 -395.97377 -395.97377 -0.84169347 -1.1247974 -1.2275336 -0.17274943 -395.97377 0 663000 -395.97377 -395.97377 0.042772193 -0.0082353513 0.026719349 0.10983258 -395.97377 0 663100 -395.97377 -395.97377 0.0040198843 0.0033760141 0.002770509 0.00591313 -395.97377 0 663200 -395.97377 -395.97377 5.1639222e-05 4.5887827e-05 6.2934759e-05 4.609508e-05 -395.97377 0 663300 -395.97377 -395.97377 1.228871e-06 9.7413788e-07 2.4769164e-06 2.3555863e-07 -395.97377 0 663400 -395.97377 -395.97377 8.641246e-09 1.2928586e-08 -8.0170817e-09 2.1012234e-08 -395.97377 0 663410 -395.97377 -395.97377 1.3610455e-09 -1.2478558e-09 1.857441e-09 3.4735513e-09 -395.97377 0 Loop time of 0.758729 on 1 procs for 800 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 = -395.970293261 -395.973767805 -395.973767805 Force two-norm initial, final = 0.71872 5.33949e-12 Force max component initial, final = 0.602605 3.03371e-12 Final line search alpha, max atom move = 1 3.03371e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63568 | 0.63568 | 0.63568 | 0.0 | 83.78 Neigh | 0.033406 | 0.033406 | 0.033406 | 0.0 | 4.40 Comm | 0.023172 | 0.023172 | 0.023172 | 0.0 | 3.05 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.10 Other | | 0.0656 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663410 -395.84199 -395.84199 98.881335 -324.64848 -11.67885 632.97134 -395.84199 0 663500 -395.84511 -395.84511 -1.5950953 -0.66742121 -3.3786079 -0.73925671 -395.84511 0 663600 -395.84511 -395.84511 -0.58989243 -1.7668914 -0.0076877908 0.0049018781 -395.84511 0 663700 -395.84511 -395.84511 -0.688639 -0.42599084 -1.9477446 0.30781841 -395.84511 0 663793 -395.84511 -395.84511 -0.032099037 -0.03203737 -0.030600504 -0.033659238 -395.84511 0 Loop time of 0.393803 on 1 procs for 383 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 = -395.841987438 -395.845113474 -395.845113474 Force two-norm initial, final = 0.650105 5.50103e-05 Force max component initial, final = 0.553043 2.94046e-05 Final line search alpha, max atom move = 1 2.94046e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32438 | 0.32438 | 0.32438 | 0.0 | 82.37 Neigh | 0.022773 | 0.022773 | 0.022773 | 0.0 | 5.78 Comm | 0.012196 | 0.012196 | 0.012196 | 0.0 | 3.10 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.09 Other | | 0.03402 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663793 -395.7275 -395.7275 122.82026 -256.7373 34.772538 590.42553 -395.7275 0 663800 -395.72938 -395.72938 -23.380528 -55.982669 -36.079195 21.920279 -395.72938 0 663900 -395.73026 -395.73026 1.5624821 -6.3198539 9.8641085 1.1431917 -395.73026 0 664000 -395.73026 -395.73026 -0.00013981332 -1.4923247 1.8810531 -0.38914785 -395.73026 0 664100 -395.73026 -395.73026 1.4914769 0.22967471 3.6160963 0.62865985 -395.73026 0 664200 -395.73026 -395.73026 -0.0022348873 -0.012871131 -0.0023222778 0.0084887468 -395.73026 0 664300 -395.73026 -395.73026 0.00067700107 0.00044943637 0.00082563274 0.00075593411 -395.73026 0 664400 -395.73026 -395.73026 4.2228764e-08 -1.6936606e-06 4.1546693e-06 -2.3343224e-06 -395.73026 0 664500 -395.73026 -395.73026 3.6174906e-07 6.0749388e-07 7.6548069e-08 4.0120524e-07 -395.73026 0 664600 -395.73026 -395.73026 -1.430513e-09 5.9878322e-10 4.2512797e-09 -9.1416019e-09 -395.73026 0 664632 -395.73026 -395.73026 -1.1179659e-09 -2.8864684e-09 -2.3787861e-09 1.9113568e-09 -395.73026 0 Loop time of 0.813736 on 1 procs for 839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.727504045 -395.730264373 -395.730264373 Force two-norm initial, final = 0.589662 4.4211e-12 Force max component initial, final = 0.515985 2.52368e-12 Final line search alpha, max atom move = 1 2.52368e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69176 | 0.69176 | 0.69176 | 0.0 | 85.01 Neigh | 0.025722 | 0.025722 | 0.025722 | 0.0 | 3.16 Comm | 0.023929 | 0.023929 | 0.023929 | 0.0 | 2.94 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.09 Other | | 0.07139 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 57 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 : 664632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664632 -395.63245 -395.63245 134.11318 -214.11709 71.741329 544.7153 -395.63245 0 664700 -395.63469 -395.63469 6.0739402 3.2069981 4.7961247 10.218698 -395.63469 0 664800 -395.63471 -395.63471 -0.33722599 -0.27169505 1.7796814 -2.5196643 -395.63471 0 664900 -395.63471 -395.63471 -0.92820423 -1.1564626 -1.2615121 -0.36663798 -395.63471 0 665000 -395.63471 -395.63471 1.8244775 0.90627707 3.1154378 1.4517175 -395.63471 0 665100 -395.63471 -395.63471 0.00036986552 -0.010093658 -0.0057060296 0.016909284 -395.63471 0 665200 -395.63471 -395.63471 0.0016618021 0.0012326976 0.00075169767 0.0030010111 -395.63471 0 665300 -395.63471 -395.63471 7.7857149e-07 -4.1072634e-07 1.1542432e-06 1.5921976e-06 -395.63471 0 665400 -395.63471 -395.63471 6.0519009e-08 1.5101366e-07 -7.2994925e-08 1.0353829e-07 -395.63471 0 665449 -395.63471 -395.63471 7.5995843e-09 1.5272118e-08 6.3434667e-09 1.1831679e-09 -395.63471 0 Loop time of 0.999707 on 1 procs for 817 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.632451229 -395.634714234 -395.634714234 Force two-norm initial, final = 0.536883 1.72183e-11 Force max component initial, final = 0.476162 1.33559e-11 Final line search alpha, max atom move = 1 1.33559e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86383 | 0.86383 | 0.86383 | 0.0 | 86.41 Neigh | 0.027435 | 0.027435 | 0.027435 | 0.0 | 2.74 Comm | 0.023776 | 0.023776 | 0.023776 | 0.0 | 2.38 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.08 Other | | 0.08368 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665449 -395.55974 -395.55974 96.326522 -266.88191 94.991637 460.86983 -395.55974 0 665500 -395.56112 -395.56112 -17.413645 -16.376109 -12.21668 -23.648145 -395.56112 0 665600 -395.56124 -395.56124 -3.635745 8.1415585 -6.3470436 -12.70175 -395.56124 0 665700 -395.56124 -395.56124 -0.33398988 -0.11807349 -0.59505385 -0.2888423 -395.56124 0 665800 -395.56124 -395.56124 0.0019822803 0.0027099293 -0.0018700397 0.0051069512 -395.56124 0 665900 -395.56124 -395.56124 -7.5534316e-06 -9.8765231e-06 -2.2453203e-05 9.6694313e-06 -395.56124 0 666000 -395.56124 -395.56124 3.7189666e-08 -1.2890491e-08 2.9523003e-08 9.4936487e-08 -395.56124 0 Loop time of 0.678356 on 1 procs for 551 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 = -395.559738153 -395.561239558 -395.561239558 Force two-norm initial, final = 0.486702 8.80185e-11 Force max component initial, final = 0.402979 8.30045e-11 Final line search alpha, max atom move = 1 8.30045e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5465 | 0.5465 | 0.5465 | 0.0 | 80.56 Neigh | 0.04475 | 0.04475 | 0.04475 | 0.0 | 6.60 Comm | 0.019536 | 0.019536 | 0.019536 | 0.0 | 2.88 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.012785 | 0.012785 | 0.012785 | 0.0 | 1.88 Other | | 0.05465 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666000 -395.50857 -395.50857 29.295036 -351.27894 98.394261 340.76979 -395.50857 0 666100 -395.50931 -395.50931 -0.091097714 -2.0737593 2.4595879 -0.65912167 -395.50931 0 666200 -395.50931 -395.50931 -0.99289458 -1.071945 -1.2620491 -0.64468968 -395.50931 0 666300 -395.50931 -395.50931 0.084360593 0.5515463 0.62464288 -0.9231074 -395.50931 0 666400 -395.50931 -395.50931 0.027777721 0.03588993 0.079015849 -0.031572617 -395.50931 0 666500 -395.50931 -395.50931 0.00022525949 0.00018757281 -0.00061129942 0.0010995051 -395.50931 0 666600 -395.50931 -395.50931 -0.00053115619 -0.00019378613 -0.00074024722 -0.00065943522 -395.50931 0 666700 -395.50931 -395.50931 3.13149e-07 6.4914511e-07 3.8065191e-07 -9.0350007e-08 -395.50931 0 666800 -395.50931 -395.50931 -3.2159369e-08 -7.191541e-08 -5.7012013e-08 3.2449315e-08 -395.50931 0 666900 -395.50931 -395.50931 1.5088744e-08 1.077561e-08 2.1814762e-09 3.2309145e-08 -395.50931 0 666913 -395.50931 -395.50931 1.381793e-09 -1.0131216e-09 1.6130086e-09 3.545492e-09 -395.50931 0 Loop time of 1.17282 on 1 procs for 913 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.508567619 -395.509313985 -395.509313985 Force two-norm initial, final = 0.442624 4.03712e-12 Force max component initial, final = 0.307223 3.10048e-12 Final line search alpha, max atom move = 1 3.10048e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99909 | 0.99909 | 0.99909 | 0.0 | 85.19 Neigh | 0.018193 | 0.018193 | 0.018193 | 0.0 | 1.55 Comm | 0.027799 | 0.027799 | 0.027799 | 0.0 | 2.37 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.09 Other | | 0.1265 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 666913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666913 -395.4787 -395.4787 18.338033 -253.73845 76.098586 232.65396 -395.4787 0 667000 -395.479 -395.479 -2.0143015 1.1000701 -9.8192932 2.6763187 -395.479 0 667100 -395.47901 -395.47901 0.47670284 -1.7935959 2.8488126 0.37489187 -395.47901 0 667200 -395.47901 -395.47901 0.039077033 -0.38581569 1.0413355 -0.53828872 -395.47901 0 667300 -395.47901 -395.47901 0.019786169 -0.024534503 0.064548412 0.019344597 -395.47901 0 667400 -395.47901 -395.47901 -0.045224405 -0.038020638 -0.09418313 -0.0034694475 -395.47901 0 667500 -395.47901 -395.47901 0.00080883526 0.0024340632 -0.0022537422 0.0022461848 -395.47901 0 667600 -395.47901 -395.47901 1.6857013e-05 -2.5017712e-05 6.9397347e-05 6.1914029e-06 -395.47901 0 667700 -395.47901 -395.47901 3.8652948e-09 -7.2981732e-09 -5.1571026e-09 2.405116e-08 -395.47901 0 667730 -395.47901 -395.47901 -4.3796487e-08 -5.7953914e-08 -2.1565403e-08 -5.1870144e-08 -395.47901 0 Loop time of 1.00387 on 1 procs for 817 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 = -395.478701214 -395.479006629 -395.479006629 Force two-norm initial, final = 0.311202 7.16241e-11 Force max component initial, final = 0.221946 5.07058e-11 Final line search alpha, max atom move = 1 5.07058e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86249 | 0.86249 | 0.86249 | 0.0 | 85.92 Neigh | 0.034025 | 0.034025 | 0.034025 | 0.0 | 3.39 Comm | 0.026355 | 0.026355 | 0.026355 | 0.0 | 2.63 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.09 Other | | 0.07992 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667730 -395.47142 -395.47142 28.040054 -51.460878 24.995861 110.58518 -395.47142 0 667800 -395.47148 -395.47148 -2.0109067 -3.3966492 -2.8219505 0.18587952 -395.47148 0 667900 -395.47148 -395.47148 -1.8264358 -2.7236165 1.5220458 -4.2777366 -395.47148 0 668000 -395.47148 -395.47148 -1.5581022 -2.1902578 1.1776542 -3.661703 -395.47148 0 668100 -395.47148 -395.47148 0.21752047 -0.054070008 2.7535378 -2.0469064 -395.47148 0 668200 -395.47148 -395.47148 0.19630492 0.2042648 0.10693007 0.27771988 -395.47148 0 668300 -395.47148 -395.47148 0.0047012528 0.0082269406 0.0036849839 0.0021918339 -395.47148 0 668400 -395.47148 -395.47148 -8.6701883e-05 -0.00016352588 0.00016868137 -0.00026526114 -395.47148 0 668500 -395.47148 -395.47148 -6.8777419e-06 -6.8973115e-06 -6.9239465e-06 -6.8119676e-06 -395.47148 0 668600 -395.47148 -395.47148 1.3995426e-08 2.8277428e-09 2.3210262e-08 1.5948274e-08 -395.47148 0 668641 -395.47148 -395.47148 -9.5749804e-10 -4.9362665e-09 4.9903795e-09 -2.9266071e-09 -395.47148 0 Loop time of 1.03452 on 1 procs for 911 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 = -395.471424467 -395.47148326 -395.47148326 Force two-norm initial, final = 0.110124 1.67129e-11 Force max component initial, final = 0.0967382 4.36566e-12 Final line search alpha, max atom move = 1 4.36566e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90935 | 0.90935 | 0.90935 | 0.0 | 87.90 Neigh | 0.0087719 | 0.0087719 | 0.0087719 | 0.0 | 0.85 Comm | 0.026831 | 0.026831 | 0.026831 | 0.0 | 2.59 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.10 Other | | 0.08834 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 668641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668641 -395.48717 -395.48717 30.664271 159.82714 -31.320595 -36.513733 -395.48717 0 668700 -395.48722 -395.48722 -1.3581203 -3.4151003 -0.015190091 -0.64407045 -395.48722 0 668800 -395.48722 -395.48722 -1.9705737 0.14979496 -2.4894517 -3.5720644 -395.48722 0 668900 -395.48722 -395.48722 -0.79807087 -0.97837779 0.14424348 -1.5600783 -395.48722 0 669000 -395.48722 -395.48722 0.15099588 0.41725284 -0.20953423 0.24526904 -395.48722 0 669100 -395.48722 -395.48722 0.16951915 0.21818369 0.09606558 0.19430818 -395.48722 0 669200 -395.48722 -395.48722 -0.0004803565 0.0040785059 -0.0051732862 -0.00034628916 -395.48722 0 669300 -395.48722 -395.48722 -8.6399776e-05 -8.2622079e-05 -0.0003428079 0.00016623066 -395.48722 0 669400 -395.48722 -395.48722 -7.4828572e-08 -6.4024685e-06 4.6914904e-06 1.4864924e-06 -395.48722 0 669500 -395.48722 -395.48722 5.3509025e-08 1.2381537e-07 3.4767103e-08 1.944606e-09 -395.48722 0 669570 -395.48722 -395.48722 1.5496732e-09 9.5183915e-09 -2.1742884e-09 -2.6950834e-09 -395.48722 0 Loop time of 1.07661 on 1 procs for 929 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.487168293 -395.487218777 -395.487218777 Force two-norm initial, final = 0.147292 1.04441e-11 Force max component initial, final = 0.139821 8.32614e-12 Final line search alpha, max atom move = 1 8.32614e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91107 | 0.91107 | 0.91107 | 0.0 | 84.62 Neigh | 0.042967 | 0.042967 | 0.042967 | 0.0 | 3.99 Comm | 0.028177 | 0.028177 | 0.028177 | 0.0 | 2.62 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.10 Other | | 0.09317 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 669570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669570 -395.52552 -395.52552 11.005958 306.25446 -66.597151 -206.63943 -395.52552 0 669600 -395.52583 -395.52583 41.764655 75.345158 73.90665 -23.957843 -395.52583 0 669700 -395.52587 -395.52587 1.596445 3.9013148 -0.76592733 1.6539477 -395.52587 0 669800 -395.52587 -395.52587 1.9783988 0.651421 1.554654 3.7291213 -395.52587 0 669900 -395.52587 -395.52587 0.70797271 0.36805983 0.78240675 0.97345156 -395.52587 0 670000 -395.52588 -395.52588 -2.3274807 -2.8653994 -0.62136766 -3.495675 -395.52588 0 670100 -395.52588 -395.52588 -0.11050033 -0.087204374 -0.17077477 -0.073521849 -395.52588 0 670200 -395.52588 -395.52588 -0.0017722122 -0.029011606 -0.0018294056 0.025524375 -395.52588 0 670300 -395.52588 -395.52588 -2.5038566e-06 0.00019757514 -7.3763821e-05 -0.00013132289 -395.52588 0 670400 -395.52588 -395.52588 8.7690828e-08 1.6351741e-07 -1.6747572e-08 1.1630265e-07 -395.52588 0 670492 -395.52588 -395.52588 -2.9506693e-09 2.7547759e-10 -1.9088834e-09 -7.2186021e-09 -395.52588 0 Loop time of 1.01349 on 1 procs for 922 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 = -395.525519571 -395.52587507 -395.52587507 Force two-norm initial, final = 0.332114 7.02204e-12 Force max component initial, final = 0.267919 6.31564e-12 Final line search alpha, max atom move = 1 6.31564e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87447 | 0.87447 | 0.87447 | 0.0 | 86.28 Neigh | 0.01837 | 0.01837 | 0.01837 | 0.0 | 1.81 Comm | 0.02829 | 0.02829 | 0.02829 | 0.0 | 2.79 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.10 Other | | 0.09114 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 670492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670492 -395.58632 -395.58632 -65.342452 291.73771 -76.214901 -411.55016 -395.58632 0 670500 -395.587 -395.587 -11.595372 -8.3446268 6.2461054 -32.687595 -395.587 0 670600 -395.58744 -395.58744 -6.0266433 -0.1021698 -8.8619789 -9.1157811 -395.58744 0 670700 -395.58745 -395.58745 -1.0202101 4.5583969 -6.2460294 -1.3729979 -395.58745 0 670800 -395.58745 -395.58745 0.27685254 -1.3882695 -0.7454448 2.9642719 -395.58745 0 670900 -395.58745 -395.58745 0.042990358 0.10830204 0.17869435 -0.15802532 -395.58745 0 671000 -395.58745 -395.58745 -0.024357984 -0.09067267 -0.034989064 0.052587781 -395.58745 0 671080 -395.58745 -395.58745 -0.054142992 -0.04251025 -0.039561761 -0.080356966 -395.58745 0 Loop time of 1.16973 on 1 procs for 588 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.58632047 -395.587451687 -395.587451687 Force two-norm initial, final = 0.455444 0.000111197 Force max component initial, final = 0.360009 7.03006e-05 Final line search alpha, max atom move = 1 7.03006e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99042 | 0.99042 | 0.99042 | 0.0 | 84.67 Neigh | 0.04912 | 0.04912 | 0.04912 | 0.0 | 4.20 Comm | 0.018726 | 0.018726 | 0.018726 | 0.0 | 1.60 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.05 Other | | 0.1107 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671080 -395.67162 -395.67162 -174.73468 161.60645 -66.598605 -619.21187 -395.67162 0 671100 -395.67369 -395.67369 -53.837063 -64.928456 -67.355821 -29.226912 -395.67369 0 671200 -395.67399 -395.67399 11.712974 5.2688485 20.605802 9.2642718 -395.67399 0 671300 -395.67399 -395.67399 -0.18650592 -0.18268713 -0.19347582 -0.1833548 -395.67399 0 671400 -395.67399 -395.67399 0.009209498 -0.0053187695 0.024273844 0.0086734198 -395.67399 0 671500 -395.67399 -395.67399 -2.9391664e-05 -0.0011437727 0.0013798523 -0.00032425458 -395.67399 0 671600 -395.67399 -395.67399 -6.9062681e-07 -8.3766072e-07 -8.4162855e-07 -3.9259116e-07 -395.67399 0 671700 -395.67399 -395.67399 2.6693305e-09 -1.1417073e-08 1.7851373e-08 1.5736916e-09 -395.67399 0 671764 -395.67399 -395.67399 -1.5867113e-09 -4.5632872e-09 2.9633574e-09 -3.1602042e-09 -395.67399 0 Loop time of 0.967792 on 1 procs for 684 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 = -395.671624704 -395.673991813 -395.673991813 Force two-norm initial, final = 0.579437 5.71695e-12 Force max component initial, final = 0.541562 3.98932e-12 Final line search alpha, max atom move = 1 3.98932e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83789 | 0.83789 | 0.83789 | 0.0 | 86.58 Neigh | 0.033091 | 0.033091 | 0.033091 | 0.0 | 3.42 Comm | 0.020516 | 0.020516 | 0.020516 | 0.0 | 2.12 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.07 Other | | 0.07548 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671764 -395.78241 -395.78241 -210.61462 148.00879 -41.254104 -738.59854 -395.78241 0 671800 -395.78551 -395.78551 23.07653 63.486946 69.069314 -63.326669 -395.78551 0 671900 -395.78567 -395.78567 -1.6932889 -3.8967046 -0.8978639 -0.28529815 -395.78567 0 672000 -395.78567 -395.78567 -0.34065409 -0.15768615 0.27616979 -1.1404459 -395.78567 0 672100 -395.78567 -395.78567 -0.089962963 -0.022197241 -0.092750683 -0.15494096 -395.78567 0 672112 -395.78567 -395.78567 -0.087890811 0.021590455 0.014492012 -0.2997549 -395.78567 0 Loop time of 0.4191 on 1 procs for 348 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 = -395.782414838 -395.785667935 -395.785667935 Force two-norm initial, final = 0.681678 0.000265468 Force max component initial, final = 0.645777 0.000262107 Final line search alpha, max atom move = 1 0.000262107 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33402 | 0.33402 | 0.33402 | 0.0 | 79.70 Neigh | 0.036625 | 0.036625 | 0.036625 | 0.0 | 8.74 Comm | 0.012941 | 0.012941 | 0.012941 | 0.0 | 3.09 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.09 Other | | 0.03506 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672112 -395.9143 -395.9143 -184.39392 227.43148 -4.0673839 -776.54585 -395.9143 0 672200 -395.91784 -395.91784 -21.095304 -79.892604 93.019996 -76.413304 -395.91784 0 672300 -395.91788 -395.91788 -1.4709331 -0.89968768 -1.011582 -2.5015297 -395.91788 0 672400 -395.91788 -395.91788 -0.029852336 -0.35165881 -0.40587095 0.66797276 -395.91788 0 672500 -395.91788 -395.91788 0.026871531 -0.037234415 0.097823893 0.020025116 -395.91788 0 672600 -395.91788 -395.91788 0.15410104 0.14404835 0.088090525 0.23016426 -395.91788 0 672700 -395.91788 -395.91788 0.0016877731 0.0021275542 0.0017620019 0.0011737632 -395.91788 0 672800 -395.91788 -395.91788 8.6667383e-07 2.3971725e-06 7.1706172e-07 -5.142127e-07 -395.91788 0 672900 -395.91788 -395.91788 5.5461327e-08 1.1947375e-07 1.8584002e-08 2.8326222e-08 -395.91788 0 673000 -395.91788 -395.91788 -2.027278e-09 -1.8304211e-09 -2.5658829e-09 -1.68553e-09 -395.91788 0 673029 -395.91788 -395.91788 -4.03712e-10 -2.5993507e-09 4.9353446e-11 1.3388612e-09 -395.91788 0 Loop time of 1.17286 on 1 procs for 917 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.914302406 -395.917881123 -395.917881123 Force two-norm initial, final = 0.732881 2.89536e-12 Force max component initial, final = 0.678733 2.27089e-12 Final line search alpha, max atom move = 1 2.27089e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97114 | 0.97114 | 0.97114 | 0.0 | 82.80 Neigh | 0.050946 | 0.050946 | 0.050946 | 0.0 | 4.34 Comm | 0.043408 | 0.043408 | 0.043408 | 0.0 | 3.70 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.09 Other | | 0.1061 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673029 -396.05934 -396.05934 -132.48292 331.08946 41.267994 -769.80621 -396.05934 0 673100 -396.06291 -396.06291 -6.7370085 -28.260853 15.376386 -7.3265586 -396.06291 0 673200 -396.06294 -396.06294 1.2671734 1.1762316 0.95097195 1.6743166 -396.06294 0 673300 -396.06294 -396.06294 0.83372605 0.60701413 1.0870234 0.80714061 -396.06294 0 673400 -396.06294 -396.06294 0.045031946 -0.34125905 -0.22479659 0.70115148 -396.06294 0 673500 -396.06294 -396.06294 0.0053344652 0.013653116 0.044746797 -0.042396518 -396.06294 0 673600 -396.06294 -396.06294 0.00023961919 -0.0033645592 0.0025998791 0.0014835377 -396.06294 0 673700 -396.06294 -396.06294 -3.2208334e-05 -6.0854801e-05 2.1704073e-05 -5.7474276e-05 -396.06294 0 673800 -396.06294 -396.06294 2.1549194e-07 2.0500124e-07 1.4930019e-07 2.9217438e-07 -396.06294 0 673900 -396.06294 -396.06294 2.1508734e-08 3.7399522e-08 1.9296657e-08 7.8300231e-09 -396.06294 0 673940 -396.06294 -396.06294 3.3657465e-09 6.0667418e-09 -1.1551258e-09 5.1856235e-09 -396.06294 0 Loop time of 1.31072 on 1 procs for 911 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 = -396.059341796 -396.062938091 -396.062938091 Force two-norm initial, final = 0.760598 1.26308e-11 Force max component initial, final = 0.67266 5.29872e-12 Final line search alpha, max atom move = 1 5.29872e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0933 | 1.0933 | 1.0933 | 0.0 | 83.41 Neigh | 0.027108 | 0.027108 | 0.027108 | 0.0 | 2.07 Comm | 0.028783 | 0.028783 | 0.028783 | 0.0 | 2.20 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.08 Other | | 0.1603 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673940 -396.20878 -396.20878 -91.177166 402.29118 87.530952 -763.35363 -396.20878 0 674000 -396.21234 -396.21234 -5.8509473 -2.4714574 -6.2247865 -8.8565982 -396.21234 0 674100 -396.21238 -396.21238 0.36620827 0.13631834 3.4755991 -2.5132927 -396.21238 0 674200 -396.21238 -396.21238 -0.17922587 -0.27075478 -0.047288775 -0.21963406 -396.21238 0 674300 -396.21238 -396.21238 -0.018562311 -0.018200665 -0.018621829 -0.01886444 -396.21238 0 674400 -396.21238 -396.21238 2.1769863e-07 8.5730154e-07 -5.4959329e-06 5.2917273e-06 -396.21238 0 674472 -396.21238 -396.21238 -1.5593847e-09 5.7353705e-09 -8.4280814e-09 -1.985443e-09 -396.21238 0 Loop time of 0.564624 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.208781478 -396.212382578 -396.212382578 Force two-norm initial, final = 0.785809 9.36656e-12 Force max component initial, final = 0.666892 7.36241e-12 Final line search alpha, max atom move = 1 7.36241e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46336 | 0.46336 | 0.46336 | 0.0 | 82.07 Neigh | 0.036245 | 0.036245 | 0.036245 | 0.0 | 6.42 Comm | 0.017082 | 0.017082 | 0.017082 | 0.0 | 3.03 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.09 Other | | 0.04733 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674472 -396.35542 -396.35542 -106.80278 372.83736 117.83688 -811.08257 -396.35542 0 674500 -396.35906 -396.35906 -11.228684 -12.697696 3.6223852 -24.61074 -396.35906 0 674600 -396.35928 -396.35928 -0.83244932 -0.73381897 -0.55787552 -1.2056535 -396.35928 0 674700 -396.35928 -396.35928 -0.45950779 -0.56288855 -0.62806949 -0.18756534 -396.35928 0 674800 -396.35928 -396.35928 -0.32299463 -0.23788801 -0.2630314 -0.46806447 -396.35928 0 674900 -396.35928 -396.35928 -0.25874718 -0.32044885 -0.42893051 -0.026862165 -396.35928 0 675000 -396.35928 -396.35928 -0.070607275 0.15812646 0.02273492 -0.3926832 -396.35928 0 675100 -396.35928 -396.35928 -0.11758203 -0.21482309 -0.035907152 -0.10201585 -396.35928 0 675200 -396.35928 -396.35928 -0.001583811 0.0047576386 -0.0057611386 -0.0037479329 -396.35928 0 675300 -396.35928 -396.35928 -5.6519052e-05 -0.00046932435 -0.00036248019 0.00066224738 -396.35928 0 675400 -396.35928 -396.35928 -4.8839487e-05 -0.00022373339 -0.0001582619 0.00023547683 -396.35928 0 675500 -396.35928 -396.35928 -2.0119542e-08 -3.5428481e-07 4.7424864e-09 2.891837e-07 -396.35928 0 675600 -396.35928 -396.35928 6.5022365e-10 4.973071e-09 5.9628851e-09 -8.9852851e-09 -396.35928 0 675691 -396.35928 -396.35928 -3.507143e-10 1.9786657e-09 -2.7652445e-10 -2.7542841e-09 -396.35928 0 Loop time of 1.24705 on 1 procs for 1219 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.355418975 -396.359280076 -396.359280076 Force two-norm initial, final = 0.815477 3.9696e-12 Force max component initial, final = 0.708493 2.40662e-12 Final line search alpha, max atom move = 1 2.40662e-12 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0725 | 1.0725 | 1.0725 | 0.0 | 86.01 Neigh | 0.026085 | 0.026085 | 0.026085 | 0.0 | 2.09 Comm | 0.035682 | 0.035682 | 0.035682 | 0.0 | 2.86 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.02 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.09 Other | | 0.1113 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675691 -396.49417 -396.49417 -137.42008 251.79331 145.78935 -809.84291 -396.49417 0 675700 -396.49641 -396.49641 142.88738 -130.02959 363.80846 194.88327 -396.49641 0 675800 -396.49721 -396.49721 -0.56968241 -1.3578949 -1.6586503 1.3074979 -396.49721 0 675900 -396.49721 -396.49721 -0.35391567 0.072293353 -1.8360425 0.70200208 -396.49721 0 676000 -396.49721 -396.49721 -0.26369111 -0.1435686 -0.51903907 -0.12846566 -396.49721 0 676100 -396.49721 -396.49721 0.015648823 -0.11891197 0.039498981 0.12635946 -396.49721 0 676200 -396.49721 -396.49721 0.014704743 0.066465891 0.013486349 -0.035838011 -396.49721 0 676211 -396.49721 -396.49721 -0.042124332 -0.044404524 -0.029624122 -0.052344348 -396.49721 0 Loop time of 0.548845 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.494165967 -396.49721449 -396.49721449 Force two-norm initial, final = 0.775722 6.6127e-05 Force max component initial, final = 0.707313 4.57306e-05 Final line search alpha, max atom move = 1 4.57306e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46241 | 0.46241 | 0.46241 | 0.0 | 84.25 Neigh | 0.021621 | 0.021621 | 0.021621 | 0.0 | 3.94 Comm | 0.016073 | 0.016073 | 0.016073 | 0.0 | 2.93 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.09 Other | | 0.04812 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 676211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676211 -396.615 -396.615 -117.67356 128.88188 198.67129 -680.57386 -396.615 0 676300 -396.6167 -396.6167 1.1232761 -9.4880756 11.892756 0.96514778 -396.6167 0 676400 -396.61671 -396.61671 1.6419789 3.3098542 0.97696054 0.63912213 -396.61671 0 676500 -396.61671 -396.61671 0.061426998 -1.702308 -0.75628572 2.6428747 -396.61671 0 676600 -396.61671 -396.61671 0.098425979 0.11483901 0.10312223 0.077316694 -396.61671 0 676630 -396.61671 -396.61671 0.021328758 0.010594706 0.052630537 0.00076103171 -396.61671 0 Loop time of 0.464288 on 1 procs for 419 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.615003638 -396.616714866 -396.616714866 Force two-norm initial, final = 0.643854 4.77285e-05 Force max component initial, final = 0.594335 4.59516e-05 Final line search alpha, max atom move = 1 4.59516e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3648 | 0.3648 | 0.3648 | 0.0 | 78.57 Neigh | 0.047875 | 0.047875 | 0.047875 | 0.0 | 10.31 Comm | 0.014545 | 0.014545 | 0.014545 | 0.0 | 3.13 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.09 Other | | 0.03658 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676630 -396.71044 -396.71044 -129.39734 -33.177642 229.13355 -584.14792 -396.71044 0 676700 -396.71162 -396.71162 -1.2161044 -7.4084729 -2.327992 6.0881517 -396.71162 0 676800 -396.71166 -396.71166 1.5684551 2.1242515 2.1586614 0.42245236 -396.71166 0 676900 -396.71166 -396.71166 0.11090901 -0.32976503 0.21942879 0.44306326 -396.71166 0 677000 -396.71166 -396.71166 -0.057587263 -0.069372314 -0.009815211 -0.093574264 -396.71166 0 677100 -396.71166 -396.71166 0.00010697687 0.0012615115 -0.00056652654 -0.00037405433 -396.71166 0 677200 -396.71166 -396.71166 2.0124454e-06 -2.2504403e-05 1.8550444e-05 9.9912949e-06 -396.71166 0 677275 -396.71166 -396.71166 -1.7309006e-09 -5.8821027e-09 9.7838475e-10 -2.8898382e-10 -396.71166 0 Loop time of 0.674671 on 1 procs for 645 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 = -396.710435311 -396.711661909 -396.711661909 Force two-norm initial, final = 0.559002 2.66647e-11 Force max component initial, final = 0.510078 5.95207e-12 Final line search alpha, max atom move = 1 5.95207e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56337 | 0.56337 | 0.56337 | 0.0 | 83.50 Neigh | 0.034744 | 0.034744 | 0.034744 | 0.0 | 5.15 Comm | 0.019649 | 0.019649 | 0.019649 | 0.0 | 2.91 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.09 Other | | 0.05613 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677275 -396.77992 -396.77992 -165.64538 -213.34123 228.70144 -512.29634 -396.77992 0 677300 -396.78079 -396.78079 -15.680266 -34.455239 -28.646987 16.061427 -396.78079 0 677400 -396.78099 -396.78099 -9.1832122 -1.0073345 -13.575362 -12.96694 -396.78099 0 677500 -396.78099 -396.78099 -1.7382064 0.60100198 -2.8200427 -2.9955784 -396.78099 0 677600 -396.78099 -396.78099 -0.24517736 0.11344645 -0.52856691 -0.3204116 -396.78099 0 677700 -396.78099 -396.78099 -0.08975086 0.040626716 -0.13579705 -0.17408224 -396.78099 0 677800 -396.78099 -396.78099 -0.024633647 -0.025567436 -0.019760876 -0.02857263 -396.78099 0 677900 -396.78099 -396.78099 -0.014495004 -0.023607375 -0.0030932512 -0.016784384 -396.78099 0 678000 -396.78099 -396.78099 3.328212e-06 2.0746737e-05 1.856712e-05 -2.9329221e-05 -396.78099 0 678100 -396.78099 -396.78099 2.7204556e-09 6.5038502e-08 -2.7060697e-08 -2.9816438e-08 -396.78099 0 678140 -396.78099 -396.78099 2.1250179e-09 -1.0175178e-09 4.9815279e-09 2.4110436e-09 -396.78099 0 Loop time of 0.893609 on 1 procs for 865 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.779923517 -396.780990445 -396.780990445 Force two-norm initial, final = 0.532657 8.26705e-12 Force max component initial, final = 0.447287 4.34781e-12 Final line search alpha, max atom move = 1 4.34781e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76911 | 0.76911 | 0.76911 | 0.0 | 86.07 Neigh | 0.021322 | 0.021322 | 0.021322 | 0.0 | 2.39 Comm | 0.024884 | 0.024884 | 0.024884 | 0.0 | 2.78 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.09 Other | | 0.07725 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678140 -396.82569 -396.82569 -204.1607 -389.36641 200.27831 -423.39398 -396.82569 0 678200 -396.82652 -396.82652 -14.11907 -7.5460457 -20.642825 -14.16834 -396.82652 0 678300 -396.82656 -396.82656 -1.3554223 -0.64550963 -1.7888221 -1.6319351 -396.82656 0 678400 -396.82656 -396.82656 -0.53689341 -0.59180247 -0.87534163 -0.14353614 -396.82656 0 678500 -396.82656 -396.82656 0.013320137 0.34098825 0.16763192 -0.46865976 -396.82656 0 678600 -396.82656 -396.82656 -0.0049759721 0.001271981 0.00059402487 -0.016793922 -396.82656 0 678700 -396.82656 -396.82656 -2.6567241e-06 6.3582947e-05 -1.2020559e-05 -5.9532561e-05 -396.82656 0 678800 -396.82656 -396.82656 -1.9802698e-07 -1.1137235e-07 -2.5174069e-07 -2.309679e-07 -396.82656 0 678897 -396.82656 -396.82656 3.6944252e-08 2.4489947e-08 5.0246572e-08 3.6096236e-08 -396.82656 0 Loop time of 0.744774 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 = -396.825689629 -396.82655671 -396.82655671 Force two-norm initial, final = 0.538528 6.26284e-11 Force max component initial, final = 0.369611 4.38458e-11 Final line search alpha, max atom move = 1 4.38458e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63901 | 0.63901 | 0.63901 | 0.0 | 85.80 Neigh | 0.022006 | 0.022006 | 0.022006 | 0.0 | 2.95 Comm | 0.020902 | 0.020902 | 0.020902 | 0.0 | 2.81 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.09 Other | | 0.06202 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678897 -396.85004 -396.85004 -188.6466 -491.28552 195.76417 -270.41843 -396.85004 0 678900 -396.85015 -396.85015 36.608441 85.147297 -13.64972 38.327745 -396.85015 0 679000 -396.8505 -396.8505 -0.097051045 -0.85003681 -2.9222235 3.4811072 -396.8505 0 679100 -396.8505 -396.8505 3.7464166 0.068614845 -1.0292902 12.199925 -396.8505 0 679200 -396.8505 -396.8505 0.25743127 0.91823423 0.22458602 -0.37052643 -396.8505 0 679300 -396.8505 -396.8505 0.028956148 0.03991999 0.0044118905 0.042536564 -396.8505 0 679400 -396.8505 -396.8505 -9.8316766e-05 -0.0081441557 0.0016117788 0.0062374266 -396.8505 0 679500 -396.8505 -396.8505 -4.0649723e-05 -2.383994e-05 -7.7687312e-05 -2.0421918e-05 -396.8505 0 679600 -396.8505 -396.8505 -5.0713332e-07 -7.8494817e-07 -2.3022065e-07 -5.0623114e-07 -396.8505 0 679700 -396.8505 -396.8505 -8.8166917e-09 3.7603399e-09 -1.5416463e-08 -1.4793952e-08 -396.8505 0 679760 -396.8505 -396.8505 -2.0584629e-09 -2.9545204e-09 -1.2374022e-09 -1.9834661e-09 -396.8505 0 Loop time of 1.00024 on 1 procs for 863 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 = -396.850044478 -396.850503233 -396.850503233 Force two-norm initial, final = 0.522209 4.03e-12 Force max component initial, final = 0.428801 2.5791e-12 Final line search alpha, max atom move = 1 2.5791e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80247 | 0.80247 | 0.80247 | 0.0 | 80.23 Neigh | 0.097395 | 0.097395 | 0.097395 | 0.0 | 9.74 Comm | 0.0251 | 0.0251 | 0.0251 | 0.0 | 2.51 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.08 Other | | 0.07426 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679760 -396.85239 -396.85239 -98.164611 -487.54321 255.19317 -62.143799 -396.85239 0 679800 -396.85253 -396.85253 -2.4690155 -5.1139638 -1.70577 -0.58731263 -396.85253 0 679900 -396.85254 -396.85254 -0.097881069 -0.24305501 0.072139443 -0.12272764 -396.85254 0 680000 -396.85254 -396.85254 -0.038984756 0.047445618 -0.37035806 0.20595817 -396.85254 0 680100 -396.85254 -396.85254 0.40591698 0.28868664 0.39566005 0.53340425 -396.85254 0 680200 -396.85254 -396.85254 9.8270076e-05 -0.0002419358 -0.00066698368 0.0012037297 -396.85254 0 680300 -396.85254 -396.85254 1.7144927e-06 1.0257706e-05 2.9838123e-05 -3.4952351e-05 -396.85254 0 680400 -396.85254 -396.85254 2.0357491e-07 4.7149375e-07 1.365489e-08 1.255761e-07 -396.85254 0 680484 -396.85254 -396.85254 1.8811276e-09 4.2189251e-09 -3.4142077e-10 1.7658785e-09 -396.85254 0 Loop time of 0.714463 on 1 procs for 724 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.852388441 -396.852536741 -396.852536741 Force two-norm initial, final = 0.483986 4.30132e-12 Force max component initial, final = 0.425471 3.68273e-12 Final line search alpha, max atom move = 1 3.68273e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62902 | 0.62902 | 0.62902 | 0.0 | 88.04 Neigh | 0.0032239 | 0.0032239 | 0.0032239 | 0.0 | 0.45 Comm | 0.019095 | 0.019095 | 0.019095 | 0.0 | 2.67 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.10 Other | | 0.06228 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 680484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680484 -396.83092 -396.83092 -6.3116239 -432.59422 319.81831 93.841038 -396.83092 0 680500 -396.83104 -396.83104 1.8170795 1.6665073 3.4355259 0.34920514 -396.83104 0 680600 -396.83104 -396.83104 2.6334153 2.6431511 1.4555748 3.80152 -396.83104 0 680700 -396.83104 -396.83104 1.7965934 2.2431656 2.6880805 0.45853413 -396.83104 0 680800 -396.83104 -396.83104 1.3065552 0.54397324 1.5111658 1.8645266 -396.83104 0 680900 -396.83104 -396.83104 0.032502991 0.044022798 0.056126681 -0.0026405053 -396.83104 0 681000 -396.83104 -396.83104 0.034298444 0.03448936 0.034516529 0.033889442 -396.83104 0 681100 -396.83104 -396.83104 0.069998944 0.071276804 0.19888299 -0.060162966 -396.83104 0 681200 -396.83104 -396.83104 0.086181906 0.063452503 0.071110387 0.12398283 -396.83104 0 681300 -396.83104 -396.83104 0.00017830834 0.0002198215 0.00010284688 0.00021225665 -396.83104 0 681400 -396.83104 -396.83104 -2.5228474e-09 8.16037e-08 -9.000027e-08 8.280279e-10 -396.83104 0 681414 -396.83104 -396.83104 -3.9530819e-08 -1.3197745e-08 -1.5076367e-08 -9.0318344e-08 -396.83104 0 Loop time of 0.910965 on 1 procs for 930 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.830922181 -396.831042831 -396.831042831 Force two-norm initial, final = 0.476686 8.29975e-11 Force max component initial, final = 0.377492 7.88091e-11 Final line search alpha, max atom move = 1 7.88091e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80221 | 0.80221 | 0.80221 | 0.0 | 88.06 Neigh | 0.002811 | 0.002811 | 0.002811 | 0.0 | 0.31 Comm | 0.024679 | 0.024679 | 0.024679 | 0.0 | 2.71 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.09 Other | | 0.08019 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681414 -396.78581 -396.78581 92.406834 -337.01123 363.88496 250.34678 -396.78581 0 681500 -396.78604 -396.78604 12.997699 10.643541 21.464092 6.8854634 -396.78604 0 681600 -396.78605 -396.78605 -0.061628849 -0.019966712 -0.0094782252 -0.15544161 -396.78605 0 681700 -396.78605 -396.78605 -0.045244006 -0.24342331 0.026193391 0.081497899 -396.78605 0 681800 -396.78605 -396.78605 -0.0038393449 -0.0038963238 -0.0037556234 -0.0038660875 -396.78605 0 681900 -396.78605 -396.78605 -3.1128803e-07 1.9890601e-07 1.4152524e-07 -1.2742954e-06 -396.78605 0 682000 -396.78605 -396.78605 -3.2218346e-09 2.1343929e-09 -6.6961905e-09 -5.1037064e-09 -396.78605 0 682011 -396.78605 -396.78605 -1.3303262e-09 -2.1322162e-09 -3.9622105e-10 -1.4625413e-09 -396.78605 0 Loop time of 0.620507 on 1 procs for 597 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.785813931 -396.786045543 -396.786045543 Force two-norm initial, final = 0.486331 2.96505e-12 Force max component initial, final = 0.317533 1.86126e-12 Final line search alpha, max atom move = 1 1.86126e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5302 | 0.5302 | 0.5302 | 0.0 | 85.45 Neigh | 0.009917 | 0.009917 | 0.009917 | 0.0 | 1.60 Comm | 0.016661 | 0.016661 | 0.016661 | 0.0 | 2.69 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.10 Other | | 0.063 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 682011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682011 -396.72315 -396.72315 238.26805 -177.14487 374.99452 516.9545 -396.72315 0 682100 -396.72408 -396.72408 4.6641871 8.7434555 -2.9688181 8.2179241 -396.72408 0 682200 -396.72409 -396.72409 2.413908 0.027802842 1.9222535 5.2916675 -396.72409 0 682300 -396.72409 -396.72409 1.5996098 1.5504663 -1.1172492 4.3656125 -396.72409 0 682400 -396.72409 -396.72409 1.02539 2.8711546 -0.20401332 0.40902859 -396.72409 0 682500 -396.72409 -396.72409 -0.0044741607 -0.007880496 -0.010642724 0.0051007379 -396.72409 0 682600 -396.72409 -396.72409 -4.5528959e-06 -5.5719106e-06 7.942486e-06 -1.6029263e-05 -396.72409 0 682700 -396.72409 -396.72409 7.2387241e-07 -9.2726144e-07 -4.5016294e-08 3.143895e-06 -396.72409 0 682800 -396.72409 -396.72409 7.3932423e-09 1.491194e-08 1.7350123e-09 5.5327746e-09 -396.72409 0 682809 -396.72409 -396.72409 1.9572405e-07 1.5952002e-07 1.6225521e-07 2.6539693e-07 -396.72409 0 Loop time of 0.850193 on 1 procs for 798 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 = -396.723145437 -396.724088469 -396.724088469 Force two-norm initial, final = 0.588283 3.06523e-10 Force max component initial, final = 0.451129 2.31595e-10 Final line search alpha, max atom move = 1 2.31595e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.726 | 0.726 | 0.726 | 0.0 | 85.39 Neigh | 0.019283 | 0.019283 | 0.019283 | 0.0 | 2.27 Comm | 0.023364 | 0.023364 | 0.023364 | 0.0 | 2.75 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.09 Other | | 0.08059 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682809 -396.6571 -396.6571 332.95653 -79.607957 339.19253 739.28503 -396.6571 0 682900 -396.65918 -396.65918 -12.414144 -9.0437229 -0.43591337 -27.762795 -396.65918 0 683000 -396.6592 -396.6592 -0.71322737 -0.65547538 -0.90484002 -0.5793667 -396.6592 0 683100 -396.6592 -396.6592 -0.17367055 0.19627152 -0.19832661 -0.51895655 -396.6592 0 683200 -396.6592 -396.6592 0.081622237 0.1690671 -0.13038116 0.20618077 -396.6592 0 683300 -396.6592 -396.6592 -0.0038164005 -0.0058090742 -0.0024638367 -0.0031762905 -396.6592 0 683400 -396.6592 -396.6592 -0.0005246879 0.012228513 -0.00039829685 -0.01340428 -396.6592 0 683500 -396.6592 -396.6592 0.001028934 0.0031512221 -0.0013654396 0.0013010196 -396.6592 0 Loop time of 0.729973 on 1 procs for 691 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.657104499 -396.659199446 -396.659199446 Force two-norm initial, final = 0.732634 3.23483e-06 Force max component initial, final = 0.645252 2.75139e-06 Final line search alpha, max atom move = 1 2.75139e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59499 | 0.59499 | 0.59499 | 0.0 | 81.51 Neigh | 0.05301 | 0.05301 | 0.05301 | 0.0 | 7.26 Comm | 0.021955 | 0.021955 | 0.021955 | 0.0 | 3.01 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.09 Other | | 0.05923 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 105 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683500 -396.59839 -396.59839 256.57938 -168.86365 275.53407 663.06771 -396.59839 0 683600 -396.60009 -396.60009 -3.3570069 -3.433439 -3.2758729 -3.3617087 -396.60009 0 683700 -396.60009 -396.60009 -0.54163991 -0.78100618 -1.3593128 0.5153993 -396.60009 0 683800 -396.60009 -396.60009 -0.097549983 -0.42547586 -0.060333007 0.19315892 -396.60009 0 683900 -396.60009 -396.60009 0.029003105 0.1739206 0.070884914 -0.1577962 -396.60009 0 684000 -396.60009 -396.60009 -0.00036470231 0.0017977691 0.0012990978 -0.0041909739 -396.60009 0 684100 -396.60009 -396.60009 -4.2693863e-07 1.8695616e-06 -2.5734575e-06 -5.7692002e-07 -396.60009 0 684200 -396.60009 -396.60009 9.8923057e-09 1.168425e-08 8.9074044e-09 9.0852625e-09 -396.60009 0 684282 -396.60009 -396.60009 7.4613347e-10 1.3511016e-09 4.835939e-09 -3.9486402e-09 -396.60009 0 Loop time of 0.792193 on 1 procs for 782 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.598386131 -396.600094002 -396.600094002 Force two-norm initial, final = 0.660927 7.42083e-12 Force max component initial, final = 0.578864 4.22234e-12 Final line search alpha, max atom move = 1 4.22234e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67998 | 0.67998 | 0.67998 | 0.0 | 85.83 Neigh | 0.020487 | 0.020487 | 0.020487 | 0.0 | 2.59 Comm | 0.022503 | 0.022503 | 0.022503 | 0.0 | 2.84 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.10 Other | | 0.06829 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684282 -396.54844 -396.54844 124.85083 -316.16139 201.7902 488.92366 -396.54844 0 684300 -396.54925 -396.54925 -0.033742078 12.173319 -14.089322 1.8147762 -396.54925 0 684400 -396.54938 -396.54938 -0.86814885 -1.3714557 -0.66593416 -0.56705673 -396.54938 0 684500 -396.54938 -396.54938 -0.00040287152 -0.032355095 0.010502726 0.020643754 -396.54938 0 684600 -396.54938 -396.54938 7.4438915e-06 0.00012004948 -0.00057135598 0.00047363818 -396.54938 0 684700 -396.54938 -396.54938 3.7287843e-08 -2.0030441e-06 2.2701893e-06 -1.5528175e-07 -396.54938 0 684800 -396.54938 -396.54938 6.530133e-09 9.5303578e-09 -5.0277972e-08 6.0338013e-08 -396.54938 0 684838 -396.54938 -396.54938 -1.1103498e-08 -2.3308342e-09 -1.4973907e-08 -1.6005752e-08 -396.54938 0 Loop time of 0.556979 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.548441153 -396.549379107 -396.549379107 Force two-norm initial, final = 0.548446 2.1348e-11 Force max component initial, final = 0.426913 1.39738e-11 Final line search alpha, max atom move = 1 1.39738e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47372 | 0.47372 | 0.47372 | 0.0 | 85.05 Neigh | 0.019474 | 0.019474 | 0.019474 | 0.0 | 3.50 Comm | 0.015868 | 0.015868 | 0.015868 | 0.0 | 2.85 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.09 Other | | 0.04726 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 684838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684838 -396.50932 -396.50932 33.883116 -334.97752 124.57122 312.05564 -396.50932 0 684900 -396.5097 -396.5097 4.2340945 1.1110839 7.4036046 4.187595 -396.5097 0 685000 -396.50971 -396.50971 -0.96732163 -2.9557871 0.16829897 -0.11447671 -396.50971 0 685100 -396.50971 -396.50971 -0.2867856 0.73252602 0.58845819 -2.181341 -396.50971 0 685200 -396.50971 -396.50971 -0.051147074 -0.10501645 0.07134603 -0.1197708 -396.50971 0 685300 -396.50971 -396.50971 -0.0014059298 -0.0012723322 -0.007571306 0.0046258488 -396.50971 0 685400 -396.50971 -396.50971 -0.0038395103 -0.0029740245 -0.005166571 -0.0033779353 -396.50971 0 685500 -396.50971 -396.50971 -2.6552659e-05 3.5025384e-05 -4.5305437e-05 -6.9377923e-05 -396.50971 0 685600 -396.50971 -396.50971 7.0846185e-08 4.3349668e-06 -4.4971418e-06 3.7471361e-07 -396.50971 0 685683 -396.50971 -396.50971 -3.7007531e-09 -8.0781561e-09 -7.6104623e-10 -2.263057e-09 -396.50971 0 Loop time of 0.869774 on 1 procs for 845 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 = -396.509316135 -396.50971233 -396.50971233 Force two-norm initial, final = 0.419469 7.71696e-12 Force max component initial, final = 0.29252 7.05598e-12 Final line search alpha, max atom move = 1 7.05598e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74681 | 0.74681 | 0.74681 | 0.0 | 85.86 Neigh | 0.021947 | 0.021947 | 0.021947 | 0.0 | 2.52 Comm | 0.024439 | 0.024439 | 0.024439 | 0.0 | 2.81 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.10 Other | | 0.07556 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685683 -396.48516 -396.48516 -11.258693 -216.19676 45.632141 136.78854 -396.48516 0 685700 -396.48524 -396.48524 1.7025553 1.8282951 5.7289061 -2.4495352 -396.48524 0 685800 -396.48526 -396.48526 -1.2613878 -0.79810295 -1.7999113 -1.1861491 -396.48526 0 685900 -396.48526 -396.48526 -0.71149918 -1.1310532 -0.28870173 -0.71474265 -396.48526 0 686000 -396.48526 -396.48526 -0.34577503 -0.18527834 -0.50703536 -0.34501137 -396.48526 0 686100 -396.48526 -396.48526 -1.7126933 -1.6364732 -3.0493179 -0.45228883 -396.48526 0 686200 -396.48526 -396.48526 -0.0051412942 -0.017016409 0.036425022 -0.034832496 -396.48526 0 686300 -396.48526 -396.48526 0.0022113482 0.0042960205 0.0012401835 0.0010978406 -396.48526 0 686400 -396.48526 -396.48526 -1.60429e-07 -7.0948462e-06 6.9354497e-06 -3.218905e-07 -396.48526 0 686466 -396.48526 -396.48526 -9.6637818e-09 -7.9268322e-09 -8.7695326e-09 -1.229498e-08 -396.48526 0 Loop time of 0.779596 on 1 procs for 783 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 = -396.485163885 -396.485257367 -396.485257367 Force two-norm initial, final = 0.228916 2.31146e-11 Force max component initial, final = 0.1888 1.07361e-11 Final line search alpha, max atom move = 1 1.07361e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67966 | 0.67966 | 0.67966 | 0.0 | 87.18 Neigh | 0.0082026 | 0.0082026 | 0.0082026 | 0.0 | 1.05 Comm | 0.021572 | 0.021572 | 0.021572 | 0.0 | 2.77 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.10 Other | | 0.06921 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 686466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686466 -396.47905 -396.47905 -44.778934 -48.767658 -36.848868 -48.720274 -396.47905 0 686500 -396.47907 -396.47907 0.20466042 -0.092489766 -0.42200466 1.1284757 -396.47907 0 686600 -396.47907 -396.47907 -0.8106336 -2.445252 1.5416062 -1.528255 -396.47907 0 686700 -396.47907 -396.47907 -0.2137699 0.46429694 -1.3098716 0.20426498 -396.47907 0 686800 -396.47907 -396.47907 0.39561901 0.27252962 0.54419342 0.37013399 -396.47907 0 686900 -396.47907 -396.47907 -0.0039807421 0.0038673191 0.0078896574 -0.023699203 -396.47907 0 687000 -396.47907 -396.47907 -0.0023878971 -0.0027399777 0.0026256923 -0.007049406 -396.47907 0 687100 -396.47907 -396.47907 -0.0003347941 0.00037989454 -0.00046518681 -0.00091909004 -396.47907 0 687200 -396.47907 -396.47907 -7.4965522e-08 3.8007234e-06 -4.6544776e-06 6.2885769e-07 -396.47907 0 687267 -396.47907 -396.47907 1.6355113e-09 -5.1070658e-08 2.038609e-08 3.5591102e-08 -396.47907 0 Loop time of 0.767035 on 1 procs for 801 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 = -396.479046293 -396.479072042 -396.479072042 Force two-norm initial, final = 0.0700766 6.29779e-11 Force max component initial, final = 0.0425877 4.45983e-11 Final line search alpha, max atom move = 1 4.45983e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67465 | 0.67465 | 0.67465 | 0.0 | 87.95 Neigh | 0.0026128 | 0.0026128 | 0.0026128 | 0.0 | 0.34 Comm | 0.020968 | 0.020968 | 0.020968 | 0.0 | 2.73 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.10 Other | | 0.06788 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687267 -396.49133 -396.49133 -76.962719 115.85743 -118.22155 -228.52404 -396.49133 0 687300 -396.49152 -396.49152 18.783906 36.609549 -20.480218 40.222385 -396.49152 0 687400 -396.49154 -396.49154 0.036491911 -0.7063063 0.56628006 0.24950197 -396.49154 0 687500 -396.49154 -396.49154 -0.66855221 -0.36455044 -0.54815352 -1.0929527 -396.49154 0 687600 -396.49154 -396.49154 -0.60502721 -1.2061829 -0.067410375 -0.54148834 -396.49154 0 687700 -396.49154 -396.49154 -0.030847679 -0.042436466 0.09279437 -0.14290094 -396.49154 0 687800 -396.49154 -396.49154 -0.0013444031 -0.010777783 0.0039763499 0.0027682242 -396.49154 0 687900 -396.49154 -396.49154 -5.7138454e-05 1.4805792e-05 0.00055959899 -0.00074582014 -396.49154 0 688000 -396.49154 -396.49154 -1.0669606e-07 1.2782135e-07 3.8885342e-07 -8.3676297e-07 -396.49154 0 688100 -396.49154 -396.49154 -2.5761385e-08 2.2117946e-08 -1.3710733e-08 -8.5691367e-08 -396.49154 0 688105 -396.49154 -396.49154 1.2101775e-08 -8.2862502e-09 3.3663337e-09 4.1225241e-08 -396.49154 0 Loop time of 0.81242 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 = -396.491327747 -396.491538042 -396.491538042 Force two-norm initial, final = 0.25097 3.7423e-11 Force max component initial, final = 0.199558 3.60013e-11 Final line search alpha, max atom move = 1 3.60013e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70791 | 0.70791 | 0.70791 | 0.0 | 87.14 Neigh | 0.0089812 | 0.0089812 | 0.0089812 | 0.0 | 1.11 Comm | 0.022175 | 0.022175 | 0.022175 | 0.0 | 2.73 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.10 Other | | 0.07237 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688105 -396.52007 -396.52007 -126.0924 213.13768 -196.26724 -395.14763 -396.52007 0 688200 -396.52069 -396.52069 -15.051716 -6.9101593 -2.5192011 -35.725789 -396.52069 0 688300 -396.52071 -396.52071 1.1399909 0.28012773 2.6026747 0.53717023 -396.52071 0 688400 -396.52071 -396.52071 0.26198581 0.26404062 0.19141761 0.3304992 -396.52071 0 688500 -396.52071 -396.52071 0.14597179 0.16760827 0.10803706 0.16227005 -396.52071 0 688600 -396.52071 -396.52071 0.00034942734 -0.0031512565 0.00012698925 0.0040725493 -396.52071 0 688700 -396.52071 -396.52071 2.1712313e-05 -0.00051749646 0.00025631212 0.00032632128 -396.52071 0 688800 -396.52071 -396.52071 -0.00011866994 -0.00060255976 7.4557328e-05 0.00017199263 -396.52071 0 688900 -396.52071 -396.52071 -4.6499458e-09 -3.0834701e-08 -3.8108396e-09 2.0695703e-08 -396.52071 0 689000 -396.52071 -396.52071 -7.7582799e-10 3.3518553e-10 -1.6965345e-09 -9.6613504e-10 -396.52071 0 689023 -396.52071 -396.52071 5.8324277e-10 -1.6957709e-09 2.2647468e-09 1.1807524e-09 -396.52071 0 Loop time of 0.886188 on 1 procs for 918 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 = -396.520071302 -396.520705704 -396.520705704 Force two-norm initial, final = 0.435934 4.06133e-12 Force max component initial, final = 0.345039 1.97748e-12 Final line search alpha, max atom move = 1 1.97748e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75449 | 0.75449 | 0.75449 | 0.0 | 85.14 Neigh | 0.029138 | 0.029138 | 0.029138 | 0.0 | 3.29 Comm | 0.025587 | 0.025587 | 0.025587 | 0.0 | 2.89 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.05 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.10 Other | | 0.0756 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689023 -396.56309 -396.56309 -224.45563 161.05499 -273.12658 -561.29529 -396.56309 0 689100 -396.5644 -396.5644 3.2312697 -0.54779681 5.7617138 4.4798921 -396.5644 0 689200 -396.56442 -396.56442 0.31574707 0.29607005 0.19572016 0.45545099 -396.56442 0 689300 -396.56442 -396.56442 0.036259642 0.022122992 0.0063355843 0.080320349 -396.56442 0 689400 -396.56442 -396.56442 0.00079265912 0.0008254627 0.00094406736 0.00060844731 -396.56442 0 689500 -396.56442 -396.56442 -3.4702323e-08 -5.0087167e-07 4.6945635e-07 -7.269165e-08 -396.56442 0 689599 -396.56442 -396.56442 -7.4831364e-09 -6.4020733e-09 -5.7768511e-09 -1.0270485e-08 -396.56442 0 Loop time of 0.58976 on 1 procs for 576 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 = -396.563087604 -396.564420059 -396.564420059 Force two-norm initial, final = 0.576381 1.25889e-11 Force max component initial, final = 0.490064 8.9677e-12 Final line search alpha, max atom move = 1 8.9677e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49291 | 0.49291 | 0.49291 | 0.0 | 83.58 Neigh | 0.027215 | 0.027215 | 0.027215 | 0.0 | 4.61 Comm | 0.017229 | 0.017229 | 0.017229 | 0.0 | 2.92 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.10 Other | | 0.05172 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 54 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 : 689599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689599 -396.61883 -396.61883 -310.9565 89.973765 -342.53603 -680.30725 -396.61883 0 689600 -396.61893 -396.61893 154.45285 347.61749 110.45548 5.2855805 -396.61893 0 689700 -396.62085 -396.62085 -6.3305197 -9.7678894 2.421944 -11.645614 -396.62085 0 689800 -396.62086 -396.62086 -1.6999061 -1.927607 2.2920199 -5.4641311 -396.62086 0 689900 -396.62086 -396.62086 -0.52645949 0.30028488 -0.74432639 -1.1353369 -396.62086 0 690000 -396.62086 -396.62086 -0.3667121 -0.1860979 -0.65956403 -0.25447438 -396.62086 0 690100 -396.62086 -396.62086 -0.090198084 -0.072965764 -0.10874839 -0.088880097 -396.62086 0 690200 -396.62086 -396.62086 -0.00069163295 -0.0028454252 0.0056168606 -0.0048463342 -396.62086 0 690300 -396.62086 -396.62086 0.00019335491 -0.00071624448 0.0027257206 -0.0014294114 -396.62086 0 690400 -396.62086 -396.62086 -1.6247617e-07 -2.1118709e-07 -2.1397318e-07 -6.2268235e-08 -396.62086 0 690455 -396.62086 -396.62086 -1.0031815e-08 -1.4247515e-08 -1.0133839e-08 -5.7140926e-09 -396.62086 0 Loop time of 0.853109 on 1 procs for 856 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.618834263 -396.620859854 -396.620859854 Force two-norm initial, final = 0.687718 1.66894e-11 Force max component initial, final = 0.59386 1.24324e-11 Final line search alpha, max atom move = 1 1.24324e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71933 | 0.71933 | 0.71933 | 0.0 | 84.32 Neigh | 0.035666 | 0.035666 | 0.035666 | 0.0 | 4.18 Comm | 0.024988 | 0.024988 | 0.024988 | 0.0 | 2.93 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.10 Other | | 0.07211 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 79 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690455 -396.68259 -396.68259 -290.29595 134.17941 -402.7058 -602.36145 -396.68259 0 690500 -396.68407 -396.68407 40.562659 -17.623752 121.24868 18.063054 -396.68407 0 690600 -396.68413 -396.68413 -0.40669656 -3.6062825 -1.6857426 4.0719354 -396.68413 0 690700 -396.68413 -396.68413 -0.25340286 -0.032951831 -0.34169729 -0.38555946 -396.68413 0 690800 -396.68414 -396.68414 -0.84811833 -0.7597992 -1.1464263 -0.63812951 -396.68414 0 690900 -396.68414 -396.68414 -0.03638699 -0.072950531 -0.16995611 0.13374567 -396.68414 0 691000 -396.68414 -396.68414 -0.011066263 -0.013472447 -0.010505261 -0.0092210796 -396.68414 0 691100 -396.68414 -396.68414 -9.7519754e-06 -1.2517827e-05 -6.6291724e-06 -1.0108927e-05 -396.68414 0 691138 -396.68414 -396.68414 -2.7695237e-07 6.7435012e-08 -2.1572635e-06 1.2589713e-06 -396.68414 0 Loop time of 0.72076 on 1 procs for 683 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.682594636 -396.684135229 -396.684135229 Force two-norm initial, final = 0.658757 3.74497e-09 Force max component initial, final = 0.525686 1.88258e-09 Final line search alpha, max atom move = 1 1.88258e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60494 | 0.60494 | 0.60494 | 0.0 | 83.93 Neigh | 0.035209 | 0.035209 | 0.035209 | 0.0 | 4.89 Comm | 0.020692 | 0.020692 | 0.020692 | 0.0 | 2.87 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.09 Other | | 0.05909 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691138 -396.73904 -396.73904 -109.33932 361.94454 -423.88545 -266.07704 -396.73904 0 691200 -396.73939 -396.73939 -0.99563863 0.57705443 1.628323 -5.1922933 -396.73939 0 691300 -396.7394 -396.7394 -0.15145442 1.7437686 -2.3528318 0.15469996 -396.7394 0 691400 -396.7394 -396.7394 0.31263023 0.37682866 0.23568589 0.32537613 -396.7394 0 691500 -396.7394 -396.7394 0.0061713034 0.005585474 0.078229779 -0.065301343 -396.7394 0 691600 -396.7394 -396.7394 -0.25317304 -0.10597262 -0.38542518 -0.26812133 -396.7394 0 691700 -396.7394 -396.7394 -0.0029059299 -0.0018771995 -0.0048005904 -0.0020399999 -396.7394 0 691800 -396.7394 -396.7394 -0.00012393123 -7.9158433e-05 -0.00012378502 -0.00016885024 -396.7394 0 691900 -396.7394 -396.7394 1.0323768e-06 3.3232193e-07 1.7039874e-06 1.0608212e-06 -396.7394 0 692000 -396.7394 -396.7394 4.7132756e-09 1.2395081e-08 4.2007096e-10 1.324675e-09 -396.7394 0 692035 -396.7394 -396.7394 -6.2727913e-09 -7.358262e-09 -7.8661175e-09 -3.5939943e-09 -396.7394 0 Loop time of 0.857214 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.73904216 -396.739403599 -396.739403599 Force two-norm initial, final = 0.542065 1.01363e-11 Force max component initial, final = 0.36985 6.86487e-12 Final line search alpha, max atom move = 1 6.86487e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74229 | 0.74229 | 0.74229 | 0.0 | 86.59 Neigh | 0.014736 | 0.014736 | 0.014736 | 0.0 | 1.72 Comm | 0.023956 | 0.023956 | 0.023956 | 0.0 | 2.79 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.10 Other | | 0.07523 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692035 -396.77413 -396.77413 16.19092 506.38954 -397.55719 -60.259587 -396.77413 0 692100 -396.77429 -396.77429 0.64132253 1.15614 0.2730554 0.49477215 -396.77429 0 692200 -396.77429 -396.77429 -0.067939567 -0.15297042 -0.081197436 0.030349152 -396.77429 0 692300 -396.77429 -396.77429 -0.036240538 0.020985038 0.10840614 -0.23811279 -396.77429 0 692400 -396.77429 -396.77429 -0.00023723546 0.0041887094 -0.0047919362 -0.00010847957 -396.77429 0 692500 -396.77429 -396.77429 -4.8782702e-07 -2.4022034e-06 -3.0581141e-06 3.9968365e-06 -396.77429 0 692600 -396.77429 -396.77429 6.0007092e-09 5.0902389e-08 -1.2132885e-09 -3.1686972e-08 -396.77429 0 692657 -396.77429 -396.77429 1.3220231e-09 2.7579158e-09 3.6516721e-09 -2.4435186e-09 -396.77429 0 Loop time of 0.585204 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.774131644 -396.774288133 -396.774288133 Force two-norm initial, final = 0.56425 5.50838e-12 Force max component initial, final = 0.441805 3.18702e-12 Final line search alpha, max atom move = 1 3.18702e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51191 | 0.51191 | 0.51191 | 0.0 | 87.48 Neigh | 0.0039668 | 0.0039668 | 0.0039668 | 0.0 | 0.68 Comm | 0.016393 | 0.016393 | 0.016393 | 0.0 | 2.80 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.10 Other | | 0.05224 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 692657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692657 -396.785 -396.785 93.553654 562.05824 -340.76959 59.372314 -396.785 0 692700 -396.78517 -396.78517 6.2325761 8.2116865 11.908363 -1.4223213 -396.78517 0 692800 -396.78517 -396.78517 2.030297 0.98472761 5.369451 -0.26328765 -396.78517 0 692900 -396.78517 -396.78517 1.1227453 1.1647777 2.1229391 0.080519235 -396.78517 0 693000 -396.78517 -396.78517 0.29122481 0.49698215 0.26501367 0.11167862 -396.78517 0 693100 -396.78517 -396.78517 -0.01459132 -0.064568452 -0.036776421 0.057570913 -396.78517 0 693200 -396.78517 -396.78517 0.0089618326 0.0040767849 0.010221117 0.012587596 -396.78517 0 693300 -396.78517 -396.78517 0.00050894642 0.0016425338 -3.1662527e-05 -8.4031978e-05 -396.78517 0 693400 -396.78517 -396.78517 2.7337957e-06 7.6217549e-06 1.0004135e-05 -9.4245023e-06 -396.78517 0 693500 -396.78517 -396.78517 -3.386471e-08 5.7539693e-08 -1.2640259e-07 -3.2731238e-08 -396.78517 0 693517 -396.78517 -396.78517 1.9739093e-08 3.979474e-08 -1.978222e-08 3.920476e-08 -396.78517 0 Loop time of 0.851118 on 1 procs for 860 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 = -396.785003203 -396.785172296 -396.785172296 Force two-norm initial, final = 0.576077 5.73273e-11 Force max component initial, final = 0.490378 3.47086e-11 Final line search alpha, max atom move = 1 3.47086e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7452 | 0.7452 | 0.7452 | 0.0 | 87.56 Neigh | 0.0028622 | 0.0028622 | 0.0028622 | 0.0 | 0.34 Comm | 0.023805 | 0.023805 | 0.023805 | 0.0 | 2.80 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.10 Other | | 0.07818 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 693517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693517 -396.77268 -396.77268 165.55518 567.66439 -272.81649 201.81763 -396.77268 0 693600 -396.773 -396.773 -0.30289472 0.14288637 8.857721 -9.9092915 -396.773 0 693700 -396.77301 -396.77301 0.24550927 -0.27151847 0.12629147 0.88175481 -396.77301 0 693800 -396.77301 -396.77301 0.6943444 0.48990567 0.41745498 1.1756726 -396.77301 0 693900 -396.77301 -396.77301 -0.048597068 0.024971751 0.25661075 -0.42737371 -396.77301 0 694000 -396.77301 -396.77301 0.0064021333 0.0021192799 -0.01426612 0.03135324 -396.77301 0 694032 -396.77301 -396.77301 -0.00033884515 -0.00046174004 -0.00052863385 -2.616156e-05 -396.77301 0 Loop time of 0.515122 on 1 procs for 515 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 = -396.772676863 -396.773005851 -396.773005851 Force two-norm initial, final = 0.578843 1.59291e-06 Force max component initial, final = 0.495302 4.61442e-07 Final line search alpha, max atom move = 1 4.61442e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44458 | 0.44458 | 0.44458 | 0.0 | 86.31 Neigh | 0.0076115 | 0.0076115 | 0.0076115 | 0.0 | 1.48 Comm | 0.01488 | 0.01488 | 0.01488 | 0.0 | 2.89 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.10 Other | | 0.04742 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 694032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694032 -396.73876 -396.73876 207.4651 502.19728 -234.40038 354.5984 -396.73876 0 694100 -396.73944 -396.73944 -0.72064446 -1.1225476 -1.5210776 0.48169183 -396.73944 0 694200 -396.73946 -396.73946 -2.1658977 -0.46067002 -1.6824911 -4.3545319 -396.73946 0 694300 -396.73946 -396.73946 0.028432561 0.9978665 -0.2246998 -0.68786903 -396.73946 0 694400 -396.73946 -396.73946 0.53462661 0.37409106 0.47037719 0.75941158 -396.73946 0 694500 -396.73946 -396.73946 -0.071542973 -0.18752904 0.31528286 -0.34238274 -396.73946 0 694600 -396.73946 -396.73946 -0.045387099 -0.14875717 -0.008420295 0.021016167 -396.73946 0 694700 -396.73946 -396.73946 0.011270059 0.0070075783 0.014401176 0.012401422 -396.73946 0 694800 -396.73946 -396.73946 1.9451588e-07 5.8163751e-08 -2.9523737e-07 8.2062127e-07 -396.73946 0 694900 -396.73946 -396.73946 9.2424741e-10 -7.3503585e-09 3.8266198e-09 6.296481e-09 -396.73946 0 694935 -396.73946 -396.73946 -9.5196164e-09 1.2399062e-08 -1.5973103e-08 -2.4984808e-08 -396.73946 0 Loop time of 0.990635 on 1 procs for 903 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 = -396.738757544 -396.739460703 -396.739460703 Force two-norm initial, final = 0.579419 2.85366e-11 Force max component initial, final = 0.438239 2.18032e-11 Final line search alpha, max atom move = 1 2.18032e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84885 | 0.84885 | 0.84885 | 0.0 | 85.69 Neigh | 0.012365 | 0.012365 | 0.012365 | 0.0 | 1.25 Comm | 0.034379 | 0.034379 | 0.034379 | 0.0 | 3.47 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.10 Other | | 0.09387 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 694935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694935 -396.68318 -396.68318 178.30102 340.69427 -250.14574 444.35454 -396.68318 0 695000 -396.68409 -396.68409 0.23511437 0.41320952 2.2616792 -1.9695456 -396.68409 0 695100 -396.6841 -396.6841 1.1049368 0.88800617 2.0662187 0.36058542 -396.6841 0 695200 -396.6841 -396.6841 1.0174781 0.365037 1.0728746 1.6145227 -396.6841 0 695300 -396.6841 -396.6841 0.005798049 -0.049245988 -0.059176258 0.12581639 -396.6841 0 695400 -396.6841 -396.6841 0.20016891 0.15093563 0.20161921 0.24795189 -396.6841 0 695500 -396.6841 -396.6841 0.00029906297 0.00013907065 0.001920609 -0.0011624907 -396.6841 0 695600 -396.6841 -396.6841 8.6520162e-05 8.1405976e-05 -2.4956624e-06 0.00018065017 -396.6841 0 695700 -396.6841 -396.6841 2.4087987e-07 2.1194314e-07 2.2403556e-07 2.8666092e-07 -396.6841 0 695800 -396.6841 -396.6841 -1.9944004e-08 -1.9354579e-08 -2.5035898e-08 -1.5441535e-08 -396.6841 0 695814 -396.6841 -396.6841 1.181886e-10 2.1151663e-09 4.7142521e-10 -2.2320257e-09 -396.6841 0 Loop time of 1.47531 on 1 procs for 879 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.683182974 -396.684104534 -396.684104534 Force two-norm initial, final = 0.543615 3.22991e-12 Force max component initial, final = 0.387834 1.94799e-12 Final line search alpha, max atom move = 1 1.94799e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3109 | 1.3109 | 1.3109 | 0.0 | 88.86 Neigh | 0.013676 | 0.013676 | 0.013676 | 0.0 | 0.93 Comm | 0.026293 | 0.026293 | 0.026293 | 0.0 | 1.78 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.06 Other | | 0.1233 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 695814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695814 -396.6042 -396.6042 130.92585 154.63891 -255.09213 493.23076 -396.6042 0 695900 -396.60515 -396.60515 5.0858217 3.029267 9.8089551 2.419243 -396.60515 0 696000 -396.60517 -396.60517 2.9302777 -0.35135841 5.1218953 4.0202963 -396.60517 0 696100 -396.60518 -396.60518 3.2471044 0.18230063 4.7371983 4.8218142 -396.60518 0 696200 -396.60519 -396.60519 -0.79131856 -0.47943303 -0.69371864 -1.200804 -396.60519 0 696300 -396.60519 -396.60519 0.0021653658 0.00045627706 -0.33933829 0.34537811 -396.60519 0 696400 -396.60519 -396.60519 -0.070372527 -0.64146193 0.37836547 0.051978877 -396.60519 0 696500 -396.60519 -396.60519 -0.011318189 0.066760626 0.046099411 -0.1468146 -396.60519 0 696600 -396.60519 -396.60519 -0.0002024595 -0.0085335183 0.0040338137 0.0038923261 -396.60519 0 696700 -396.60519 -396.60519 -3.2876204e-06 3.4566772e-05 8.689585e-06 -5.3119218e-05 -396.60519 0 696800 -396.60519 -396.60519 2.4748324e-08 -4.2554566e-07 3.14975e-07 1.8481563e-07 -396.60519 0 696867 -396.60519 -396.60519 3.6860628e-09 3.850146e-09 4.0077139e-09 3.2003285e-09 -396.60519 0 Loop time of 1.34672 on 1 procs for 1053 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.604198566 -396.605188589 -396.605188589 Force two-norm initial, final = 0.51377 9.34946e-12 Force max component initial, final = 0.430563 3.49961e-12 Final line search alpha, max atom move = 1 3.49961e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0956 | 1.0956 | 1.0956 | 0.0 | 81.36 Neigh | 0.062756 | 0.062756 | 0.062756 | 0.0 | 4.66 Comm | 0.056219 | 0.056219 | 0.056219 | 0.0 | 4.17 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.08 Other | | 0.1308 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696867 -396.50132 -396.50132 90.709413 -26.426659 -235.23627 533.79117 -396.50132 0 696900 -396.50239 -396.50239 -0.16949557 -10.327349 19.732491 -9.9136295 -396.50239 0 697000 -396.50246 -396.50246 -4.4901746 -8.1618165 3.5327162 -8.8414234 -396.50246 0 697100 -396.50246 -396.50246 -0.46551265 -0.069488989 -3.2152396 1.8881906 -396.50246 0 697200 -396.50246 -396.50246 1.3518683 0.86806334 3.0441671 0.14337434 -396.50246 0 697300 -396.50246 -396.50246 -0.015345926 0.09719238 -0.048686839 -0.09454332 -396.50246 0 697362 -396.50246 -396.50246 -0.0029240141 -0.0024502867 -0.0013301737 -0.0049915819 -396.50246 0 Loop time of 0.539069 on 1 procs for 495 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 = -396.501317624 -396.502460621 -396.502460621 Force two-norm initial, final = 0.522832 6.81527e-06 Force max component initial, final = 0.466026 4.35706e-06 Final line search alpha, max atom move = 1 4.35706e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43046 | 0.43046 | 0.43046 | 0.0 | 79.85 Neigh | 0.044076 | 0.044076 | 0.044076 | 0.0 | 8.18 Comm | 0.01764 | 0.01764 | 0.01764 | 0.0 | 3.27 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.10 Other | | 0.04627 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 90 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697362 -396.37746 -396.37746 87.832457 -174.83506 -192.17948 630.51191 -396.37746 0 697400 -396.37928 -396.37928 -64.992998 -156.94924 -25.57112 -12.458633 -396.37928 0 697500 -396.37936 -396.37936 0.57921343 -2.0784118 3.3458067 0.47024537 -396.37936 0 697600 -396.37936 -396.37936 0.76048682 -2.3818531 2.889587 1.7737266 -396.37936 0 697700 -396.37936 -396.37936 0.19276041 -0.59455806 0.62201096 0.55082832 -396.37936 0 697800 -396.37936 -396.37936 0.037004277 0.11966802 0.18954971 -0.1982049 -396.37936 0 697900 -396.37936 -396.37936 0.061963173 0.53445521 -0.060195612 -0.28837008 -396.37936 0 698000 -396.37936 -396.37936 0.023958655 0.0081997456 0.012613747 0.051062472 -396.37936 0 698100 -396.37936 -396.37936 5.7925503e-05 0.0048670492 -0.0050841708 0.00039089806 -396.37936 0 698200 -396.37936 -396.37936 2.9716607e-06 3.0041758e-07 5.4949572e-06 3.1196073e-06 -396.37936 0 698300 -396.37936 -396.37936 -6.3345045e-09 1.029175e-08 -1.3279784e-08 -1.601548e-08 -396.37936 0 698400 -396.37936 -396.37936 -9.0977478e-09 -1.1832095e-08 -1.9640384e-08 4.1792358e-09 -396.37936 0 698456 -396.37936 -396.37936 1.3725089e-08 3.9374625e-09 1.589958e-08 2.1338224e-08 -396.37936 0 Loop time of 1.55796 on 1 procs for 1094 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.377456632 -396.379361737 -396.379361737 Force two-norm initial, final = 0.614268 2.4889e-11 Force max component initial, final = 0.550518 1.86267e-11 Final line search alpha, max atom move = 1 1.86267e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3452 | 1.3452 | 1.3452 | 0.0 | 86.34 Neigh | 0.026562 | 0.026562 | 0.026562 | 0.0 | 1.70 Comm | 0.032197 | 0.032197 | 0.032197 | 0.0 | 2.07 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.07 Other | | 0.1527 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698456 -396.24116 -396.24116 115.45176 -287.39469 -142.93039 776.68036 -396.24116 0 698500 -396.24461 -396.24461 -11.179397 -1.9138692 -8.4600665 -23.164254 -396.24461 0 698600 -396.24473 -396.24473 8.6871721 14.839364 6.9043285 4.3178237 -396.24473 0 698700 -396.24473 -396.24473 0.31706631 0.38720833 0.2368475 0.3271431 -396.24473 0 698800 -396.24473 -396.24473 0.00022064538 0.0034092974 -0.0038535415 0.0011061803 -396.24473 0 698900 -396.24473 -396.24473 -2.4078729e-05 -2.3897383e-05 -2.4261061e-05 -2.4077743e-05 -396.24473 0 699000 -396.24473 -396.24473 -5.5035154e-09 4.972234e-09 -5.4289181e-11 -2.1428491e-08 -396.24473 0 699046 -396.24473 -396.24473 -7.0191838e-10 -1.9860744e-10 -3.8456005e-09 1.9384528e-09 -396.24473 0 Loop time of 1.26757 on 1 procs for 590 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.241159555 -396.244732343 -396.244732343 Force two-norm initial, final = 0.761738 4.62744e-12 Force max component initial, final = 0.67822 3.35873e-12 Final line search alpha, max atom move = 1 3.35873e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0233 | 1.0233 | 1.0233 | 0.0 | 80.73 Neigh | 0.068486 | 0.068486 | 0.068486 | 0.0 | 5.40 Comm | 0.035449 | 0.035449 | 0.035449 | 0.0 | 2.80 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.05 Other | | 0.1396 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699046 -396.10308 -396.10308 94.154385 -374.70101 -108.74255 765.90672 -396.10308 0 699100 -396.10686 -396.10686 24.469352 55.827796 -2.1797315 19.759992 -396.10686 0 699200 -396.10697 -396.10697 -0.71163635 0.32986533 0.41942966 -2.884204 -396.10697 0 699300 -396.10697 -396.10697 -0.4424151 -0.81218704 -0.36169349 -0.15336476 -396.10697 0 699400 -396.10697 -396.10697 -1.8178329 -1.7369578 -2.1440792 -1.5724619 -396.10697 0 699500 -396.10697 -396.10697 -0.42812378 -0.35031396 -0.41765207 -0.51640532 -396.10697 0 699522 -396.10697 -396.10697 0.012245936 0.0078905009 0.017169999 0.011677309 -396.10697 0 Loop time of 0.52533 on 1 procs for 476 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 = -396.103084857 -396.106972831 -396.106972831 Force two-norm initial, final = 0.780742 2.1845e-05 Force max component initial, final = 0.668937 1.49983e-05 Final line search alpha, max atom move = 1 1.49983e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44001 | 0.44001 | 0.44001 | 0.0 | 83.76 Neigh | 0.026657 | 0.026657 | 0.026657 | 0.0 | 5.07 Comm | 0.01504 | 0.01504 | 0.01504 | 0.0 | 2.86 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.08 Other | | 0.04309 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699522 -396.07093 -396.07093 36.368615 44.242412 -122.83207 187.6955 -396.07093 0 699600 -396.07115 -396.07115 0.29430476 -1.0651725 1.2850137 0.66307309 -396.07115 0 699700 -396.07115 -396.07115 -0.037602578 0.58065419 -0.6964552 0.0029932708 -396.07115 0 699800 -396.07115 -396.07115 -0.0149205 -0.049743128 0.5795118 -0.57453018 -396.07115 0 699900 -396.07115 -396.07115 -0.88098712 -1.4924293 -0.89621803 -0.25431403 -396.07115 0 700000 -396.07115 -396.07115 -0.0015665591 -0.0027386885 -0.00023180865 -0.00172918 -396.07115 0 700100 -396.07115 -396.07115 -0.0040568595 -0.0032063486 -0.0048321276 -0.0041321022 -396.07115 0 700200 -396.07115 -396.07115 -0.00019804671 -0.00022585287 -0.00011296098 -0.00025532628 -396.07115 0 700217 -396.07115 -396.07115 0.0001132194 0.00012762584 7.5867002e-05 0.00013616537 -396.07115 0 Loop time of 0.754602 on 1 procs for 695 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 = -396.070927546 -396.071153149 -396.071153149 Force two-norm initial, final = 0.205829 1.78142e-07 Force max component initial, final = 0.163963 1.18943e-07 Final line search alpha, max atom move = 1 1.18943e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6435 | 0.6435 | 0.6435 | 0.0 | 85.28 Neigh | 0.0089145 | 0.0089145 | 0.0089145 | 0.0 | 1.18 Comm | 0.019246 | 0.019246 | 0.019246 | 0.0 | 2.55 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.09 Other | | 0.08214 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700217 -395.92784 -395.92784 86.08418 -363.11777 -72.878642 694.24895 -395.92784 0 700300 -395.9315 -395.9315 -18.772537 -8.5835082 -29.654112 -18.07999 -395.9315 0 700400 -395.93155 -395.93155 -0.81853227 1.1376562 -1.0014214 -2.5918316 -395.93155 0 700500 -395.93155 -395.93155 -1.2609031 -0.3787725 -0.94491209 -2.4590247 -395.93155 0 700600 -395.93155 -395.93155 0.36768157 0.30495256 0.48286755 0.31522459 -395.93155 0 700700 -395.93155 -395.93155 5.6276607e-05 -0.00061214159 0.00127708 -0.00049610862 -395.93155 0 700800 -395.93155 -395.93155 0.00047838496 0.00055946265 0.00034129757 0.00053439466 -395.93155 0 700814 -395.93155 -395.93155 1.4327091e-05 4.7070584e-05 -0.00039213656 0.00038804725 -395.93155 0 Loop time of 0.709366 on 1 procs for 597 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 = -395.927839954 -395.931554676 -395.931554676 Force two-norm initial, final = 0.717896 5.01167e-07 Force max component initial, final = 0.606503 3.42624e-07 Final line search alpha, max atom move = 1 3.42624e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58479 | 0.58479 | 0.58479 | 0.0 | 82.44 Neigh | 0.037825 | 0.037825 | 0.037825 | 0.0 | 5.33 Comm | 0.019703 | 0.019703 | 0.019703 | 0.0 | 2.78 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.09 Other | | 0.06626 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700814 -395.79788 -395.79788 98.486001 -309.89879 -27.521769 632.87856 -395.79788 0 700900 -395.80116 -395.80116 -2.4952547 -1.3712645 -4.5323225 -1.5821772 -395.80116 0 701000 -395.80117 -395.80117 0.82960146 0.15543398 0.17968203 2.1536884 -395.80117 0 701100 -395.80117 -395.80117 1.8209755 1.1233069 2.840442 1.4991776 -395.80117 0 701200 -395.80117 -395.80117 1.835577 3.7192055 1.9558661 -0.16834066 -395.80117 0 701300 -395.80117 -395.80117 2.3015097 3.7965514 1.942223 1.1657546 -395.80117 0 701400 -395.80117 -395.80117 0.18691663 0.38763375 -0.24562828 0.41874441 -395.80117 0 701500 -395.80117 -395.80117 0.035981681 -0.086446761 0.045237914 0.14915389 -395.80117 0 701600 -395.80117 -395.80117 0.0044847673 0.014200862 0.0068967696 -0.0076433294 -395.80117 0 701700 -395.80117 -395.80117 1.0522608e-06 -1.9259829e-06 1.8652555e-06 3.2175097e-06 -395.80117 0 701800 -395.80117 -395.80117 1.1060944e-07 5.216186e-08 2.145078e-07 6.5158664e-08 -395.80117 0 701858 -395.80117 -395.80117 3.7880209e-09 5.4263967e-09 1.0966601e-09 4.8410059e-09 -395.80117 0 Loop time of 1.21185 on 1 procs for 1044 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 = -395.797881276 -395.801171619 -395.801171619 Force two-norm initial, final = 0.645477 8.00804e-12 Force max component initial, final = 0.553013 4.74391e-12 Final line search alpha, max atom move = 1 4.74391e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0541 | 1.0541 | 1.0541 | 0.0 | 86.98 Neigh | 0.023551 | 0.023551 | 0.023551 | 0.0 | 1.94 Comm | 0.039297 | 0.039297 | 0.039297 | 0.0 | 3.24 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.08 Other | | 0.09369 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701858 -395.68328 -395.68328 113.55861 -253.75488 8.8504656 585.58026 -395.68328 0 701900 -395.686 -395.686 -12.53632 -28.094871 50.657927 -60.172018 -395.686 0 702000 -395.68612 -395.68612 0.37830651 1.1089637 2.5245946 -2.4986387 -395.68612 0 702100 -395.68612 -395.68612 0.35895414 -1.0383339 -1.2880525 3.4032489 -395.68612 0 702200 -395.68612 -395.68612 0.44012885 0.82463589 0.29363035 0.20212033 -395.68612 0 702300 -395.68612 -395.68612 -0.036329562 0.16346151 -0.13996606 -0.13248414 -395.68612 0 702400 -395.68612 -395.68612 -6.5561622e-05 -0.0014475405 0.0012111421 3.9713579e-05 -395.68612 0 702500 -395.68612 -395.68612 -9.6011394e-06 -3.17515e-05 2.3615393e-05 -2.0667311e-05 -395.68612 0 702600 -395.68612 -395.68612 1.3302622e-07 1.8107493e-07 1.5422936e-07 6.3774365e-08 -395.68612 0 702669 -395.68612 -395.68612 -5.4283791e-09 -4.9553198e-09 -7.2851147e-09 -4.0447029e-09 -395.68612 0 Loop time of 1.08596 on 1 procs for 811 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.683278501 -395.686121182 -395.686121182 Force two-norm initial, final = 0.584009 8.70495e-12 Force max component initial, final = 0.511811 6.36855e-12 Final line search alpha, max atom move = 1 6.36855e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89474 | 0.89474 | 0.89474 | 0.0 | 82.39 Neigh | 0.062115 | 0.062115 | 0.062115 | 0.0 | 5.72 Comm | 0.036609 | 0.036609 | 0.036609 | 0.0 | 3.37 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.07 Other | | 0.09156 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 60 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 : 702669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702669 -395.58923 -395.58923 113.11621 -229.13144 34.465541 534.01453 -395.58923 0 702700 -395.59133 -395.59133 20.424425 54.159217 -18.64417 25.758227 -395.59133 0 702800 -395.59148 -395.59148 -3.3158409 -6.7912048 -0.33886102 -2.8174569 -395.59148 0 702900 -395.59149 -395.59149 -1.4867685 -0.93284583 -1.9498982 -1.5775615 -395.59149 0 703000 -395.59149 -395.59149 -1.977772 -1.1902731 -3.1728315 -1.5702114 -395.59149 0 703100 -395.59149 -395.59149 -0.12640003 0.10493862 -0.097354405 -0.38678431 -395.59149 0 703200 -395.59149 -395.59149 0.00077482363 -0.011540526 -0.005859153 0.01972415 -395.59149 0 703300 -395.59149 -395.59149 0.0014844737 0.0069529474 0.0021020616 -0.0046015879 -395.59149 0 703400 -395.59149 -395.59149 -2.0592773e-06 -1.6320483e-05 -0.00032075493 0.00033089758 -395.59149 0 703500 -395.59149 -395.59149 8.8774267e-10 8.3095862e-08 2.2227094e-08 -1.0265973e-07 -395.59149 0 703526 -395.59149 -395.59149 -2.7954677e-10 -4.9915321e-10 -3.7172473e-10 3.2237641e-11 -395.59149 0 Loop time of 1.17007 on 1 procs for 857 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 = -395.589229056 -395.591487433 -395.591487433 Force two-norm initial, final = 0.529525 2.32043e-12 Force max component initial, final = 0.466871 5.75478e-13 Final line search alpha, max atom move = 1 5.75478e-13 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95141 | 0.95141 | 0.95141 | 0.0 | 81.31 Neigh | 0.033813 | 0.033813 | 0.033813 | 0.0 | 2.89 Comm | 0.058041 | 0.058041 | 0.058041 | 0.0 | 4.96 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.08 Other | | 0.1257 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703526 -395.5181 -395.5181 62.505546 -300.46358 46.722455 441.25776 -395.5181 0 703600 -395.51946 -395.51946 81.461788 59.748241 117.38563 67.251496 -395.51946 0 703700 -395.51951 -395.51951 2.652826 4.7073854 2.2811708 0.96992199 -395.51951 0 703800 -395.51951 -395.51951 -0.1351347 -0.022447071 -0.5518237 0.16886667 -395.51951 0 703900 -395.51951 -395.51951 0.015278059 0.018204016 0.012458279 0.015171884 -395.51951 0 704000 -395.51951 -395.51951 -5.8153882e-07 -1.0401832e-05 9.4986464e-06 -8.4143063e-07 -395.51951 0 704100 -395.51951 -395.51951 -7.541074e-09 -8.3238557e-10 -3.1156439e-08 9.3656028e-09 -395.51951 0 704104 -395.51951 -395.51951 -2.2347227e-08 -4.7133454e-08 -9.9601762e-10 -1.8912211e-08 -395.51951 0 Loop time of 0.950042 on 1 procs for 578 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 = -395.518096616 -395.519513134 -395.519513134 Force two-norm initial, final = 0.480892 4.53962e-11 Force max component initial, final = 0.385884 4.12359e-11 Final line search alpha, max atom move = 1 4.12359e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75966 | 0.75966 | 0.75966 | 0.0 | 79.96 Neigh | 0.053692 | 0.053692 | 0.053692 | 0.0 | 5.65 Comm | 0.033409 | 0.033409 | 0.033409 | 0.0 | 3.52 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.06 Other | | 0.1025 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704104 -395.46859 -395.46859 -11.221476 -386.32371 40.665532 311.99375 -395.46859 0 704200 -395.46923 -395.46923 -5.3036093 -5.3964609 -3.9453522 -6.5690147 -395.46923 0 704300 -395.46923 -395.46923 1.4191098 1.194439 1.166627 1.8962633 -395.46923 0 704400 -395.46923 -395.46923 1.3569872 1.5469547 1.336324 1.187683 -395.46923 0 704500 -395.46923 -395.46923 0.34227326 0.13913356 0.66189038 0.22579583 -395.46923 0 704600 -395.46923 -395.46923 -0.0070288976 0.039095564 0.083098632 -0.14328089 -395.46923 0 704700 -395.46923 -395.46923 -0.0721959 -0.058398081 -0.23327485 0.075085226 -395.46923 0 704800 -395.46923 -395.46923 0.048266774 0.030188074 0.037076315 0.077535933 -395.46923 0 704900 -395.46923 -395.46923 6.2703165e-06 0.00019096751 -9.6601735e-05 -7.5554825e-05 -395.46923 0 705000 -395.46923 -395.46923 1.8524991e-07 3.875186e-06 2.486345e-06 -5.8057813e-06 -395.46923 0 705100 -395.46923 -395.46923 -3.0189753e-09 -6.0552223e-09 -2.1462929e-09 -8.5541079e-10 -395.46923 0 705127 -395.46923 -395.46923 -7.9557854e-09 -3.0691475e-08 -5.4635953e-09 1.2287714e-08 -395.46923 0 Loop time of 1.33658 on 1 procs for 1023 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 = -395.468593376 -395.469234713 -395.469234713 Force two-norm initial, final = 0.440582 2.98584e-11 Force max component initial, final = 0.337915 2.68552e-11 Final line search alpha, max atom move = 1 2.68552e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0814 | 1.0814 | 1.0814 | 0.0 | 80.91 Neigh | 0.097853 | 0.097853 | 0.097853 | 0.0 | 7.32 Comm | 0.034064 | 0.034064 | 0.034064 | 0.0 | 2.55 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.08 Other | | 0.1219 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705127 -395.44023 -395.44023 -21.279289 -278.32254 18.70447 195.78021 -395.44023 0 705200 -395.44045 -395.44045 -17.09651 -8.6875352 -23.085983 -19.516012 -395.44045 0 705300 -395.44045 -395.44045 -1.7810149 -2.5602338 -0.79281913 -1.9899918 -395.44045 0 705400 -395.44045 -395.44045 -1.4920519 -1.3031848 -1.6980696 -1.4749014 -395.44045 0 705500 -395.44045 -395.44045 -5.7467582 -7.554606 -6.6889183 -2.9967504 -395.44045 0 705600 -395.44045 -395.44045 0.5211843 0.84000518 0.18781361 0.53573411 -395.44045 0 705700 -395.44045 -395.44045 0.090024514 0.023980819 0.13363469 0.11245804 -395.44045 0 705800 -395.44045 -395.44045 0.0065760191 0.013145014 0.029690851 -0.023107807 -395.44045 0 705854 -395.44045 -395.44045 -0.00032270261 0.0011410616 -6.0552984e-05 -0.0020486164 -395.44045 0 Loop time of 0.763915 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 = -395.440230357 -395.440454544 -395.440454544 Force two-norm initial, final = 0.300038 2.48202e-06 Force max component initial, final = 0.243473 1.7919e-06 Final line search alpha, max atom move = 1 1.7919e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66127 | 0.66127 | 0.66127 | 0.0 | 86.56 Neigh | 0.010161 | 0.010161 | 0.010161 | 0.0 | 1.33 Comm | 0.021868 | 0.021868 | 0.021868 | 0.0 | 2.86 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.10 Other | | 0.06974 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 705854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705854 -395.43414 -395.43414 10.993603 -52.890339 6.3057538 79.565395 -395.43414 0 705900 -395.43417 -395.43417 -0.318074 2.4338154 -1.436336 -1.9517014 -395.43417 0 706000 -395.43418 -395.43418 0.48767986 1.5549344 -0.28051033 0.18861554 -395.43418 0 706100 -395.43418 -395.43418 0.33096696 0.006022783 0.54325299 0.4436251 -395.43418 0 706200 -395.43418 -395.43418 0.3101308 -0.16271833 0.63752102 0.45558971 -395.43418 0 706300 -395.43418 -395.43418 -0.032067887 -0.038897599 -0.029223524 -0.028082537 -395.43418 0 706400 -395.43418 -395.43418 8.7369772e-05 0.00011997906 0.00015963287 -1.7502612e-05 -395.43418 0 706500 -395.43418 -395.43418 -1.3022168e-06 -1.2527533e-06 -1.3687649e-06 -1.2851323e-06 -395.43418 0 706555 -395.43418 -395.43418 1.0224947e-07 1.3973677e-07 -3.7909221e-08 2.0492087e-07 -395.43418 0 Loop time of 0.74712 on 1 procs for 701 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 = -395.434142576 -395.434178159 -395.434178159 Force two-norm initial, final = 0.08464 2.3744e-10 Force max component initial, final = 0.0696065 1.79267e-10 Final line search alpha, max atom move = 1 1.79267e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64788 | 0.64788 | 0.64788 | 0.0 | 86.72 Neigh | 0.0070257 | 0.0070257 | 0.0070257 | 0.0 | 0.94 Comm | 0.021559 | 0.021559 | 0.021559 | 0.0 | 2.89 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.10 Other | | 0.06974 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706555 -395.45084 -395.45084 44.88434 186.68555 1.9659929 -53.998521 -395.45084 0 706600 -395.45089 -395.45089 -1.2533285 3.6557902 -7.5676773 0.1519015 -395.45089 0 706700 -395.45089 -395.45089 -0.66567002 -0.49256192 -1.2204009 -0.28404719 -395.45089 0 706800 -395.45089 -395.45089 -0.045315829 -0.11747941 -0.043217841 0.024749759 -395.45089 0 706900 -395.45089 -395.45089 -0.093970735 -0.063728779 -0.12597849 -0.092204931 -395.45089 0 707000 -395.45089 -395.45089 1.1149947e-05 -0.00025376492 -0.00020810047 0.00049531523 -395.45089 0 707100 -395.45089 -395.45089 6.6261993e-08 -3.7181909e-07 -3.0871165e-07 8.7931672e-07 -395.45089 0 707200 -395.45089 -395.45089 -1.2023409e-08 -1.6170709e-08 -2.4477423e-09 -1.7451775e-08 -395.45089 0 707265 -395.45089 -395.45089 2.0101309e-09 -6.4859432e-09 2.8669955e-09 9.6493404e-09 -395.45089 0 Loop time of 0.75642 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.450840777 -395.450891499 -395.450891499 Force two-norm initial, final = 0.17086 1.21771e-11 Force max component initial, final = 0.163324 8.44241e-12 Final line search alpha, max atom move = 1 8.44241e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65172 | 0.65172 | 0.65172 | 0.0 | 86.16 Neigh | 0.011729 | 0.011729 | 0.011729 | 0.0 | 1.55 Comm | 0.022019 | 0.022019 | 0.022019 | 0.0 | 2.91 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.10 Other | | 0.07007 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 707265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707265 -395.48996 -395.48996 36.76012 345.93016 -13.33218 -222.31762 -395.48996 0 707300 -395.49027 -395.49027 -11.240645 -37.266264 35.632525 -32.088196 -395.49027 0 707400 -395.49031 -395.49031 -4.3085344 -4.5192467 -4.1597158 -4.2466406 -395.49031 0 707500 -395.49031 -395.49031 0.053702001 1.2994953 -1.2942628 0.15587352 -395.49031 0 707600 -395.49031 -395.49031 -0.0036242374 0.11069719 -0.060962121 -0.06060778 -395.49031 0 707700 -395.49031 -395.49031 -7.8339577e-05 0.00032270421 -0.00064837111 9.0648165e-05 -395.49031 0 707768 -395.49031 -395.49031 -2.3371079e-06 3.8413861e-06 -1.076841e-05 -8.4299927e-08 -395.49031 0 Loop time of 0.566249 on 1 procs for 503 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.489955482 -395.490311216 -395.490311216 Force two-norm initial, final = 0.362832 1.87125e-08 Force max component initial, final = 0.302643 9.42107e-09 Final line search alpha, max atom move = 1 9.42107e-09 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47194 | 0.47194 | 0.47194 | 0.0 | 83.35 Neigh | 0.026749 | 0.026749 | 0.026749 | 0.0 | 4.72 Comm | 0.016976 | 0.016976 | 0.016976 | 0.0 | 3.00 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.09 Other | | 0.04995 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707768 -395.55159 -395.55159 -44.835265 327.03539 -27.901933 -433.63925 -395.55159 0 707800 -395.55256 -395.55256 -12.612573 -29.317066 -26.493254 17.972603 -395.55256 0 707900 -395.55276 -395.55276 0.45946389 -2.282819 2.0422384 1.6189722 -395.55276 0 708000 -395.55276 -395.55276 0.26130575 0.37167501 0.076675297 0.33556693 -395.55276 0 708100 -395.55276 -395.55276 0.28374999 0.12498388 0.53043416 0.19583193 -395.55276 0 708200 -395.55276 -395.55276 -0.0072461228 -0.05941472 -0.020474687 0.058151039 -395.55276 0 708300 -395.55276 -395.55276 -5.908826e-05 0.00023016367 0.00011540642 -0.00052283487 -395.55276 0 708400 -395.55276 -395.55276 8.4988869e-06 1.8342171e-06 -3.6481331e-06 2.7310577e-05 -395.55276 0 708500 -395.55276 -395.55276 -2.6504886e-09 9.6984869e-09 -9.9439428e-09 -7.7060098e-09 -395.55276 0 708593 -395.55276 -395.55276 -2.171963e-09 1.1506008e-10 -1.0550503e-09 -5.5758989e-09 -395.55276 0 Loop time of 1.16072 on 1 procs for 825 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.55159156 -395.552758936 -395.552758936 Force two-norm initial, final = 0.483875 6.26523e-12 Force max component initial, final = 0.379355 4.87857e-12 Final line search alpha, max atom move = 1 4.87857e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98197 | 0.98197 | 0.98197 | 0.0 | 84.60 Neigh | 0.024126 | 0.024126 | 0.024126 | 0.0 | 2.08 Comm | 0.026435 | 0.026435 | 0.026435 | 0.0 | 2.28 Output | 0.016793 | 0.016793 | 0.016793 | 0.0 | 1.45 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.08 Other | | 0.1105 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708593 -395.63815 -395.63815 -162.14519 184.68152 -26.768171 -644.34892 -395.63815 0 708600 -395.63964 -395.63964 -46.587428 -41.123916 -77.924019 -20.71435 -395.63964 0 708700 -395.64061 -395.64061 -0.7808219 -2.3045986 -8.0775926 8.0397256 -395.64061 0 708800 -395.64061 -395.64061 -0.54918478 -0.42628974 -0.18537059 -1.035894 -395.64061 0 708900 -395.64061 -395.64061 -0.044067189 -0.030913374 -0.057163724 -0.04412447 -395.64061 0 709000 -395.64061 -395.64061 -3.2673272e-07 7.603794e-06 2.1818537e-05 -3.0402529e-05 -395.64061 0 709100 -395.64061 -395.64061 3.1322713e-08 2.5312675e-08 3.3942653e-08 3.471281e-08 -395.64061 0 709192 -395.64061 -395.64061 3.4757222e-10 5.6797496e-09 5.2733954e-09 -9.9104283e-09 -395.64061 0 Loop time of 0.682866 on 1 procs for 599 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 = -395.63815032 -395.640607657 -395.640607657 Force two-norm initial, final = 0.602541 1.10873e-11 Force max component initial, final = 0.563586 8.66911e-12 Final line search alpha, max atom move = 1 8.66911e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57342 | 0.57342 | 0.57342 | 0.0 | 83.97 Neigh | 0.025777 | 0.025777 | 0.025777 | 0.0 | 3.77 Comm | 0.020701 | 0.020701 | 0.020701 | 0.0 | 3.03 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.10 Other | | 0.06214 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709192 -395.75087 -395.75087 -206.42714 154.68696 -10.633508 -763.33486 -395.75087 0 709200 -395.75306 -395.75306 -12.841089 94.466935 4.4145363 -137.40474 -395.75306 0 709300 -395.75424 -395.75424 -0.85625105 -1.5967484 3.1458827 -4.1178874 -395.75424 0 709400 -395.75425 -395.75425 2.0440531 -1.0316961 3.9965294 3.167326 -395.75425 0 709500 -395.75425 -395.75425 0.61280283 0.28276468 0.81991795 0.73572585 -395.75425 0 709600 -395.75425 -395.75425 0.012293394 -0.12196939 -0.0097474876 0.16859706 -395.75425 0 709700 -395.75425 -395.75425 0.070058679 0.059919118 0.030485305 0.11977162 -395.75425 0 709800 -395.75425 -395.75425 0.0013425117 -0.0033124589 0.00394441 0.0033955839 -395.75425 0 709900 -395.75425 -395.75425 0.00014439886 0.0036130654 0.0048039808 -0.0079838497 -395.75425 0 710000 -395.75425 -395.75425 -8.2404484e-08 -1.6824679e-06 -2.1386117e-06 3.5738661e-06 -395.75425 0 710083 -395.75425 -395.75425 -3.0073892e-10 3.7110434e-09 1.4108114e-09 -6.0240716e-09 -395.75425 0 Loop time of 0.988739 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.750865449 -395.754247822 -395.754247822 Force two-norm initial, final = 0.702675 8.08201e-12 Force max component initial, final = 0.667451 5.26793e-12 Final line search alpha, max atom move = 1 5.26793e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83987 | 0.83987 | 0.83987 | 0.0 | 84.94 Neigh | 0.029443 | 0.029443 | 0.029443 | 0.0 | 2.98 Comm | 0.028827 | 0.028827 | 0.028827 | 0.0 | 2.92 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.10 Other | | 0.08939 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710083 -395.8855 -395.8855 -188.55563 217.40259 17.237178 -800.30665 -395.8855 0 710100 -395.88868 -395.88868 294.22113 28.490904 207.79052 646.38198 -395.88868 0 710200 -395.88924 -395.88924 0.023702763 -0.99744905 0.079422282 0.98913505 -395.88924 0 710300 -395.88924 -395.88924 -0.24411736 0.042622963 -2.2020202 1.4270452 -395.88924 0 710400 -395.88924 -395.88924 -0.66752146 -0.24679998 -0.75296435 -1.0028 -395.88924 0 710500 -395.88924 -395.88924 0.0078509746 -0.060616369 -0.083323386 0.16749268 -395.88924 0 710600 -395.88924 -395.88924 0.0002255556 5.7039062e-05 0.00018365814 0.00043596961 -395.88924 0 710675 -395.88924 -395.88924 2.9339163e-05 -3.6760348e-05 0.00011690787 7.8699702e-06 -395.88924 0 Loop time of 0.707292 on 1 procs for 592 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 = -395.885504708 -395.889238802 -395.889238802 Force two-norm initial, final = 0.750823 1.08875e-07 Force max component initial, final = 0.699546 1.02164e-07 Final line search alpha, max atom move = 1 1.02164e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58979 | 0.58979 | 0.58979 | 0.0 | 83.39 Neigh | 0.031901 | 0.031901 | 0.031901 | 0.0 | 4.51 Comm | 0.021251 | 0.021251 | 0.021251 | 0.0 | 3.00 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.09 Other | | 0.06356 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710675 -396.03423 -396.03423 -143.03541 311.38128 54.114225 -794.60175 -396.03423 0 710700 -396.03767 -396.03767 -23.969559 16.441408 -100.57606 12.225971 -396.03767 0 710800 -396.03801 -396.03801 -2.1961709 -3.5179548 -4.2953227 1.2247647 -396.03801 0 710900 -396.03801 -396.03801 4.1352866 5.4878377 2.1719094 4.7461128 -396.03801 0 711000 -396.03801 -396.03801 0.54645596 -0.2015043 2.0168325 -0.17596028 -396.03801 0 711100 -396.03801 -396.03801 0.10222204 0.082573337 0.091002955 0.13308983 -396.03801 0 711200 -396.03801 -396.03801 -0.0005467784 -0.00022324746 -7.437321e-05 -0.0013427145 -396.03801 0 711300 -396.03801 -396.03801 1.9331511e-05 1.6207733e-05 -7.6953115e-06 4.9482112e-05 -396.03801 0 711400 -396.03801 -396.03801 -7.6776952e-07 -1.2210407e-05 -1.1507715e-06 1.105787e-05 -396.03801 0 711465 -396.03801 -396.03801 -4.9307077e-08 -8.4062997e-08 -4.6020481e-08 -1.7837755e-08 -396.03801 0 Loop time of 0.919715 on 1 procs for 790 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 = -396.034232345 -396.038012883 -396.038012883 Force two-norm initial, final = 0.775561 8.55507e-11 Force max component initial, final = 0.694366 7.34255e-11 Final line search alpha, max atom move = 1 7.34255e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78112 | 0.78112 | 0.78112 | 0.0 | 84.93 Neigh | 0.029528 | 0.029528 | 0.029528 | 0.0 | 3.21 Comm | 0.026321 | 0.026321 | 0.026321 | 0.0 | 2.86 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.09 Other | | 0.08169 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711465 -396.18827 -396.18827 -104.19706 383.93543 93.978958 -790.50558 -396.18827 0 711500 -396.19195 -396.19195 17.441829 -135.07231 -46.553671 233.95147 -396.19195 0 711600 -396.19209 -396.19209 1.5195004 -1.7529776 6.5463377 -0.23485893 -396.19209 0 711700 -396.19209 -396.19209 -0.55883518 -0.32996678 1.2729943 -2.6195331 -396.19209 0 711800 -396.19209 -396.19209 -0.22969698 0.41814877 -1.0809376 -0.02630205 -396.19209 0 711900 -396.19209 -396.19209 0.00044247504 0.00060163754 0.00040438639 0.00032140119 -396.19209 0 712000 -396.19209 -396.19209 1.0637566e-07 3.7291653e-07 2.3722559e-07 -2.9101514e-07 -396.19209 0 712100 -396.19209 -396.19209 -1.9689237e-08 1.5199824e-08 5.3669469e-08 -1.27937e-07 -396.19209 0 712179 -396.19209 -396.19209 3.4493657e-09 -3.762483e-09 1.105725e-08 3.0533299e-09 -396.19209 0 Loop time of 0.948969 on 1 procs for 714 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 = -396.188270532 -396.192091624 -396.192091624 Force two-norm initial, final = 0.801532 1.131e-11 Force max component initial, final = 0.690647 9.65948e-12 Final line search alpha, max atom move = 1 9.65948e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79945 | 0.79945 | 0.79945 | 0.0 | 84.24 Neigh | 0.03375 | 0.03375 | 0.03375 | 0.0 | 3.56 Comm | 0.024804 | 0.024804 | 0.024804 | 0.0 | 2.61 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.08 Other | | 0.09003 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 66 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 : 712179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712179 -396.34004 -396.34004 -115.52389 374.28377 122.58007 -843.43551 -396.34004 0 712200 -396.34391 -396.34391 146.37418 429.38686 -34.124541 43.860225 -396.34391 0 712300 -396.34419 -396.34419 -5.1689984 16.117365 -7.2873318 -24.337029 -396.34419 0 712400 -396.34425 -396.34425 0.36565691 0.81192436 -0.38815216 0.67319855 -396.34425 0 712500 -396.34425 -396.34425 0.36799601 0.67349496 0.16271736 0.2677757 -396.34425 0 712600 -396.34425 -396.34425 0.0016923003 0.0062973548 -0.0062025747 0.0049821209 -396.34425 0 712700 -396.34425 -396.34425 5.6082357e-05 5.4488248e-05 5.2159331e-05 6.1599493e-05 -396.34425 0 712800 -396.34425 -396.34425 1.0406427e-06 5.8733726e-07 9.3699139e-07 1.5975995e-06 -396.34425 0 712900 -396.34425 -396.34425 4.6492863e-10 1.5719028e-10 8.0479263e-10 4.3280298e-10 -396.34425 0 712921 -396.34425 -396.34425 4.7691993e-09 3.6642483e-09 8.3899325e-09 2.253417e-09 -396.34425 0 Loop time of 1.68538 on 1 procs for 742 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 = -396.340039116 -396.344245939 -396.344245939 Force two-norm initial, final = 0.843289 8.44003e-12 Force max component initial, final = 0.736784 7.32807e-12 Final line search alpha, max atom move = 1 7.32807e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3573 | 1.3573 | 1.3573 | 0.0 | 80.54 Neigh | 0.10671 | 0.10671 | 0.10671 | 0.0 | 6.33 Comm | 0.050074 | 0.050074 | 0.050074 | 0.0 | 2.97 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.05 Other | | 0.1703 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712921 -396.48499 -396.48499 -179.63616 248.20932 132.58316 -919.70096 -396.48499 0 713000 -396.48903 -396.48903 -1.290318 -21.956722 -1.8322739 19.918042 -396.48903 0 713100 -396.4891 -396.4891 0.78734249 0.65089885 1.2605838 0.45054483 -396.4891 0 713200 -396.4891 -396.4891 0.29091771 -0.47040711 -1.0642855 2.4074457 -396.4891 0 713300 -396.4891 -396.4891 -0.0092579885 0.045005434 -0.0043907601 -0.06838864 -396.4891 0 713400 -396.4891 -396.4891 0.13494331 0.21272891 0.048671427 0.14342961 -396.4891 0 713495 -396.4891 -396.4891 -0.0001546943 -0.0023810987 0.0031154686 -0.0011984528 -396.4891 0 Loop time of 0.607525 on 1 procs for 574 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.484991332 -396.489100734 -396.489100734 Force two-norm initial, final = 0.868414 3.65802e-06 Force max component initial, final = 0.803287 2.72055e-06 Final line search alpha, max atom move = 1 2.72055e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49607 | 0.49607 | 0.49607 | 0.0 | 81.65 Neigh | 0.041372 | 0.041372 | 0.041372 | 0.0 | 6.81 Comm | 0.018532 | 0.018532 | 0.018532 | 0.0 | 3.05 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.09 Other | | 0.05093 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713495 -396.61528 -396.61528 -176.61375 109.06395 168.524 -807.4292 -396.61528 0 713500 -396.61697 -396.61697 -39.512552 104.90888 -53.489911 -169.95662 -396.61697 0 713600 -396.61777 -396.61777 -11.466939 -2.9830561 -10.253539 -21.164221 -396.61777 0 713700 -396.61777 -396.61777 -0.067630624 0.52672289 0.34069238 -1.0703071 -396.61777 0 713800 -396.61777 -396.61777 -0.20939496 -0.1178503 -0.024693937 -0.48564063 -396.61777 0 713900 -396.61777 -396.61777 0.24716847 0.19890724 0.25001455 0.2925836 -396.61777 0 714000 -396.61777 -396.61777 -0.00010330225 0.0016236057 -0.0029985576 0.0010650451 -396.61777 0 714100 -396.61777 -396.61777 -6.957174e-05 -5.5928191e-05 -0.0001051764 -4.7610633e-05 -396.61777 0 714200 -396.61777 -396.61777 1.2630306e-08 -5.871716e-08 6.8325051e-08 2.8283025e-08 -396.61777 0 714300 -396.61777 -396.61777 -6.8112891e-08 -4.73872e-08 -8.6197231e-08 -7.0754242e-08 -396.61777 0 714330 -396.61777 -396.61777 -1.7418948e-08 -1.8891144e-08 -9.060398e-09 -2.4305301e-08 -396.61777 0 Loop time of 1.00518 on 1 procs for 835 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.615283697 -396.617771755 -396.617771755 Force two-norm initial, final = 0.745634 3.68484e-11 Force max component initial, final = 0.705107 2.12308e-11 Final line search alpha, max atom move = 1 2.12308e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84599 | 0.84599 | 0.84599 | 0.0 | 84.16 Neigh | 0.039906 | 0.039906 | 0.039906 | 0.0 | 3.97 Comm | 0.031317 | 0.031317 | 0.031317 | 0.0 | 3.12 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.08 Other | | 0.08694 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714330 -396.72057 -396.72057 -182.45695 -63.310038 196.70659 -680.7674 -396.72057 0 714400 -396.72219 -396.72219 -26.228834 -59.879034 8.2783578 -27.085825 -396.72219 0 714500 -396.72221 -396.72221 -0.47590504 -0.05314365 0.082860517 -1.457432 -396.72221 0 714600 -396.72221 -396.72221 -0.071528266 0.091506702 -0.23387813 -0.072213367 -396.72221 0 714700 -396.72221 -396.72221 0.13965819 0.13013548 0.10007887 0.18876022 -396.72221 0 714800 -396.72221 -396.72221 0.0011447105 0.00093187388 0.0008284888 0.0016737689 -396.72221 0 714900 -396.72221 -396.72221 8.139864e-06 1.1028159e-05 8.532074e-06 4.8593588e-06 -396.72221 0 715000 -396.72221 -396.72221 2.9400416e-07 3.0274643e-07 3.0034788e-07 2.7891818e-07 -396.72221 0 715080 -396.72221 -396.72221 7.7892887e-09 1.4817474e-08 -1.4025776e-08 2.2576168e-08 -396.72221 0 Loop time of 1.56509 on 1 procs for 750 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.720570055 -396.722214446 -396.722214446 Force two-norm initial, final = 0.634286 2.78801e-11 Force max component initial, final = 0.594414 1.97164e-11 Final line search alpha, max atom move = 1 1.97164e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3448 | 1.3448 | 1.3448 | 0.0 | 85.92 Neigh | 0.038821 | 0.038821 | 0.038821 | 0.0 | 2.48 Comm | 0.043278 | 0.043278 | 0.043278 | 0.0 | 2.77 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.05 Other | | 0.1373 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715080 -396.79902 -396.79902 -227.63712 -273.9168 190.33334 -599.3279 -396.79902 0 715100 -396.80009 -396.80009 34.399419 157.31644 15.803181 -69.921365 -396.80009 0 715200 -396.80042 -396.80042 -9.2603299 -9.9565977 11.117153 -28.941545 -396.80042 0 715300 -396.80043 -396.80043 -1.1756946 -0.96138007 -1.0536494 -1.5120544 -396.80043 0 715400 -396.80043 -396.80043 -1.5546752 -1.6822662 -1.7424853 -1.2392741 -396.80043 0 715500 -396.80043 -396.80043 0.43807881 0.33437634 0.68443853 0.29542155 -396.80043 0 715600 -396.80043 -396.80043 0.043960036 0.046035897 0.035905284 0.049938926 -396.80043 0 715700 -396.80043 -396.80043 0.0001028078 0.00029464569 3.6331439e-05 -2.2553728e-05 -396.80043 0 715800 -396.80043 -396.80043 1.5369863e-05 0.00012546137 0.00012523003 -0.00020458181 -396.80043 0 715900 -396.80043 -396.80043 -1.4616288e-09 1.4269807e-08 -9.47826e-09 -9.1764338e-09 -396.80043 0 715946 -396.80043 -396.80043 -5.9249516e-09 -1.1542723e-08 -4.5701727e-09 -1.6619589e-09 -396.80043 0 Loop time of 1.32629 on 1 procs for 866 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.799019893 -396.80042883 -396.80042883 Force two-norm initial, final = 0.609404 1.42997e-11 Force max component initial, final = 0.523228 1.00761e-11 Final line search alpha, max atom move = 1 1.00761e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0771 | 1.0771 | 1.0771 | 0.0 | 81.21 Neigh | 0.074693 | 0.074693 | 0.074693 | 0.0 | 5.63 Comm | 0.051114 | 0.051114 | 0.051114 | 0.0 | 3.85 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.07 Other | | 0.1223 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715946 -396.85334 -396.85334 -259.65898 -462.62772 173.55268 -489.9019 -396.85334 0 716000 -396.85435 -396.85435 11.027845 0.48800023 17.546303 15.049233 -396.85435 0 716100 -396.85441 -396.85441 1.3839949 -3.7327265 3.0434935 4.8412179 -396.85441 0 716200 -396.85441 -396.85441 -1.425247 -1.5192558 -0.97301809 -1.7834672 -396.85441 0 716300 -396.85441 -396.85441 -2.2410282 -1.4492992 -2.3089592 -2.9648261 -396.85441 0 716400 -396.85441 -396.85441 0.16909108 0.52932211 -0.14979796 0.12774909 -396.85441 0 716500 -396.85441 -396.85441 0.11249202 0.19470572 0.047323681 0.09544667 -396.85441 0 716600 -396.85441 -396.85441 -0.039113173 -0.000566511 -0.0079900292 -0.10878298 -396.85441 0 716700 -396.85441 -396.85441 0.0094025997 0.09938162 -0.073898559 0.0027247387 -396.85441 0 716800 -396.85441 -396.85441 4.7759975e-05 0.00014421245 0.00014091068 -0.0001418432 -396.85441 0 716900 -396.85441 -396.85441 1.2239033e-06 -1.0722743e-05 4.8671755e-05 -3.4277302e-05 -396.85441 0 717000 -396.85441 -396.85441 -3.6571926e-07 4.154854e-07 -1.2476409e-07 -1.3878791e-06 -396.85441 0 717100 -396.85441 -396.85441 -1.7745807e-08 4.4693209e-09 -4.7351875e-08 -1.0354869e-08 -396.85441 0 717122 -396.85441 -396.85441 -6.8053612e-09 -1.882155e-09 -5.0046475e-09 -1.3529281e-08 -396.85441 0 Loop time of 1.33752 on 1 procs for 1176 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.853344433 -396.854414988 -396.854414988 Force two-norm initial, final = 0.615112 1.7768e-11 Force max component initial, final = 0.427615 1.18093e-11 Final line search alpha, max atom move = 1 1.18093e-11 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1372 | 1.1372 | 1.1372 | 0.0 | 85.02 Neigh | 0.037627 | 0.037627 | 0.037627 | 0.0 | 2.81 Comm | 0.056105 | 0.056105 | 0.056105 | 0.0 | 4.19 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.09 Other | | 0.1051 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717122 -396.88492 -396.88492 -181.70097 -524.94122 231.94676 -252.10847 -396.88492 0 717200 -396.88529 -396.88529 0.19053194 17.044251 7.8625885 -24.335244 -396.88529 0 717300 -396.8853 -396.8853 0.046781057 2.4128213 -0.99565031 -1.2768278 -396.8853 0 717400 -396.8853 -396.8853 -0.14824148 0.24636154 -0.81595833 0.12487234 -396.8853 0 717500 -396.8853 -396.8853 0.13486821 0.12895151 0.13297829 0.14267482 -396.8853 0 717521 -396.8853 -396.8853 0.010842129 0.0047926354 0.0096463802 0.018087371 -396.8853 0 Loop time of 0.462203 on 1 procs for 399 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 = -396.884924622 -396.885300817 -396.885300817 Force two-norm initial, final = 0.549524 2.40945e-05 Force max component initial, final = 0.458103 1.57837e-05 Final line search alpha, max atom move = 1 1.57837e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37599 | 0.37599 | 0.37599 | 0.0 | 81.35 Neigh | 0.020174 | 0.020174 | 0.020174 | 0.0 | 4.36 Comm | 0.011907 | 0.011907 | 0.011907 | 0.0 | 2.58 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.09 Other | | 0.05362 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 44 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 : 717521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717521 -396.89253 -396.89253 -63.364875 -485.711 315.45563 -19.839256 -396.89253 0 717600 -396.89266 -396.89266 -0.76092058 -1.6201343 -0.50645401 -0.15617341 -396.89266 0 717700 -396.89266 -396.89266 -2.1021417 -2.8012235 -0.99954308 -2.5056584 -396.89266 0 717800 -396.89266 -396.89266 -0.37255859 0.51670319 -0.48642031 -1.1479587 -396.89266 0 717900 -396.89266 -396.89266 -0.11317334 -0.22551097 0.91066002 -1.0246691 -396.89266 0 718000 -396.89266 -396.89266 0.00012124326 0.011244915 -0.0077310676 -0.003150118 -396.89266 0 718100 -396.89266 -396.89266 1.8467218e-07 -4.8842961e-06 2.4007174e-05 -1.8568861e-05 -396.89266 0 718200 -396.89266 -396.89266 7.9837864e-08 1.0004992e-07 1.0818576e-07 3.1277912e-08 -396.89266 0 718278 -396.89266 -396.89266 -1.5004768e-09 -2.460602e-09 2.5715153e-11 -2.0665436e-09 -396.89266 0 Loop time of 0.994169 on 1 procs for 757 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 = -396.892528428 -396.892659685 -396.892659685 Force two-norm initial, final = 0.505807 4.55287e-12 Force max component initial, final = 0.42381 2.14765e-12 Final line search alpha, max atom move = 1 2.14765e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8648 | 0.8648 | 0.8648 | 0.0 | 86.99 Neigh | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.08 Comm | 0.03925 | 0.03925 | 0.03925 | 0.0 | 3.95 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.09 Other | | 0.08826 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 718278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718278 -396.87558 -396.87558 30.681458 -404.95695 380.86232 116.139 -396.87558 0 718300 -396.87571 -396.87571 1.5217131 -8.6204271 30.473474 -17.287908 -396.87571 0 718400 -396.87572 -396.87572 0.06257382 0.17320604 -0.31224302 0.32675844 -396.87572 0 718500 -396.87572 -396.87572 0.12966636 0.15440056 -0.12866914 0.36326766 -396.87572 0 718600 -396.87572 -396.87572 0.16109792 0.35326652 -0.25326902 0.38329628 -396.87572 0 718700 -396.87572 -396.87572 0.002690637 0.010995342 -0.027010967 0.024087537 -396.87572 0 718800 -396.87572 -396.87572 0.0079290975 0.0059123814 0.010006716 0.0078681951 -396.87572 0 718893 -396.87572 -396.87572 -4.7037346e-05 -4.603694e-05 -7.345368e-05 -2.1621417e-05 -396.87572 0 Loop time of 0.734178 on 1 procs for 615 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 = -396.875581077 -396.875718924 -396.875718924 Force two-norm initial, final = 0.495764 8.22897e-08 Force max component initial, final = 0.353332 6.40721e-08 Final line search alpha, max atom move = 1 6.40721e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63235 | 0.63235 | 0.63235 | 0.0 | 86.13 Neigh | 0.0081244 | 0.0081244 | 0.0081244 | 0.0 | 1.11 Comm | 0.02184 | 0.02184 | 0.02184 | 0.0 | 2.97 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.10 Other | | 0.07095 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 718893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718893 -396.83451 -396.83451 120.81012 -298.42755 421.35888 239.49904 -396.83451 0 718900 -396.83468 -396.83468 -2.3764251 -29.951456 27.14304 -4.3208591 -396.83468 0 719000 -396.83473 -396.83473 -1.3249797 -1.6539284 -2.1467919 -0.17421866 -396.83473 0 719100 -396.83473 -396.83473 0.1522114 0.18353964 0.12440529 0.14868928 -396.83473 0 719200 -396.83473 -396.83473 0.0081208148 0.0078691735 0.011432014 0.0050612573 -396.83473 0 719300 -396.83473 -396.83473 -3.7046682e-07 -4.2368495e-06 -3.9866911e-06 7.1121401e-06 -396.83473 0 719400 -396.83473 -396.83473 -4.0539831e-09 1.2623385e-08 -7.2803942e-09 -1.750494e-08 -396.83473 0 719424 -396.83473 -396.83473 -3.7856337e-09 -1.5946696e-10 -1.0035105e-08 -1.1623294e-09 -396.83473 0 Loop time of 0.630116 on 1 procs for 531 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.834509395 -396.834729104 -396.834729104 Force two-norm initial, final = 0.497925 1.09919e-11 Force max component initial, final = 0.36765 8.75424e-12 Final line search alpha, max atom move = 1 8.75424e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53811 | 0.53811 | 0.53811 | 0.0 | 85.40 Neigh | 0.012765 | 0.012765 | 0.012765 | 0.0 | 2.03 Comm | 0.018987 | 0.018987 | 0.018987 | 0.0 | 3.01 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.10 Other | | 0.05946 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719424 -396.77489 -396.77489 256.89023 -136.92919 429.74817 477.8517 -396.77489 0 719500 -396.77568 -396.77568 -8.6443949 -3.0132515 -16.79278 -6.1271528 -396.77568 0 719600 -396.77569 -396.77569 -1.9806932 0.10400528 -4.9909827 -1.0551022 -396.77569 0 719700 -396.77569 -396.77569 -1.6676119 -3.8673123 -2.5758828 1.4403594 -396.77569 0 719800 -396.77569 -396.77569 -0.40224997 -0.57993216 -0.4556016 -0.17121613 -396.77569 0 719900 -396.77569 -396.77569 0.032684947 -0.0095234991 0.058531295 0.049047044 -396.77569 0 720000 -396.77569 -396.77569 -0.25006731 -0.21782711 -0.25042441 -0.28195042 -396.77569 0 720100 -396.77569 -396.77569 0.0053420623 0.00096522485 0.025281934 -0.010220972 -396.77569 0 720200 -396.77569 -396.77569 -0.00011553494 -0.00012250303 9.2150685e-05 -0.00031625246 -396.77569 0 720300 -396.77569 -396.77569 -1.6460874e-08 7.4983208e-08 -2.4067335e-07 1.1630752e-07 -396.77569 0 720400 -396.77569 -396.77569 -1.0733963e-07 -8.4655116e-08 -1.0511558e-07 -1.3224818e-07 -396.77569 0 720500 -396.77569 -396.77569 1.0646382e-09 1.2388156e-09 8.4897777e-10 1.1061214e-09 -396.77569 0 720520 -396.77569 -396.77569 -3.2425434e-09 -5.5387654e-09 -3.8588678e-09 -3.2999696e-10 -396.77569 0 Loop time of 1.34813 on 1 procs for 1096 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.774890184 -396.775694336 -396.775694336 Force two-norm initial, final = 0.581528 6.105e-12 Force max component initial, final = 0.416974 4.8349e-12 Final line search alpha, max atom move = 1 4.8349e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1418 | 1.1418 | 1.1418 | 0.0 | 84.69 Neigh | 0.035399 | 0.035399 | 0.035399 | 0.0 | 2.63 Comm | 0.044393 | 0.044393 | 0.044393 | 0.0 | 3.29 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.02 Modify | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 0.10 Other | | 0.125 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720520 -396.71065 -396.71065 359.49998 -29.810311 390.00115 718.30909 -396.71065 0 720600 -396.71265 -396.71265 -31.501121 -11.735829 -18.520373 -64.247161 -396.71265 0 720700 -396.71267 -396.71267 -9.7738243 -11.88008 -5.4451196 -11.996273 -396.71267 0 720800 -396.71267 -396.71267 -0.36131865 -0.94402261 0.085940326 -0.22587367 -396.71267 0 720900 -396.71267 -396.71267 0.0018004226 -0.0028865949 0.0051698969 0.0031179658 -396.71267 0 721000 -396.71267 -396.71267 2.3297619e-06 -9.7807606e-06 -4.0710623e-07 1.7177153e-05 -396.71267 0 721100 -396.71267 -396.71267 3.5363744e-06 2.0966774e-06 1.9657836e-06 6.5466623e-06 -396.71267 0 721111 -396.71267 -396.71267 -1.5139224e-08 -2.8291752e-09 -1.5736895e-08 -2.6851601e-08 -396.71267 0 Loop time of 0.758024 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.710649292 -396.712673109 -396.712673109 Force two-norm initial, final = 0.73191 1.552e-10 Force max component initial, final = 0.626905 3.75528e-11 Final line search alpha, max atom move = 1 3.75528e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6132 | 0.6132 | 0.6132 | 0.0 | 80.89 Neigh | 0.05031 | 0.05031 | 0.05031 | 0.0 | 6.64 Comm | 0.024411 | 0.024411 | 0.024411 | 0.0 | 3.22 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.10 Other | | 0.06922 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721111 -396.65332 -396.65332 266.44389 -164.83134 312.42922 651.73379 -396.65332 0 721200 -396.65502 -396.65502 0.43463653 -9.0199681 6.2274366 4.0964411 -396.65502 0 721300 -396.65502 -396.65502 -0.38025585 -0.058025242 -1.69949 0.61674771 -396.65502 0 721400 -396.65502 -396.65502 0.10264881 0.13878891 0.28934045 -0.12018293 -396.65502 0 721500 -396.65502 -396.65502 -0.11476098 -0.1168279 -0.12446008 -0.10299495 -396.65502 0 721600 -396.65502 -396.65502 0.0043917703 0.023400031 0.036654283 -0.046879003 -396.65502 0 721700 -396.65502 -396.65502 0.0034393251 0.00050739755 0.0087726866 0.001037891 -396.65502 0 721800 -396.65502 -396.65502 0.0024991671 -0.0010029103 0.013665583 -0.0051651711 -396.65502 0 721900 -396.65502 -396.65502 -1.0601467e-05 -0.0002470333 0.00019554368 1.9685222e-05 -396.65502 0 722000 -396.65502 -396.65502 2.1543251e-08 2.3742438e-08 3.2672203e-08 8.215113e-09 -396.65502 0 722017 -396.65502 -396.65502 -1.4400465e-09 -2.4441346e-08 5.3735016e-09 1.4747705e-08 -396.65502 0 Loop time of 1.1522 on 1 procs for 906 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 = -396.653322559 -396.655021353 -396.655021353 Force two-norm initial, final = 0.663392 3.111e-11 Force max component initial, final = 0.568947 2.13443e-11 Final line search alpha, max atom move = 1 2.13443e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98854 | 0.98854 | 0.98854 | 0.0 | 85.80 Neigh | 0.025046 | 0.025046 | 0.025046 | 0.0 | 2.17 Comm | 0.033126 | 0.033126 | 0.033126 | 0.0 | 2.87 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.09 Other | | 0.1042 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 722017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722017 -396.604 -396.604 121.58705 -339.62825 225.27813 479.11127 -396.604 0 722100 -396.60492 -396.60492 0.01857833 6.5257298 -0.58442581 -5.885569 -396.60492 0 722200 -396.60492 -396.60492 -0.69825502 -0.4340602 -0.71961022 -0.94109463 -396.60492 0 722300 -396.60492 -396.60492 -0.6569411 0.24322086 -1.5059867 -0.70805748 -396.60492 0 722400 -396.60492 -396.60492 0.51458461 -2.070976 1.9834352 1.6312946 -396.60492 0 722500 -396.60492 -396.60492 0.0017067626 -0.052500932 -0.023061418 0.080682637 -396.60492 0 722600 -396.60492 -396.60492 2.5150348e-05 0.00019775724 1.4598693e-05 -0.00013690489 -396.60492 0 722700 -396.60492 -396.60492 -2.6708104e-07 2.772885e-06 -1.1437804e-06 -2.4303477e-06 -396.60492 0 722800 -396.60492 -396.60492 6.5240743e-08 -1.2151626e-07 2.2274041e-07 9.4498074e-08 -396.60492 0 722885 -396.60492 -396.60492 -1.780051e-09 -3.423365e-10 -4.5400639e-09 -4.577527e-10 -396.60492 0 Loop time of 1.0584 on 1 procs for 868 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 = -396.603995149 -396.604923001 -396.604923001 Force two-norm initial, final = 0.558768 5.83454e-12 Force max component initial, final = 0.418334 3.96413e-12 Final line search alpha, max atom move = 1 3.96413e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89671 | 0.89671 | 0.89671 | 0.0 | 84.72 Neigh | 0.024702 | 0.024702 | 0.024702 | 0.0 | 2.33 Comm | 0.030484 | 0.030484 | 0.030484 | 0.0 | 2.88 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.10 Other | | 0.1053 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722885 -396.56504 -396.56504 36.556467 -345.39785 140.02393 315.04332 -396.56504 0 722900 -396.56537 -396.56537 93.928146 85.557098 114.72808 81.499264 -396.56537 0 723000 -396.56545 -396.56545 0.46901355 -2.5250972 1.5249754 2.4071625 -396.56545 0 723100 -396.56545 -396.56545 -2.1310203 -1.5610943 -0.60496782 -4.2269989 -396.56545 0 723200 -396.56545 -396.56545 0.37849785 1.3306002 0.80134952 -0.99645616 -396.56545 0 723300 -396.56545 -396.56545 -0.013401436 -0.045550295 -0.016272266 0.021618254 -396.56545 0 723377 -396.56545 -396.56545 0.00038830341 -0.00039476591 7.7643876e-05 0.0014820323 -396.56545 0 Loop time of 0.673852 on 1 procs for 492 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.56503939 -396.565449318 -396.565449318 Force two-norm initial, final = 0.431 1.79873e-06 Force max component initial, final = 0.301612 1.29398e-06 Final line search alpha, max atom move = 1 1.29398e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56893 | 0.56893 | 0.56893 | 0.0 | 84.43 Neigh | 0.021524 | 0.021524 | 0.021524 | 0.0 | 3.19 Comm | 0.017641 | 0.017641 | 0.017641 | 0.0 | 2.62 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.09 Other | | 0.06502 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 723377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723377 -396.54119 -396.54119 -3.8150421 -217.21276 53.744934 152.0227 -396.54119 0 723400 -396.54128 -396.54128 0.87788593 -0.44929071 4.8989299 -1.8159814 -396.54128 0 723500 -396.54129 -396.54129 1.00814 1.6574886 1.308253 0.058678224 -396.54129 0 723600 -396.54129 -396.54129 0.87517058 0.3397675 0.63642496 1.6493193 -396.54129 0 723700 -396.54129 -396.54129 1.1724844 2.1434293 0.87738259 0.49664145 -396.54129 0 723800 -396.54129 -396.54129 -0.018589013 0.056781363 -0.018734401 -0.093814003 -396.54129 0 723900 -396.54129 -396.54129 0.019886125 0.023240187 0.066084443 -0.029666255 -396.54129 0 724000 -396.54129 -396.54129 -0.0048832037 0.039871133 0.0046955248 -0.059216269 -396.54129 0 724100 -396.54129 -396.54129 2.0697478e-05 -0.0025601234 -0.0022699325 0.0048921484 -396.54129 0 724200 -396.54129 -396.54129 7.0953515e-07 -7.2819622e-06 5.8114528e-06 3.5991148e-06 -396.54129 0 724300 -396.54129 -396.54129 8.1951137e-09 -1.2522179e-08 2.1192817e-08 1.5914703e-08 -396.54129 0 724350 -396.54129 -396.54129 -1.6850931e-09 -1.5852908e-09 -3.3191822e-09 -1.5080623e-10 -396.54129 0 Loop time of 1.13767 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.541189891 -396.541294769 -396.541294769 Force two-norm initial, final = 0.23818 3.98516e-12 Force max component initial, final = 0.189684 2.8984e-12 Final line search alpha, max atom move = 1 2.8984e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98067 | 0.98067 | 0.98067 | 0.0 | 86.20 Neigh | 0.013468 | 0.013468 | 0.013468 | 0.0 | 1.18 Comm | 0.032977 | 0.032977 | 0.032977 | 0.0 | 2.90 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.10 Other | | 0.1092 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 724350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724350 -396.53568 -396.53568 -37.30416 -44.776555 -37.347928 -29.787997 -396.53568 0 724400 -396.5357 -396.5357 1.4271989 1.1294299 0.44713546 2.7050313 -396.5357 0 724500 -396.53571 -396.53571 0.28516427 -0.031355984 0.93024449 -0.043395693 -396.53571 0 724600 -396.53571 -396.53571 0.32652896 -0.24936842 1.0214119 0.2075434 -396.53571 0 724700 -396.53571 -396.53571 0.047618216 -0.088247549 0.10356561 0.12753659 -396.53571 0 724800 -396.53571 -396.53571 -0.013124246 -0.018567825 -0.029347756 0.0085428419 -396.53571 0 724900 -396.53571 -396.53571 -0.00037412267 -0.0006914055 0.00073507 -0.0011660325 -396.53571 0 725000 -396.53571 -396.53571 -9.3552753e-06 2.2311748e-05 -5.7466386e-05 7.0888122e-06 -396.53571 0 725100 -396.53571 -396.53571 3.2874373e-08 -1.4909386e-06 1.6163802e-06 -2.6818426e-08 -396.53571 0 725200 -396.53571 -396.53571 -4.1266495e-09 -4.353197e-09 -5.9195735e-09 -2.107178e-09 -396.53571 0 725267 -396.53571 -396.53571 1.7595992e-09 4.4781305e-09 8.7492549e-10 -7.4258435e-11 -396.53571 0 Loop time of 1.0138 on 1 procs for 917 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 = -396.535682129 -396.535706004 -396.535706004 Force two-norm initial, final = 0.0591971 5.84815e-12 Force max component initial, final = 0.0391019 3.91057e-12 Final line search alpha, max atom move = 1 3.91057e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88264 | 0.88264 | 0.88264 | 0.0 | 87.06 Neigh | 0.0050144 | 0.0050144 | 0.0050144 | 0.0 | 0.49 Comm | 0.028704 | 0.028704 | 0.028704 | 0.0 | 2.83 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.10 Other | | 0.0962 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 725267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725267 -396.54871 -396.54871 -75.042636 123.22486 -129.21512 -219.13765 -396.54871 0 725300 -396.5489 -396.5489 4.9736781 11.354193 0.08713902 3.4797028 -396.5489 0 725400 -396.54892 -396.54892 -0.082839261 0.29305799 -0.34036713 -0.20120864 -396.54892 0 725500 -396.54892 -396.54892 -0.12394414 -1.4508244 0.98537197 0.093620002 -396.54892 0 725600 -396.54892 -396.54892 -0.062033944 -0.34338264 -0.44025725 0.59753806 -396.54892 0 725700 -396.54892 -396.54892 -0.013897118 -0.12592866 0.045058884 0.039178423 -396.54892 0 725800 -396.54892 -396.54892 -0.00012160174 0.00011537485 -0.00023422492 -0.00024595515 -396.54892 0 725900 -396.54892 -396.54892 -8.4075778e-06 -6.5240767e-06 -4.0113654e-05 2.1414997e-05 -396.54892 0 726000 -396.54892 -396.54892 1.621543e-08 1.0934372e-06 4.8169042e-07 -1.5264814e-06 -396.54892 0 726091 -396.54892 -396.54892 -4.9388367e-09 -4.1647346e-09 -2.9424001e-09 -7.7093756e-09 -396.54892 0 Loop time of 0.778846 on 1 procs for 824 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 = -396.548709103 -396.548920021 -396.548920021 Force two-norm initial, final = 0.251321 8.73303e-12 Force max component initial, final = 0.19136 6.73241e-12 Final line search alpha, max atom move = 1 6.73241e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67109 | 0.67109 | 0.67109 | 0.0 | 86.17 Neigh | 0.016321 | 0.016321 | 0.016321 | 0.0 | 2.10 Comm | 0.022795 | 0.022795 | 0.022795 | 0.0 | 2.93 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.03 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.10 Other | | 0.06763 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 726091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726091 -396.57791 -396.57791 -130.55835 226.50883 -218.59356 -399.59031 -396.57791 0 726100 -396.57834 -396.57834 32.444197 21.386554 51.398269 24.547769 -396.57834 0 726200 -396.57856 -396.57856 2.8677937 0.32706223 5.5495351 2.7267836 -396.57856 0 726300 -396.57856 -396.57856 0.72837292 0.77017167 -0.012169516 1.4271166 -396.57856 0 726400 -396.57856 -396.57856 0.066328016 0.17513052 0.052246784 -0.02839325 -396.57856 0 726500 -396.57856 -396.57856 -0.0034850887 0.0053827399 2.4935466e-05 -0.015862941 -396.57856 0 726600 -396.57856 -396.57856 6.3715582e-06 -0.00014720936 -5.3284197e-05 0.00021960823 -396.57856 0 726666 -396.57856 -396.57856 9.6820774e-07 1.3567735e-06 6.385396e-07 9.0931011e-07 -396.57856 0 Loop time of 0.591581 on 1 procs for 575 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.577907153 -396.578561997 -396.578561997 Force two-norm initial, final = 0.451949 1.60006e-09 Force max component initial, final = 0.348916 1.18439e-09 Final line search alpha, max atom move = 1 1.18439e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49657 | 0.49657 | 0.49657 | 0.0 | 83.94 Neigh | 0.023096 | 0.023096 | 0.023096 | 0.0 | 3.90 Comm | 0.017898 | 0.017898 | 0.017898 | 0.0 | 3.03 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.09 Other | | 0.05334 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 726666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726666 -396.62056 -396.62056 -238.1261 170.02597 -309.01839 -575.38589 -396.62056 0 726700 -396.62186 -396.62186 14.909814 14.779711 9.9095379 20.040194 -396.62186 0 726800 -396.62194 -396.62194 -1.4546384 9.6628109 -10.662983 -3.3637428 -396.62194 0 726900 -396.62194 -396.62194 -0.69832388 -0.27168502 -0.12240179 -1.7008848 -396.62194 0 727000 -396.62194 -396.62194 -0.0098980124 -0.020397677 0.044340069 -0.053636428 -396.62194 0 727100 -396.62194 -396.62194 9.8444411e-05 0.0015110391 3.8340634e-05 -0.0012540465 -396.62194 0 727200 -396.62194 -396.62194 3.3607928e-06 -5.65175e-06 1.5174261e-06 1.4216702e-05 -396.62194 0 727300 -396.62194 -396.62194 -4.3723625e-08 4.3856432e-09 -5.7906153e-09 -1.297659e-07 -396.62194 0 727332 -396.62194 -396.62194 -1.4643542e-09 -2.4492246e-09 -3.3503198e-09 1.4064819e-09 -396.62194 0 Loop time of 0.664197 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 = -396.620564656 -396.621939701 -396.621939701 Force two-norm initial, final = 0.602236 7.93774e-12 Force max component initial, final = 0.502361 2.92478e-12 Final line search alpha, max atom move = 1 2.92478e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56024 | 0.56024 | 0.56024 | 0.0 | 84.35 Neigh | 0.025047 | 0.025047 | 0.025047 | 0.0 | 3.77 Comm | 0.020018 | 0.020018 | 0.020018 | 0.0 | 3.01 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.10 Other | | 0.05807 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727332 -396.67523 -396.67523 -350.72933 50.128548 -395.21842 -707.09812 -396.67523 0 727400 -396.67725 -396.67725 -34.446688 -44.749811 -30.928704 -27.661548 -396.67725 0 727500 -396.67733 -396.67733 -0.76654996 -3.4005119 -0.91006628 2.0109283 -396.67733 0 727600 -396.67733 -396.67733 -0.34209349 -1.5831475 1.2326825 -0.67581549 -396.67733 0 727700 -396.67733 -396.67733 2.5286821 2.4274487 2.7485144 2.4100832 -396.67733 0 727800 -396.67733 -396.67733 -0.0039473735 0.033240171 -0.035319077 -0.0097632143 -396.67733 0 727851 -396.67733 -396.67733 0.00036275309 0.00034313595 0.00037216196 0.00037296135 -396.67733 0 Loop time of 0.5534 on 1 procs for 519 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.67522936 -396.677333091 -396.677333091 Force two-norm initial, final = 0.726284 6.47378e-07 Force max component initial, final = 0.617235 3.25569e-07 Final line search alpha, max atom move = 1 3.25569e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.442 | 0.442 | 0.442 | 0.0 | 79.87 Neigh | 0.046402 | 0.046402 | 0.046402 | 0.0 | 8.38 Comm | 0.017812 | 0.017812 | 0.017812 | 0.0 | 3.22 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.09 Other | | 0.0466 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727851 -396.73705 -396.73705 -321.18613 94.335117 -464.14285 -593.75066 -396.73705 0 727900 -396.73836 -396.73836 16.289151 30.790811 10.582729 7.4939113 -396.73836 0 728000 -396.73845 -396.73845 -3.2971952 -1.8814825 -2.7948706 -5.2152324 -396.73845 0 728100 -396.73845 -396.73845 -0.027091866 -0.040717664 -0.07658242 0.036024486 -396.73845 0 728200 -396.73845 -396.73845 -0.0034875731 0.00046203009 0.0037369333 -0.014661683 -396.73845 0 728300 -396.73845 -396.73845 0.00017774654 0.00090953599 -0.00074127318 0.00036497682 -396.73845 0 728400 -396.73845 -396.73845 1.0089852e-07 2.7010652e-07 1.4743618e-07 -1.1484714e-07 -396.73845 0 728500 -396.73845 -396.73845 -6.0376203e-09 -9.8639719e-09 -3.090826e-09 -5.1580629e-09 -396.73845 0 728543 -396.73845 -396.73845 1.027787e-09 2.734008e-09 -9.4093063e-10 1.2902837e-09 -396.73845 0 Loop time of 0.719081 on 1 procs for 692 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.737048202 -396.738449352 -396.738449352 Force two-norm initial, final = 0.676595 3.50499e-12 Force max component initial, final = 0.518151 2.38494e-12 Final line search alpha, max atom move = 1 2.38494e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61461 | 0.61461 | 0.61461 | 0.0 | 85.47 Neigh | 0.019911 | 0.019911 | 0.019911 | 0.0 | 2.77 Comm | 0.020885 | 0.020885 | 0.020885 | 0.0 | 2.90 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.09 Other | | 0.06289 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728543 -396.78916 -396.78916 -138.35763 333.26123 -485.78291 -262.5512 -396.78916 0 728600 -396.78947 -396.78947 -6.7730807 19.090368 -3.3103249 -36.099285 -396.78947 0 728700 -396.78948 -396.78948 1.9736058 2.7374208 0.053399164 3.1299975 -396.78948 0 728800 -396.78948 -396.78948 0.33435752 -1.2969389 0.46975628 1.8302552 -396.78948 0 728900 -396.78948 -396.78948 -0.33970442 -1.7305038 1.3240966 -0.61270608 -396.78948 0 729000 -396.78948 -396.78948 -0.0098573278 -0.015398158 -0.0034389927 -0.010734833 -396.78948 0 729100 -396.78948 -396.78948 -0.0007145915 -0.00083588852 -0.00098041119 -0.0003274748 -396.78948 0 729200 -396.78948 -396.78948 -1.3567219e-05 -0.00014277731 0.00028109404 -0.00017901839 -396.78948 0 729300 -396.78948 -396.78948 -4.4051708e-07 1.9553164e-06 -3.4220165e-06 1.4514887e-07 -396.78948 0 729400 -396.78948 -396.78948 7.9429329e-09 -1.5830389e-08 4.7878989e-08 -8.2198014e-09 -396.78948 0 729412 -396.78948 -396.78948 7.8225922e-09 1.5062383e-08 7.4654816e-09 9.3991215e-10 -396.78948 0 Loop time of 0.902296 on 1 procs for 869 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 = -396.789156977 -396.789481203 -396.789481203 Force two-norm initial, final = 0.565087 1.61476e-11 Force max component initial, final = 0.423836 1.31363e-11 Final line search alpha, max atom move = 1 1.31363e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78502 | 0.78502 | 0.78502 | 0.0 | 87.00 Neigh | 0.0097084 | 0.0097084 | 0.0097084 | 0.0 | 1.08 Comm | 0.025308 | 0.025308 | 0.025308 | 0.0 | 2.80 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.10 Other | | 0.08115 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 729412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729412 -396.81857 -396.81857 -25.670168 476.2559 -462.82719 -90.439217 -396.81857 0 729500 -396.81875 -396.81875 -0.33743235 -0.45764346 0.15460949 -0.70926307 -396.81875 0 729600 -396.81875 -396.81875 -0.12562816 -0.62608869 0.50423505 -0.25503083 -396.81875 0 729700 -396.81875 -396.81875 0.088321981 0.13257458 0.03023851 0.10215285 -396.81875 0 729800 -396.81875 -396.81875 0.044325117 0.041317229 0.04775926 0.043898862 -396.81875 0 729900 -396.81875 -396.81875 0.005473722 0.00048927289 0.0083993244 0.0075325687 -396.81875 0 730000 -396.81875 -396.81875 3.2510534e-05 4.8501351e-05 2.4796639e-05 2.4233612e-05 -396.81875 0 730100 -396.81875 -396.81875 9.3294415e-07 1.2269746e-06 -4.9033499e-07 2.0621929e-06 -396.81875 0 730200 -396.81875 -396.81875 3.2892016e-09 -1.2306058e-09 5.2145145e-08 -4.1046934e-08 -396.81875 0 730270 -396.81875 -396.81875 -5.4210152e-09 4.1923279e-09 -4.8474771e-09 -1.5607897e-08 -396.81875 0 Loop time of 0.879381 on 1 procs for 858 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.818571995 -396.818745789 -396.818745789 Force two-norm initial, final = 0.584862 1.54119e-11 Force max component initial, final = 0.415487 1.36167e-11 Final line search alpha, max atom move = 1 1.36167e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75699 | 0.75699 | 0.75699 | 0.0 | 86.08 Neigh | 0.0034118 | 0.0034118 | 0.0034118 | 0.0 | 0.39 Comm | 0.023793 | 0.023793 | 0.023793 | 0.0 | 2.71 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.09 Other | | 0.0942 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730270 -396.82275 -396.82275 50.84161 548.00904 -408.92505 13.44084 -396.82275 0 730300 -396.82292 -396.82292 0.67933023 4.1256069 2.2617406 -4.3493568 -396.82292 0 730400 -396.82292 -396.82292 -0.014101378 -0.10691584 -0.15948163 0.22409334 -396.82292 0 730425 -396.82292 -396.82292 0.19457261 0.29020369 0.095334499 0.19817965 -396.82292 0 Loop time of 0.150954 on 1 procs for 155 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 = -396.822754602 -396.822920637 -396.822920637 Force two-norm initial, final = 0.596666 0.000342579 Force max component initial, final = 0.478077 0.000253078 Final line search alpha, max atom move = 1 0.000253078 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1306 | 0.1306 | 0.1306 | 0.0 | 86.51 Neigh | 0.0020258 | 0.0020258 | 0.0020258 | 0.0 | 1.34 Comm | 0.0043952 | 0.0043952 | 0.0043952 | 0.0 | 2.91 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.03 Modify | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.08 Other | | 0.01377 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 730425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730425 -396.80214 -396.80214 135.05258 579.41843 -334.93438 160.67368 -396.80214 0 730500 -396.80239 -396.80239 1.2231586 -0.0053975857 3.040588 0.63428549 -396.80239 0 730600 -396.80239 -396.80239 2.5775874 4.4402304 4.2415325 -0.94900081 -396.80239 0 730700 -396.80239 -396.80239 2.0864013 3.0924721 3.9824248 -0.81569315 -396.80239 0 730800 -396.80239 -396.80239 -0.02137119 0.073502837 0.022326369 -0.15994278 -396.80239 0 730900 -396.80239 -396.80239 0.090524998 0.0015438037 0.09556442 0.17446677 -396.80239 0 731000 -396.80239 -396.80239 0.00072267557 0.0015196454 -0.0013071821 0.0019555634 -396.80239 0 731100 -396.80239 -396.80239 -9.9999766e-05 -0.00025558213 -0.00099957643 0.00095515925 -396.80239 0 731200 -396.80239 -396.80239 2.032016e-08 1.0242556e-07 -7.6592441e-08 3.5127365e-08 -396.80239 0 731300 -396.80239 -396.80239 4.0326241e-09 1.7899903e-09 5.8483692e-09 4.4595128e-09 -396.80239 0 731301 -396.80239 -396.80239 -4.344387e-09 -1.7691125e-08 -7.7615795e-09 1.2419544e-08 -396.80239 0 Loop time of 0.923076 on 1 procs for 876 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 = -396.802142001 -396.802390584 -396.802390584 Force two-norm initial, final = 0.601282 2.03044e-11 Force max component initial, final = 0.505495 1.54297e-11 Final line search alpha, max atom move = 1 1.54297e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80164 | 0.80164 | 0.80164 | 0.0 | 86.84 Neigh | 0.006011 | 0.006011 | 0.006011 | 0.0 | 0.65 Comm | 0.025062 | 0.025062 | 0.025062 | 0.0 | 2.72 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.09 Other | | 0.0893 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 731301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731301 -396.75769 -396.75769 217.57598 545.2181 -259.13828 366.64812 -396.75769 0 731400 -396.75838 -396.75838 1.1434365 9.6399783 5.5556168 -11.765286 -396.75838 0 731500 -396.75839 -396.75839 -0.59666484 1.2158702 -2.5785814 -0.42728334 -396.75839 0 731600 -396.75839 -396.75839 1.121153 1.1480507 0.14085124 2.074557 -396.75839 0 731700 -396.75839 -396.75839 -0.010993122 -0.006157297 -0.067050111 0.040228042 -396.75839 0 731800 -396.75839 -396.75839 0.00031322311 -0.00028232184 0.0020145755 -0.00079258435 -396.75839 0 731900 -396.75839 -396.75839 -7.0132817e-05 -6.0405733e-05 -0.00013401256 -1.5980155e-05 -396.75839 0 732000 -396.75839 -396.75839 1.4364765e-06 4.7290178e-07 1.7618083e-06 2.0747193e-06 -396.75839 0 732100 -396.75839 -396.75839 4.1988958e-09 -8.7964577e-10 -3.4959501e-09 1.6972283e-08 -396.75839 0 732174 -396.75839 -396.75839 -7.9564969e-11 1.3516606e-09 1.8945456e-09 -3.4849011e-09 -396.75839 0 Loop time of 0.901183 on 1 procs for 873 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.757685751 -396.75839187 -396.75839187 Force two-norm initial, final = 0.621261 4.2302e-12 Force max component initial, final = 0.475706 3.04067e-12 Final line search alpha, max atom move = 1 3.04067e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77191 | 0.77191 | 0.77191 | 0.0 | 85.65 Neigh | 0.020457 | 0.020457 | 0.020457 | 0.0 | 2.27 Comm | 0.02537 | 0.02537 | 0.02537 | 0.0 | 2.82 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.10 Other | | 0.08244 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732174 -396.6904 -396.6904 230.26781 401.38959 -231.51039 520.92421 -396.6904 0 732200 -396.69151 -396.69151 20.113936 -64.837208 50.21769 74.961327 -396.69151 0 732300 -396.69162 -396.69162 -5.2269111 -9.3727157 -6.3442962 0.03627859 -396.69162 0 732400 -396.69162 -396.69162 0.44958162 0.85551411 -0.4704108 0.96364156 -396.69162 0 732500 -396.69162 -396.69162 0.047038164 0.13871056 0.032799217 -0.030395285 -396.69162 0 732600 -396.69162 -396.69162 -7.0541195e-05 0.0049426983 -0.0077065144 0.0025521924 -396.69162 0 732700 -396.69162 -396.69162 -1.9404461e-05 -9.2744416e-05 -0.0001844983 0.00021902933 -396.69162 0 732716 -396.69162 -396.69162 -3.2306075e-07 -4.5541856e-07 1.7015728e-06 -2.2153365e-06 -396.69162 0 Loop time of 0.584613 on 1 procs for 542 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.690398834 -396.691615865 -396.691615865 Force two-norm initial, final = 0.618942 9.44533e-09 Force max component initial, final = 0.454591 2.16562e-09 Final line search alpha, max atom move = 1 2.16562e-09 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49503 | 0.49503 | 0.49503 | 0.0 | 84.68 Neigh | 0.021566 | 0.021566 | 0.021566 | 0.0 | 3.69 Comm | 0.017408 | 0.017408 | 0.017408 | 0.0 | 2.98 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.09 Other | | 0.04993 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732716 -396.5994 -396.5994 170.00303 181.43716 -241.32641 569.89835 -396.5994 0 732800 -396.60069 -396.60069 -2.877682 -20.610775 -14.532159 26.509888 -396.60069 0 732900 -396.60071 -396.60071 -3.9267926 -8.4668372 -1.3517059 -1.9618347 -396.60071 0 733000 -396.60071 -396.60071 -0.55823419 0.88021931 -1.1584832 -1.3964387 -396.60071 0 733100 -396.60071 -396.60071 -0.031163217 -0.23305074 0.11365325 0.025907837 -396.60071 0 733200 -396.60071 -396.60071 0.019198487 0.06978192 0.069376992 -0.081563452 -396.60071 0 733300 -396.60071 -396.60071 0.0005668271 -0.00058627583 -0.00046908687 0.002755844 -396.60071 0 733400 -396.60071 -396.60071 3.4280961e-05 7.7336436e-05 1.8433017e-05 7.0734298e-06 -396.60071 0 733500 -396.60071 -396.60071 4.197567e-09 5.4030725e-09 2.4274834e-09 4.7621451e-09 -396.60071 0 733540 -396.60071 -396.60071 2.1302177e-10 -1.8802544e-10 -8.5239116e-10 1.6794819e-09 -396.60071 0 Loop time of 0.856128 on 1 procs for 824 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 = -396.599401178 -396.600714162 -396.600714162 Force two-norm initial, final = 0.576187 4.09451e-12 Force max component initial, final = 0.497426 1.46571e-12 Final line search alpha, max atom move = 1 1.46571e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6957 | 0.6957 | 0.6957 | 0.0 | 81.26 Neigh | 0.061959 | 0.061959 | 0.061959 | 0.0 | 7.24 Comm | 0.025445 | 0.025445 | 0.025445 | 0.0 | 2.97 Output | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.08 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.10 Other | | 0.07148 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733540 -396.48431 -396.48431 125.91176 -22.59535 -221.09657 621.4272 -396.48431 0 733600 -396.48588 -396.48588 -21.805153 -64.575807 28.507794 -29.347445 -396.48588 0 733700 -396.48595 -396.48595 -0.30587619 0.44935339 -0.017387377 -1.3495946 -396.48595 0 733800 -396.48595 -396.48595 -0.33717268 -0.99636263 0.38878131 -0.40393671 -396.48595 0 733900 -396.48595 -396.48595 -0.075067246 -0.47800206 0.17206462 0.080735701 -396.48595 0 733954 -396.48595 -396.48595 0.057421027 0.021126672 0.07241924 0.078717169 -396.48595 0 Loop time of 0.451196 on 1 procs for 414 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.484311575 -396.485945634 -396.485945634 Force two-norm initial, final = 0.592859 0.000112455 Force max component initial, final = 0.542482 6.87034e-05 Final line search alpha, max atom move = 1 6.87034e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37035 | 0.37035 | 0.37035 | 0.0 | 82.08 Neigh | 0.028379 | 0.028379 | 0.028379 | 0.0 | 6.29 Comm | 0.013777 | 0.013777 | 0.013777 | 0.0 | 3.05 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.09 Other | | 0.03821 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733954 -396.34988 -396.34988 125.51234 -180.13078 -181.19475 737.86255 -396.34988 0 734000 -396.35268 -396.35268 -8.4370085 -14.680149 1.2089662 -11.839842 -396.35268 0 734100 -396.35276 -396.35276 0.31412241 0.38588034 -0.25153779 0.80802467 -396.35276 0 734200 -396.35276 -396.35276 -0.33603852 -0.20259307 -0.73382339 -0.071699096 -396.35276 0 734300 -396.35276 -396.35276 -0.35387961 0.14260112 -0.27037533 -0.93386461 -396.35276 0 734400 -396.35276 -396.35276 -0.0076175229 -0.017559235 -0.0059143345 0.00062100085 -396.35276 0 734500 -396.35276 -396.35276 -0.0017919728 -0.003492817 0.0013705578 -0.0032536592 -396.35276 0 734600 -396.35276 -396.35276 -1.8146426e-06 -5.5100594e-06 6.6551376e-06 -6.589006e-06 -396.35276 0 734700 -396.35276 -396.35276 3.4192635e-07 6.2607255e-06 -4.0183089e-06 -1.2166376e-06 -396.35276 0 734800 -396.35276 -396.35276 6.2191684e-09 1.7314295e-08 -1.2856822e-08 1.4200032e-08 -396.35276 0 734823 -396.35276 -396.35276 -1.129403e-09 1.6891735e-08 6.2932724e-09 -2.6573217e-08 -396.35276 0 Loop time of 0.857739 on 1 procs for 869 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.349884566 -396.352760854 -396.352760854 Force two-norm initial, final = 0.705737 2.846e-11 Force max component initial, final = 0.644208 2.31947e-11 Final line search alpha, max atom move = 1 2.31947e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73438 | 0.73438 | 0.73438 | 0.0 | 85.62 Neigh | 0.024343 | 0.024343 | 0.024343 | 0.0 | 2.84 Comm | 0.024593 | 0.024593 | 0.024593 | 0.0 | 2.87 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.09 Other | | 0.07346 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 53 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 : 734823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734823 -396.20685 -396.20685 130.38955 -304.08087 -146.07783 841.32734 -396.20685 0 734900 -396.21128 -396.21128 3.4360075 4.3113886 1.8593052 4.1373287 -396.21128 0 735000 -396.21129 -396.21129 -1.3275566 -4.0453158 2.4991991 -2.4365529 -396.21129 0 735100 -396.2113 -396.2113 -0.42570444 -0.63526986 1.9550304 -2.5968739 -396.2113 0 735200 -396.2113 -396.2113 -0.0083398245 0.019605675 -0.031186393 -0.013438755 -396.2113 0 735300 -396.2113 -396.2113 -0.00039220786 0.0022168501 -0.0019525341 -0.0014409395 -396.2113 0 735400 -396.2113 -396.2113 -3.7098914e-06 -3.1991579e-05 -1.6038347e-06 2.2465739e-05 -396.2113 0 735500 -396.2113 -396.2113 -1.1752036e-07 -8.8293215e-07 1.6253733e-06 -1.0950022e-06 -396.2113 0 735548 -396.2113 -396.2113 8.3435217e-09 4.0885015e-11 1.5236086e-08 9.753594e-09 -396.2113 0 Loop time of 0.725667 on 1 procs for 725 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.206850874 -396.211297252 -396.211297252 Force two-norm initial, final = 0.82286 2.73022e-11 Force max component initial, final = 0.734669 1.33075e-11 Final line search alpha, max atom move = 1 1.33075e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60425 | 0.60425 | 0.60425 | 0.0 | 83.27 Neigh | 0.03493 | 0.03493 | 0.03493 | 0.0 | 4.81 Comm | 0.022255 | 0.022255 | 0.022255 | 0.0 | 3.07 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.09 Other | | 0.0634 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735548 -396.0642 -396.0642 93.543451 -375.97138 -117.05822 773.65996 -396.0642 0 735600 -396.06829 -396.06829 13.184596 6.4336484 22.432273 10.687868 -396.06829 0 735700 -396.06839 -396.06839 7.4530599 4.9954874 22.187169 -4.8234769 -396.06839 0 735800 -396.06839 -396.06839 -0.79593531 -1.1541164 -0.82077883 -0.4129107 -396.06839 0 735900 -396.06839 -396.06839 0.0044372384 0.060252717 0.023121763 -0.070062765 -396.06839 0 736000 -396.06839 -396.06839 -0.0043877527 -0.0053836458 -0.0029984735 -0.0047811389 -396.06839 0 736100 -396.06839 -396.06839 -6.5257562e-05 -0.00045591454 5.5208313e-05 0.00020493354 -396.06839 0 736101 -396.06839 -396.06839 -1.3806823e-06 1.0595127e-05 -1.4153978e-06 -1.3321776e-05 -396.06839 0 Loop time of 0.556216 on 1 procs for 553 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 = -396.06420403 -396.068389486 -396.068389486 Force two-norm initial, final = 0.789414 8.1544e-08 Force max component initial, final = 0.675735 1.54406e-08 Final line search alpha, max atom move = 1 1.54406e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46373 | 0.46373 | 0.46373 | 0.0 | 83.37 Neigh | 0.026381 | 0.026381 | 0.026381 | 0.0 | 4.74 Comm | 0.016838 | 0.016838 | 0.016838 | 0.0 | 3.03 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.10 Other | | 0.0486 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736101 -396.03827 -396.03827 46.112857 45.335529 -78.199308 171.20235 -396.03827 0 736200 -396.03845 -396.03845 -0.67254996 -7.1111875 -0.0073204639 5.1008581 -396.03845 0 736300 -396.03846 -396.03846 -0.81632022 -1.8260791 1.0829495 -1.7058311 -396.03846 0 736400 -396.03846 -396.03846 -0.62818694 -1.472735 -1.7687109 1.3568851 -396.03846 0 736500 -396.03846 -396.03846 0.014057674 0.027735045 0.0011461739 0.013291803 -396.03846 0 736600 -396.03846 -396.03846 5.4449471e-05 7.5211603e-05 4.1265746e-05 4.6871065e-05 -396.03846 0 736700 -396.03846 -396.03846 7.8592342e-09 5.6751317e-08 -5.255096e-08 1.9377346e-08 -396.03846 0 736800 -396.03846 -396.03846 -7.581963e-10 -6.5941077e-10 -6.6609885e-10 -9.4907928e-10 -396.03846 0 736900 -396.03846 -396.03846 -3.7811506e-09 -4.1714217e-09 -2.9030303e-09 -4.2689997e-09 -396.03846 0 736908 -396.03846 -396.03846 -7.7274058e-09 -5.4988684e-09 -8.0783251e-09 -9.605024e-09 -396.03846 0 Loop time of 0.779047 on 1 procs for 807 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 = -396.038273008 -396.038455908 -396.038455908 Force two-norm initial, final = 0.174673 1.2103e-11 Force max component initial, final = 0.149565 8.39083e-12 Final line search alpha, max atom move = 1 8.39083e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66843 | 0.66843 | 0.66843 | 0.0 | 85.80 Neigh | 0.016366 | 0.016366 | 0.016366 | 0.0 | 2.10 Comm | 0.022958 | 0.022958 | 0.022958 | 0.0 | 2.95 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.10 Other | | 0.07035 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736908 -395.89263 -395.89263 94.663024 -345.18955 -70.109013 699.28764 -395.89263 0 737000 -395.89658 -395.89658 -5.9054639 -27.416806 13.374776 -3.6743622 -395.89658 0 737100 -395.89659 -395.89659 -1.3951362 0.7630357 -1.9351086 -3.0133357 -395.89659 0 737200 -395.89659 -395.89659 -0.28071739 0.2411367 -0.91449572 -0.16879316 -395.89659 0 737300 -395.89659 -395.89659 -0.0057197126 -0.15194777 -0.068569335 0.20335797 -395.89659 0 737400 -395.89659 -395.89659 -0.0015477629 -0.0017929414 -0.001464374 -0.0013859734 -395.89659 0 737500 -395.89659 -395.89659 -4.6887293e-06 -7.2023206e-06 -2.0829166e-06 -4.7809509e-06 -395.89659 0 737600 -395.89659 -395.89659 9.687547e-08 5.1436665e-08 1.2570225e-07 1.1348749e-07 -395.89659 0 737664 -395.89659 -395.89659 3.6932768e-09 4.4299449e-09 -9.6792289e-09 1.6329114e-08 -395.89659 0 Loop time of 0.764648 on 1 procs for 756 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 = -395.892627627 -395.896587353 -395.896587353 Force two-norm initial, final = 0.715849 1.83725e-11 Force max component initial, final = 0.610949 1.42636e-11 Final line search alpha, max atom move = 1 1.42636e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65043 | 0.65043 | 0.65043 | 0.0 | 85.06 Neigh | 0.020314 | 0.020314 | 0.020314 | 0.0 | 2.66 Comm | 0.022824 | 0.022824 | 0.022824 | 0.0 | 2.98 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.10 Other | | 0.07014 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737664 -395.76203 -395.76203 99.365071 -295.05299 -39.135885 632.28409 -395.76203 0 737700 -395.76525 -395.76525 41.982987 -159.28053 213.94917 71.280314 -395.76525 0 737800 -395.76547 -395.76547 0.59015245 -0.6248823 -1.4135406 3.8088803 -395.76547 0 737900 -395.76547 -395.76547 -0.84433217 0.03136509 -2.8654019 0.30104031 -395.76547 0 738000 -395.76547 -395.76547 -0.5873564 0.53060902 -0.94004294 -1.3526353 -395.76547 0 738100 -395.76547 -395.76547 -0.0011630073 -0.00022453178 0.0003017828 -0.003566273 -395.76547 0 738200 -395.76547 -395.76547 1.5450479e-05 -1.7881367e-05 2.4911861e-06 6.1741619e-05 -395.76547 0 738300 -395.76547 -395.76547 -2.3546486e-07 -2.5880951e-07 4.2158094e-07 -8.6916601e-07 -395.76547 0 738400 -395.76547 -395.76547 1.7214878e-07 1.1427006e-07 2.4154452e-07 1.6063176e-07 -395.76547 0 738472 -395.76547 -395.76547 5.7617083e-09 8.3241303e-09 1.2374674e-09 7.7235272e-09 -395.76547 0 Loop time of 0.809614 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.762034822 -395.765467558 -395.765467558 Force two-norm initial, final = 0.640576 1.01155e-11 Force max component initial, final = 0.552551 7.27807e-12 Final line search alpha, max atom move = 1 7.27807e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68394 | 0.68394 | 0.68394 | 0.0 | 84.48 Neigh | 0.027882 | 0.027882 | 0.027882 | 0.0 | 3.44 Comm | 0.024875 | 0.024875 | 0.024875 | 0.0 | 3.07 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.10 Other | | 0.07195 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 63 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 : 738472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738472 -395.64795 -395.64795 102.77598 -250.79287 -19.567225 578.68804 -395.64795 0 738500 -395.6506 -395.6506 15.941874 -7.2060512 10.095271 44.936402 -395.6506 0 738600 -395.65083 -395.65083 -0.18898281 -0.10858241 -0.29178157 -0.16658443 -395.65083 0 738700 -395.65084 -395.65084 -0.52775325 -0.57817732 -0.61466008 -0.39042233 -395.65084 0 738800 -395.65084 -395.65084 -0.52852941 -0.17040763 -0.88523829 -0.5299423 -395.65084 0 738900 -395.65084 -395.65084 -0.0036847545 -0.046758646 0.069414796 -0.033710413 -395.65084 0 739000 -395.65084 -395.65084 -0.017430114 -0.012467537 -0.030808356 -0.0090144509 -395.65084 0 739100 -395.65084 -395.65084 0.0043555322 0.0080482536 -0.0013506257 0.0063689686 -395.65084 0 739200 -395.65084 -395.65084 -3.6460952e-07 9.8562422e-06 1.3637298e-05 -2.4587369e-05 -395.65084 0 739300 -395.65084 -395.65084 1.4688229e-08 1.0888628e-08 -2.5256299e-08 5.8432358e-08 -395.65084 0 739400 -395.65084 -395.65084 -1.1552729e-09 8.3532792e-10 -5.368378e-09 1.0672313e-09 -395.65084 0 739439 -395.65084 -395.65084 1.6322632e-09 8.2451724e-10 6.2334343e-09 -2.1611619e-09 -395.65084 0 Loop time of 0.98206 on 1 procs for 967 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 = -395.647952971 -395.650836198 -395.650836198 Force two-norm initial, final = 0.577456 7.0416e-12 Force max component initial, final = 0.505852 5.45e-12 Final line search alpha, max atom move = 1 5.45e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83027 | 0.83027 | 0.83027 | 0.0 | 84.54 Neigh | 0.032836 | 0.032836 | 0.032836 | 0.0 | 3.34 Comm | 0.029509 | 0.029509 | 0.029509 | 0.0 | 3.00 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.11 Other | | 0.08821 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739439 -395.55509 -395.55509 86.864022 -245.31223 -12.476079 518.38037 -395.55509 0 739500 -395.55722 -395.55722 -2.5004312 -8.1707841 -8.0826693 8.7521597 -395.55722 0 739600 -395.55729 -395.55729 -0.31824977 -0.79801452 0.20927427 -0.36600906 -395.55729 0 739700 -395.55729 -395.55729 0.0656275 0.11445334 -0.093069629 0.17549878 -395.55729 0 739800 -395.55729 -395.55729 0.033832765 0.028037427 0.045233279 0.028227588 -395.55729 0 739823 -395.55729 -395.55729 -0.0044423909 0.066218903 -0.034632177 -0.044913899 -395.55729 0 Loop time of 0.423596 on 1 procs for 384 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.555094927 -395.557286996 -395.557286996 Force two-norm initial, final = 0.521009 7.74886e-05 Force max component initial, final = 0.453265 5.79264e-05 Final line search alpha, max atom move = 1 5.79264e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34706 | 0.34706 | 0.34706 | 0.0 | 81.93 Neigh | 0.028758 | 0.028758 | 0.028758 | 0.0 | 6.79 Comm | 0.012693 | 0.012693 | 0.012693 | 0.0 | 3.00 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.09 Other | | 0.03464 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739823 -395.48525 -395.48525 18.588117 -337.80914 -19.500921 413.07441 -395.48525 0 739900 -395.48647 -395.48647 11.598473 6.9829131 -4.513594 32.326101 -395.48647 0 740000 -395.48651 -395.48651 2.3421655 5.1611195 3.7538811 -1.8885041 -395.48651 0 740100 -395.48651 -395.48651 0.33487772 -0.1429194 0.85709979 0.29045276 -395.48651 0 740200 -395.48651 -395.48651 -0.0034710813 0.023827804 -0.021616275 -0.012624773 -395.48651 0 740300 -395.48651 -395.48651 0.00047148152 0.00075233463 0.0011846817 -0.00052257173 -395.48651 0 740400 -395.48651 -395.48651 4.3927677e-06 5.1424728e-06 8.2689537e-06 -2.331236e-07 -395.48651 0 740500 -395.48651 -395.48651 -6.3256468e-09 -2.4985435e-08 -3.0914085e-08 3.692258e-08 -395.48651 0 740569 -395.48651 -395.48651 1.4637517e-09 7.9771825e-09 2.6090053e-09 -6.1949327e-09 -395.48651 0 Loop time of 0.727139 on 1 procs for 746 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 = -395.485247393 -395.48651409 -395.48651409 Force two-norm initial, final = 0.477451 1.67913e-11 Force max component initial, final = 0.361285 6.97979e-12 Final line search alpha, max atom move = 1 6.97979e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61372 | 0.61372 | 0.61372 | 0.0 | 84.40 Neigh | 0.027914 | 0.027914 | 0.027914 | 0.0 | 3.84 Comm | 0.021723 | 0.021723 | 0.021723 | 0.0 | 2.99 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.09 Other | | 0.06299 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740569 -395.4367 -395.4367 -63.158036 -426.25171 -37.474514 274.25212 -395.4367 0 740600 -395.43711 -395.43711 -35.426068 -86.060691 -11.102561 -9.114951 -395.43711 0 740700 -395.43719 -395.43719 4.0184381 2.9889445 -0.15331155 9.2196814 -395.43719 0 740800 -395.43719 -395.43719 4.1032331 7.403712 3.4856066 1.4203806 -395.43719 0 740900 -395.4372 -395.4372 1.9403009 1.4939012 3.9414892 0.38551225 -395.4372 0 741000 -395.4372 -395.4372 -1.680452 1.7742113 -5.1923951 -1.623172 -395.4372 0 741100 -395.4372 -395.4372 1.4450234 1.0872316 1.0801873 2.1676512 -395.4372 0 741200 -395.4372 -395.4372 -0.22849214 -0.7577939 0.31961207 -0.24729459 -395.4372 0 741300 -395.4372 -395.4372 0.010846485 -0.00033881081 0.0080015994 0.024876666 -395.4372 0 741400 -395.4372 -395.4372 0.0083992443 0.0099646316 0.006828052 0.0084050494 -395.4372 0 741465 -395.4372 -395.4372 -2.0009166e-07 -6.6152551e-06 2.1937372e-06 3.821243e-06 -395.4372 0 Loop time of 1.46483 on 1 procs for 896 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.436699241 -395.437204263 -395.437204263 Force two-norm initial, final = 0.447948 4.53962e-08 Force max component initial, final = 0.372877 1.03421e-08 Final line search alpha, max atom move = 1 1.03421e-08 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2643 | 1.2643 | 1.2643 | 0.0 | 86.31 Neigh | 0.024559 | 0.024559 | 0.024559 | 0.0 | 1.68 Comm | 0.055729 | 0.055729 | 0.055729 | 0.0 | 3.80 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.06 Other | | 0.1192 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 54 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 : 741465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741465 -395.40909 -395.40909 -58.105905 -301.47052 -34.329399 161.48221 -395.40909 0 741500 -395.40924 -395.40924 0.510872 0.35166367 -11.853918 13.03487 -395.40924 0 741600 -395.40925 -395.40925 0.84412383 0.88393518 1.1618988 0.48653755 -395.40925 0 741700 -395.40925 -395.40925 0.056379527 0.2337395 -0.08472813 0.020127215 -395.40925 0 741800 -395.40925 -395.40925 0.013472336 0.003918973 -0.011412273 0.047910307 -395.40925 0 741900 -395.40925 -395.40925 0.00060026216 0.010284021 -0.0095574074 0.0010741724 -395.40925 0 742000 -395.40925 -395.40925 -9.0798834e-09 9.6466476e-07 1.0094539e-06 -2.0013583e-06 -395.40925 0 742100 -395.40925 -395.40925 3.537163e-09 -3.7031372e-08 1.1939083e-08 3.5703778e-08 -395.40925 0 742200 -395.40925 -395.40925 -2.7225821e-09 -2.6526915e-09 -5.7990959e-09 2.8404105e-10 -395.40925 0 742202 -395.40925 -395.40925 -4.4096708e-09 -4.9150732e-09 9.3670847e-10 -9.2506478e-09 -395.40925 0 Loop time of 0.809492 on 1 procs for 737 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 = -395.409092679 -395.409252608 -395.409252608 Force two-norm initial, final = 0.301863 9.97427e-12 Force max component initial, final = 0.263737 8.09166e-12 Final line search alpha, max atom move = 1 8.09166e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67074 | 0.67074 | 0.67074 | 0.0 | 82.86 Neigh | 0.02341 | 0.02341 | 0.02341 | 0.0 | 2.89 Comm | 0.021024 | 0.021024 | 0.021024 | 0.0 | 2.60 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.08 Other | | 0.09347 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 742202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742202 -395.40388 -395.40388 -1.686979 -52.670153 -5.9555165 53.564732 -395.40388 0 742300 -395.4039 -395.4039 6.1778366 4.594468 10.600254 3.3387882 -395.4039 0 742400 -395.4039 -395.4039 0.5545334 -0.26458773 0.24659181 1.6815961 -395.4039 0 742500 -395.4039 -395.4039 0.21681118 -0.23173345 0.50771609 0.3744509 -395.4039 0 742600 -395.4039 -395.4039 0.1565 0.5268917 -0.32215613 0.26476443 -395.4039 0 742700 -395.4039 -395.4039 0.0012952093 -0.00086032895 0.0026490681 0.0020968887 -395.4039 0 742800 -395.4039 -395.4039 0.00032972466 -0.0014828749 0.0024448545 2.7194373e-05 -395.4039 0 742900 -395.4039 -395.4039 0.00022421975 9.6141612e-05 0.00026006462 0.00031645302 -395.4039 0 743000 -395.4039 -395.4039 4.3542141e-08 -4.1991022e-07 3.2579521e-07 2.2474143e-07 -395.4039 0 743093 -395.4039 -395.4039 -3.4114648e-09 -1.2203766e-09 -5.2132869e-09 -3.800731e-09 -395.4039 0 Loop time of 0.853546 on 1 procs for 891 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 = -395.403881861 -395.403904116 -395.403904116 Force two-norm initial, final = 0.0665719 7.10759e-12 Force max component initial, final = 0.046861 4.56089e-12 Final line search alpha, max atom move = 1 4.56089e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74696 | 0.74696 | 0.74696 | 0.0 | 87.51 Neigh | 0.0053861 | 0.0053861 | 0.0053861 | 0.0 | 0.63 Comm | 0.023831 | 0.023831 | 0.023831 | 0.0 | 2.79 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.10 Other | | 0.07638 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743093 -395.42164 -395.42164 55.781773 210.15821 28.364295 -71.17719 -395.42164 0 743100 -395.42168 -395.42168 -10.127983 -19.368353 -31.723159 20.707562 -395.42168 0 743200 -395.4217 -395.4217 -1.2954484 -1.6319085 -1.5116971 -0.74273961 -395.4217 0 743300 -395.4217 -395.4217 -0.84344731 -0.013932643 -1.2677097 -1.2486996 -395.4217 0 743400 -395.4217 -395.4217 -0.42375239 -0.27426345 -0.1296898 -0.86730393 -395.4217 0 743500 -395.4217 -395.4217 -0.93012849 -1.1930614 -0.55136855 -1.0459555 -395.4217 0 743600 -395.4217 -395.4217 0.00040778711 -0.00024776642 0.015279728 -0.0138086 -395.4217 0 743700 -395.4217 -395.4217 -5.197262e-06 8.1799692e-05 -2.9743939e-05 -6.7647539e-05 -395.4217 0 743788 -395.4217 -395.4217 4.4552929e-07 9.3712722e-07 1.0501652e-06 -6.5070459e-07 -395.4217 0 Loop time of 0.686258 on 1 procs for 695 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 = -395.421643021 -395.421698001 -395.421698001 Force two-norm initial, final = 0.196301 2.50908e-09 Force max component initial, final = 0.183859 9.18784e-10 Final line search alpha, max atom move = 1 9.18784e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59978 | 0.59978 | 0.59978 | 0.0 | 87.40 Neigh | 0.0056174 | 0.0056174 | 0.0056174 | 0.0 | 0.82 Comm | 0.019068 | 0.019068 | 0.019068 | 0.0 | 2.78 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.10 Other | | 0.06094 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 743788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743788 -395.46187 -395.46187 68.143833 386.52041 48.254142 -230.34306 -395.46187 0 743800 -395.46211 -395.46211 -20.157757 -26.747006 -87.61808 53.891817 -395.46211 0 743900 -395.4622 -395.4622 -0.30338169 6.8732185 2.9471645 -10.730528 -395.4622 0 744000 -395.46221 -395.46221 1.8615777 5.7679803 1.136393 -1.3196402 -395.46221 0 744100 -395.46221 -395.46221 0.46150298 -0.19194272 1.4941812 0.082270487 -395.46221 0 744200 -395.46221 -395.46221 -0.0098561201 0.10130831 -0.035187049 -0.095689621 -395.46221 0 744300 -395.46221 -395.46221 0.00023111446 -0.0022893551 -8.3017457e-05 0.0030657159 -395.46221 0 744400 -395.46221 -395.46221 5.5496313e-07 -1.0342189e-06 -5.1385475e-07 3.212963e-06 -395.46221 0 744500 -395.46221 -395.46221 -4.4463255e-08 -3.8259215e-08 -5.8060824e-08 -3.7069724e-08 -395.46221 0 744542 -395.46221 -395.46221 1.3748473e-08 2.1977857e-08 -3.0768091e-09 2.2344371e-08 -395.46221 0 Loop time of 0.789751 on 1 procs for 754 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 = -395.461872359 -395.462210868 -395.462210868 Force two-norm initial, final = 0.39804 3.87014e-11 Force max component initial, final = 0.338156 1.9552e-11 Final line search alpha, max atom move = 1 1.9552e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66158 | 0.66158 | 0.66158 | 0.0 | 83.77 Neigh | 0.034565 | 0.034565 | 0.034565 | 0.0 | 4.38 Comm | 0.024189 | 0.024189 | 0.024189 | 0.0 | 3.06 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.09 Other | | 0.06854 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744542 -395.52451 -395.52451 -12.285966 365.76862 40.011594 -442.63811 -395.52451 0 744600 -395.52558 -395.52558 -37.82471 -25.12677 -34.979525 -53.367836 -395.52558 0 744700 -395.52565 -395.52565 -5.0306269 -2.5243195 -7.8346386 -4.7329226 -395.52565 0 744800 -395.52565 -395.52565 -0.093925916 -0.14276978 -0.17185992 0.032851952 -395.52565 0 744900 -395.52565 -395.52565 -0.14466241 -0.22610765 -0.088370357 -0.11950924 -395.52565 0 745000 -395.52565 -395.52565 -0.00094515994 0.042330443 -0.031877092 -0.013288831 -395.52565 0 745100 -395.52565 -395.52565 9.3730465e-07 -7.1822938e-05 1.6115539e-05 5.8519313e-05 -395.52565 0 745151 -395.52565 -395.52565 -4.8696928e-05 5.897991e-05 -6.0488943e-06 -0.0001990218 -395.52565 0 Loop time of 0.618047 on 1 procs for 609 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.524514795 -395.525654023 -395.525654023 Force two-norm initial, final = 0.510448 2.01082e-07 Force max component initial, final = 0.38724 1.74145e-07 Final line search alpha, max atom move = 1 1.74145e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51799 | 0.51799 | 0.51799 | 0.0 | 83.81 Neigh | 0.028314 | 0.028314 | 0.028314 | 0.0 | 4.58 Comm | 0.018803 | 0.018803 | 0.018803 | 0.0 | 3.04 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.09 Other | | 0.05223 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 61 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 : 745151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745151 -395.61209 -395.61209 -141.67876 208.65796 25.628588 -659.32284 -395.61209 0 745200 -395.61439 -395.61439 70.687244 71.282146 70.169495 70.610091 -395.61439 0 745300 -395.61457 -395.61457 -10.25545 -9.610539 -7.67939 -13.47642 -395.61457 0 745400 -395.61457 -395.61457 0.52578654 0.3146555 1.3955366 -0.13283243 -395.61457 0 745500 -395.61457 -395.61457 -1.1406448 -0.66688079 -1.3151874 -1.4398662 -395.61457 0 745600 -395.61457 -395.61457 0.0051796918 0.020041829 0.0034002815 -0.0079030354 -395.61457 0 745700 -395.61457 -395.61457 -3.6633033e-05 -5.2197138e-05 4.4020896e-05 -0.00010172286 -395.61457 0 745800 -395.61457 -395.61457 -9.8649791e-07 -3.9042799e-06 -1.1525483e-06 2.0973345e-06 -395.61457 0 745900 -395.61457 -395.61457 3.4089076e-08 -1.6380574e-07 3.0212532e-07 -3.6052351e-08 -395.61457 0 745939 -395.61457 -395.61457 -1.3876808e-08 -2.8950453e-08 -7.7379819e-09 -4.941989e-09 -395.61457 0 Loop time of 0.863145 on 1 procs for 788 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 = -395.612092769 -395.614569428 -395.614569428 Force two-norm initial, final = 0.620056 2.68133e-11 Force max component initial, final = 0.576715 2.53121e-11 Final line search alpha, max atom move = 1 2.53121e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71873 | 0.71873 | 0.71873 | 0.0 | 83.27 Neigh | 0.047598 | 0.047598 | 0.047598 | 0.0 | 5.51 Comm | 0.025117 | 0.025117 | 0.025117 | 0.0 | 2.91 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.09 Other | | 0.07078 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 95 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745939 -395.72611 -395.72611 -198.22809 160.97337 25.518419 -781.17605 -395.72611 0 746000 -395.72945 -395.72945 33.637034 90.70838 -30.44947 40.65219 -395.72945 0 746100 -395.72956 -395.72956 2.7547061 2.0277805 4.0622036 2.1741343 -395.72956 0 746200 -395.72957 -395.72957 3.9590681 2.5369477 8.4405786 0.89967806 -395.72957 0 746300 -395.72957 -395.72957 1.180199 0.82164421 6.41472 -3.6957671 -395.72957 0 746400 -395.72957 -395.72957 -0.35079775 -0.61950391 0.14299164 -0.575881 -395.72957 0 746500 -395.72957 -395.72957 -0.0032673249 -0.0070473172 -0.00031748648 -0.0024371712 -395.72957 0 746600 -395.72957 -395.72957 -9.6752954e-05 -2.8607234e-05 -0.00015224019 -0.00010941144 -395.72957 0 746700 -395.72957 -395.72957 2.3361817e-08 -2.0103427e-07 1.739339e-07 9.7185818e-08 -395.72957 0 746734 -395.72957 -395.72957 6.3436524e-08 9.0571443e-08 3.9893776e-08 5.9844353e-08 -395.72957 0 Loop time of 0.884657 on 1 procs for 795 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.726111598 -395.72957036 -395.72957036 Force two-norm initial, final = 0.718796 1.01876e-10 Force max component initial, final = 0.683096 7.91634e-11 Final line search alpha, max atom move = 1 7.91634e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73626 | 0.73626 | 0.73626 | 0.0 | 83.23 Neigh | 0.029455 | 0.029455 | 0.029455 | 0.0 | 3.33 Comm | 0.023929 | 0.023929 | 0.023929 | 0.0 | 2.70 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.08 Other | | 0.09407 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746734 -395.86259 -395.86259 -191.47439 207.6809 37.917192 -820.02125 -395.86259 0 746800 -395.86634 -395.86634 17.099079 -1.6043659 9.8303212 43.071281 -395.86634 0 746900 -395.86645 -395.86645 -0.55387228 -1.3479135 -0.68221181 0.36850842 -395.86645 0 747000 -395.86645 -395.86645 -0.75737583 0.82157669 -2.7631275 -0.33057664 -395.86645 0 747100 -395.86645 -395.86645 -0.070956608 -0.030884299 -0.11794603 -0.064039497 -395.86645 0 747200 -395.86645 -395.86645 -0.015426304 -0.016241129 -0.018954489 -0.011083295 -395.86645 0 747300 -395.86645 -395.86645 -5.3926809e-05 9.5917959e-05 6.9819567e-06 -0.00026468034 -395.86645 0 747400 -395.86645 -395.86645 -7.9058528e-06 -5.8010609e-05 3.0255783e-05 4.0372677e-06 -395.86645 0 747500 -395.86645 -395.86645 -3.3602293e-09 1.3979458e-08 9.0638452e-08 -1.146986e-07 -395.86645 0 747572 -395.86645 -395.86645 1.1798665e-08 1.3747338e-08 1.3693173e-08 7.9554829e-09 -395.86645 0 Loop time of 1.07796 on 1 procs for 838 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 = -395.862587789 -395.86644833 -395.86644833 Force two-norm initial, final = 0.765964 1.94629e-11 Force max component initial, final = 0.716827 1.20118e-11 Final line search alpha, max atom move = 1 1.20118e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86857 | 0.86857 | 0.86857 | 0.0 | 80.57 Neigh | 0.089134 | 0.089134 | 0.089134 | 0.0 | 8.27 Comm | 0.02734 | 0.02734 | 0.02734 | 0.0 | 2.54 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.08 Other | | 0.09189 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747572 -396.01391 -396.01391 -155.17716 291.45684 60.025326 -817.01365 -396.01391 0 747600 -396.01761 -396.01761 -126.91517 -166.36256 -39.252409 -175.13055 -396.01761 0 747700 -396.01786 -396.01786 0.11018966 0.42847296 -4.4121178 4.3142138 -396.01786 0 747800 -396.01787 -396.01787 0.20717684 -0.53409966 1.4797013 -0.32407108 -396.01787 0 747900 -396.01787 -396.01787 -0.3631838 0.4308243 -0.40032425 -1.1200515 -396.01787 0 748000 -396.01787 -396.01787 -0.8365554 -0.22483286 -1.4633911 -0.82144225 -396.01787 0 748100 -396.01787 -396.01787 0.0093668622 -0.018305425 -0.00012790108 0.046533913 -396.01787 0 748200 -396.01787 -396.01787 0.0027033618 0.0052189282 0.0071191107 -0.0042279534 -396.01787 0 748252 -396.01787 -396.01787 9.1390717e-05 0.00021045087 0.0001319722 -6.8250913e-05 -396.01787 0 Loop time of 0.713291 on 1 procs for 680 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.013908208 -396.017867279 -396.017867279 Force two-norm initial, final = 0.788872 3.83905e-07 Force max component initial, final = 0.713995 1.83831e-07 Final line search alpha, max atom move = 1 1.83831e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60052 | 0.60052 | 0.60052 | 0.0 | 84.19 Neigh | 0.032167 | 0.032167 | 0.032167 | 0.0 | 4.51 Comm | 0.020533 | 0.020533 | 0.020533 | 0.0 | 2.88 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.11 Other | | 0.05918 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 66 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 : 748252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748252 -396.1714 -396.1714 -122.74326 362.48951 86.343372 -817.06267 -396.1714 0 748300 -396.17536 -396.17536 12.533133 16.711648 13.671949 7.215803 -396.17536 0 748400 -396.17546 -396.17546 3.3498719 4.046438 1.1454906 4.8576871 -396.17546 0 748500 -396.17546 -396.17546 0.071392389 0.34529287 -0.17108782 0.039972117 -396.17546 0 748600 -396.17546 -396.17546 0.035276991 0.0065122583 0.039961062 0.059357652 -396.17546 0 748700 -396.17546 -396.17546 -2.7427418e-08 6.6497417e-07 -7.5238903e-07 5.1326094e-09 -396.17546 0 748800 -396.17546 -396.17546 3.4428349e-08 2.3407641e-08 4.5602855e-08 3.4274551e-08 -396.17546 0 748845 -396.17546 -396.17546 1.0301962e-08 7.4944357e-09 1.4524535e-08 8.8869141e-09 -396.17546 0 Loop time of 0.59947 on 1 procs for 593 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 = -396.171400023 -396.175459088 -396.175459088 Force two-norm initial, final = 0.815286 1.69824e-11 Force max component initial, final = 0.713885 1.2689e-11 Final line search alpha, max atom move = 1 1.2689e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49821 | 0.49821 | 0.49821 | 0.0 | 83.11 Neigh | 0.032679 | 0.032679 | 0.032679 | 0.0 | 5.45 Comm | 0.017986 | 0.017986 | 0.017986 | 0.0 | 3.00 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.09 Other | | 0.04992 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748845 -396.32732 -396.32732 -134.06873 367.56401 104.99853 -874.76873 -396.32732 0 748900 -396.33178 -396.33178 -13.483186 -6.8255666 -20.75974 -12.864251 -396.33178 0 749000 -396.33183 -396.33183 5.9104329 13.859051 2.6769659 1.1952816 -396.33183 0 749100 -396.33183 -396.33183 0.86109476 1.9641321 -0.58328528 1.2024374 -396.33183 0 749200 -396.33184 -396.33184 -0.082841378 -0.26014004 0.041555841 -0.029939938 -396.33184 0 749209 -396.33184 -396.33184 0.081654305 0.061519767 -0.0012585662 0.18470171 -396.33184 0 Loop time of 0.414165 on 1 procs for 364 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 = -396.327315034 -396.331835215 -396.331835215 Force two-norm initial, final = 0.865453 0.000270338 Force max component initial, final = 0.764182 0.0001614 Final line search alpha, max atom move = 1 0.0001614 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33919 | 0.33919 | 0.33919 | 0.0 | 81.90 Neigh | 0.029001 | 0.029001 | 0.029001 | 0.0 | 7.00 Comm | 0.012187 | 0.012187 | 0.012187 | 0.0 | 2.94 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.09 Other | | 0.03334 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 58 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 : 749209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749209 -396.47704 -396.47704 -216.10397 253.35212 100.21755 -1001.8816 -396.47704 0 749300 -396.48212 -396.48212 15.712269 13.732166 4.172451 29.232191 -396.48212 0 749400 -396.48214 -396.48214 1.3482993 2.4217825 0.16646361 1.4566517 -396.48214 0 749500 -396.48214 -396.48214 1.0260606 1.5954034 -0.66857547 2.1513539 -396.48214 0 749600 -396.48214 -396.48214 -0.13452023 -0.18680683 -0.23728228 0.020528435 -396.48214 0 749700 -396.48214 -396.48214 -0.0035397128 -0.0079279918 -0.0053441217 0.0026529752 -396.48214 0 749800 -396.48214 -396.48214 -0.0003645653 -0.0011030976 0.00066147548 -0.00065207384 -396.48214 0 749900 -396.48214 -396.48214 -1.6000877e-05 -1.1406551e-05 -1.3403921e-05 -2.3192158e-05 -396.48214 0 750000 -396.48214 -396.48214 1.4998569e-08 1.2405995e-08 2.2131472e-08 1.0458241e-08 -396.48214 0 750078 -396.48214 -396.48214 -2.7975964e-09 2.1971224e-09 -4.9612944e-09 -5.6286172e-09 -396.48214 0 Loop time of 0.93748 on 1 procs for 869 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.477037452 -396.48214011 -396.48214011 Force two-norm initial, final = 0.938406 1.0158e-11 Force max component initial, final = 0.875082 4.91774e-12 Final line search alpha, max atom move = 1 4.91774e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79653 | 0.79653 | 0.79653 | 0.0 | 84.97 Neigh | 0.033584 | 0.033584 | 0.033584 | 0.0 | 3.58 Comm | 0.026667 | 0.026667 | 0.026667 | 0.0 | 2.84 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.09 Other | | 0.07967 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750078 -396.61531 -396.61531 -239.75672 91.324859 128.244 -938.83901 -396.61531 0 750100 -396.61841 -396.61841 43.190302 45.284187 67.242699 17.044019 -396.61841 0 750200 -396.61882 -396.61882 -3.2880239 -10.578113 4.6426257 -3.9285848 -396.61882 0 750300 -396.61882 -396.61882 -0.82724707 0.10873386 -2.3103808 -0.28009426 -396.61882 0 750400 -396.61882 -396.61882 -0.3225449 -0.5399816 0.40762765 -0.83528075 -396.61882 0 750500 -396.61882 -396.61882 -0.15273008 -0.30537249 -0.4064863 0.25366856 -396.61882 0 750600 -396.61882 -396.61882 -0.000180198 -0.0012111923 -0.0027612339 0.0034318323 -396.61882 0 750655 -396.61882 -396.61882 0.00013037492 0.00011382591 0.00011161386 0.00016568498 -396.61882 0 Loop time of 0.595856 on 1 procs for 577 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.615310488 -396.618821789 -396.618821789 Force two-norm initial, final = 0.8552 3.09365e-07 Force max component initial, final = 0.819843 1.44724e-07 Final line search alpha, max atom move = 1 1.44724e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50347 | 0.50347 | 0.50347 | 0.0 | 84.50 Neigh | 0.019682 | 0.019682 | 0.019682 | 0.0 | 3.30 Comm | 0.021088 | 0.021088 | 0.021088 | 0.0 | 3.54 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.09 Other | | 0.05094 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750655 -396.73011 -396.73011 -237.71237 -98.804329 166.66458 -780.99735 -396.73011 0 750700 -396.73214 -396.73214 87.865045 99.950239 66.437464 97.207432 -396.73214 0 750800 -396.73226 -396.73226 0.98026349 -0.19529834 1.3007049 1.8353839 -396.73226 0 750900 -396.73226 -396.73226 0.36867155 -0.043416381 -0.046198404 1.1956294 -396.73226 0 751000 -396.73226 -396.73226 -0.592418 -0.58310933 -0.41557054 -0.77857412 -396.73226 0 751100 -396.73226 -396.73226 -0.17351498 -0.15236208 -0.16448242 -0.20370044 -396.73226 0 751115 -396.73226 -396.73226 0.0019131357 0.0010496835 0.021871178 -0.017181454 -396.73226 0 Loop time of 0.482911 on 1 procs for 460 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.730105228 -396.732259323 -396.732259323 Force two-norm initial, final = 0.718623 4.22864e-05 Force max component initial, final = 0.681879 1.9089e-05 Final line search alpha, max atom move = 1 1.9089e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40842 | 0.40842 | 0.40842 | 0.0 | 84.58 Neigh | 0.020124 | 0.020124 | 0.020124 | 0.0 | 4.17 Comm | 0.01392 | 0.01392 | 0.01392 | 0.0 | 2.88 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.10 Other | | 0.03989 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751115 -396.81752 -396.81752 -284.45105 -340.46883 160.55536 -673.43967 -396.81752 0 751200 -396.81915 -396.81915 -4.6675628 -10.057989 6.2860312 -10.230731 -396.81915 0 751300 -396.81918 -396.81918 0.83361819 1.2773069 0.081281321 1.1422664 -396.81918 0 751400 -396.81918 -396.81918 -0.25437461 -0.94733873 -0.53585336 0.72006827 -396.81918 0 751500 -396.81918 -396.81918 -0.047730561 -0.04651622 -0.046114713 -0.050560749 -396.81918 0 751600 -396.81918 -396.81918 5.5991937e-07 -8.4928619e-07 3.4094373e-06 -8.8039301e-07 -396.81918 0 751700 -396.81918 -396.81918 4.4910703e-08 7.5849957e-08 3.4941508e-07 -2.9053293e-07 -396.81918 0 751716 -396.81918 -396.81918 -1.7756141e-08 -1.7163824e-07 -3.2351834e-07 4.4188816e-07 -396.81918 0 Loop time of 0.915977 on 1 procs for 601 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 = -396.817516237 -396.819183279 -396.819183279 Force two-norm initial, final = 0.685511 5.03397e-10 Force max component initial, final = 0.587866 3.85772e-10 Final line search alpha, max atom move = 1 3.85772e-10 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79058 | 0.79058 | 0.79058 | 0.0 | 86.31 Neigh | 0.046144 | 0.046144 | 0.046144 | 0.0 | 5.04 Comm | 0.021002 | 0.021002 | 0.021002 | 0.0 | 2.29 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.07 Other | | 0.05747 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751716 -396.87916 -396.87916 -264.97527 -509.59199 193.46774 -478.80157 -396.87916 0 751800 -396.88002 -396.88002 -6.5592095 -4.0362951 -10.481284 -5.1600495 -396.88002 0 751900 -396.88004 -396.88004 2.0334719 0.88936038 2.2932344 2.917821 -396.88004 0 752000 -396.88004 -396.88004 0.497814 0.33216858 -0.49708487 1.6583583 -396.88004 0 752100 -396.88005 -396.88005 -0.12713824 -0.53521385 -0.096067853 0.24986699 -396.88005 0 752200 -396.88005 -396.88005 -0.020159741 -0.003159863 -0.025923187 -0.031396174 -396.88005 0 752268 -396.88005 -396.88005 0.00035512143 0.0009209003 -0.0023958183 0.0025402823 -396.88005 0 Loop time of 0.619057 on 1 procs for 552 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.879157061 -396.880045084 -396.880045084 Force two-norm initial, final = 0.639356 3.2476e-06 Force max component initial, final = 0.444741 2.217e-06 Final line search alpha, max atom move = 1 2.217e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50571 | 0.50571 | 0.50571 | 0.0 | 81.69 Neigh | 0.033523 | 0.033523 | 0.033523 | 0.0 | 5.42 Comm | 0.029818 | 0.029818 | 0.029818 | 0.0 | 4.82 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.08 Other | | 0.04938 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 66 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 : 752268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752268 -396.91492 -396.91492 -161.64656 -547.47252 276.11205 -213.57922 -396.91492 0 752300 -396.91518 -396.91518 4.0674416 4.666459 3.4272322 4.1086335 -396.91518 0 752400 -396.91519 -396.91519 0.11114224 1.3136623 0.036315099 -1.0165507 -396.91519 0 752500 -396.91519 -396.91519 -0.40856643 -0.6358143 0.046172428 -0.63605741 -396.91519 0 752600 -396.91519 -396.91519 -0.29404793 0.54265414 -0.16950425 -1.2552937 -396.91519 0 752700 -396.91519 -396.91519 0.0029089024 0.03074122 -0.019050211 -0.0029643024 -396.91519 0 752800 -396.91519 -396.91519 0.0006202078 0.000641826 0.00050301577 0.00071578163 -396.91519 0 752829 -396.91519 -396.91519 -6.8205895e-07 -2.9385603e-06 -2.1459579e-06 3.0383413e-06 -396.91519 0 Loop time of 0.59053 on 1 procs for 561 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.914919759 -396.915192023 -396.915192023 Force two-norm initial, final = 0.5677 6.31483e-08 Force max component initial, final = 0.477707 1.64812e-08 Final line search alpha, max atom move = 1 1.64812e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51224 | 0.51224 | 0.51224 | 0.0 | 86.74 Neigh | 0.010328 | 0.010328 | 0.010328 | 0.0 | 1.75 Comm | 0.016475 | 0.016475 | 0.016475 | 0.0 | 2.79 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.09 Other | | 0.05082 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 752829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752829 -396.92537 -396.92537 -45.970573 -486.6046 356.32566 -7.6327768 -396.92537 0 752900 -396.92551 -396.92551 -0.49479785 1.192985 -0.96639968 -1.7109789 -396.92551 0 753000 -396.92551 -396.92551 2.0804686 0.64317373 4.3901401 1.2080919 -396.92551 0 753100 -396.92551 -396.92551 0.18178638 -0.22818841 0.34000682 0.43354071 -396.92551 0 753200 -396.92551 -396.92551 0.032270372 0.1153128 0.080514164 -0.09901585 -396.92551 0 753300 -396.92551 -396.92551 -1.3585218e-05 -0.00038037878 -0.00010715209 0.00044677522 -396.92551 0 753400 -396.92551 -396.92551 -2.5121353e-07 -1.5204998e-06 1.9610426e-06 -1.1941833e-06 -396.92551 0 753500 -396.92551 -396.92551 -4.136798e-10 1.4881952e-09 -2.3939426e-09 -3.3529197e-10 -396.92551 0 753600 -396.92551 -396.92551 4.6875515e-09 1.0583294e-08 7.7454765e-09 -4.2661162e-09 -396.92551 0 753661 -396.92551 -396.92551 3.0114023e-10 6.05009e-09 -2.1016735e-09 -3.0449958e-09 -396.92551 0 Loop time of 0.837301 on 1 procs for 832 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 = -396.925371492 -396.925508887 -396.925508887 Force two-norm initial, final = 0.526353 6.45057e-12 Force max component initial, final = 0.424547 5.2802e-12 Final line search alpha, max atom move = 1 5.2802e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7363 | 0.7363 | 0.7363 | 0.0 | 87.94 Neigh | 0.0036702 | 0.0036702 | 0.0036702 | 0.0 | 0.44 Comm | 0.022926 | 0.022926 | 0.022926 | 0.0 | 2.74 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.10 Other | | 0.07345 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753661 -396.91112 -396.91112 46.665302 -383.20282 420.35513 102.8436 -396.91112 0 753700 -396.91126 -396.91126 -6.7713445 0.87312144 -15.050548 -6.1366072 -396.91126 0 753800 -396.91126 -396.91126 -0.0089301019 -0.036212377 0.12640051 -0.11697844 -396.91126 0 753833 -396.91126 -396.91126 0.027043405 0.057957413 0.029307264 -0.0061344622 -396.91126 0 Loop time of 0.178017 on 1 procs for 172 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 = -396.911124179 -396.91126081 -396.91126081 Force two-norm initial, final = 0.504495 0.000105465 Force max component initial, final = 0.366734 5.05821e-05 Final line search alpha, max atom move = 1 5.05821e-05 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15316 | 0.15316 | 0.15316 | 0.0 | 86.04 Neigh | 0.003722 | 0.003722 | 0.003722 | 0.0 | 2.09 Comm | 0.0051515 | 0.0051515 | 0.0051515 | 0.0 | 2.89 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.09 Other | | 0.01576 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753833 -396.8728 -396.8728 133.42004 -263.83326 460.64007 203.45331 -396.8728 0 753900 -396.87298 -396.87298 1.3848093 1.5392401 1.761999 0.85318894 -396.87298 0 754000 -396.87298 -396.87298 0.19889054 -0.13331145 0.54524781 0.18473527 -396.87298 0 754100 -396.87298 -396.87298 0.019166867 0.030448952 0.0073092093 0.019742439 -396.87298 0 754200 -396.87298 -396.87298 0.0095823835 0.0086321764 0.0097488559 0.010366118 -396.87298 0 754300 -396.87298 -396.87298 7.3768649e-06 7.819881e-05 4.8417861e-05 -0.00010448608 -396.87298 0 754400 -396.87298 -396.87298 3.2675609e-07 3.3166668e-07 5.1514063e-07 1.3346097e-07 -396.87298 0 754474 -396.87298 -396.87298 -7.7252399e-09 -1.2251708e-08 -1.4236914e-09 -9.50032e-09 -396.87298 0 Loop time of 0.672383 on 1 procs for 641 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.872800021 -396.872980996 -396.872980996 Force two-norm initial, final = 0.496748 1.37569e-11 Force max component initial, final = 0.401893 1.0693e-11 Final line search alpha, max atom move = 1 1.0693e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58619 | 0.58619 | 0.58619 | 0.0 | 87.18 Neigh | 0.0084689 | 0.0084689 | 0.0084689 | 0.0 | 1.26 Comm | 0.018508 | 0.018508 | 0.018508 | 0.0 | 2.75 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.09 Other | | 0.05847 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 754474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754474 -396.81555 -396.81555 262.58651 -102.0051 467.88909 421.87555 -396.81555 0 754500 -396.81612 -396.81612 -15.127977 -11.188175 -11.280493 -22.915265 -396.81612 0 754600 -396.81619 -396.81619 -3.5632218 -0.43390362 -4.3229514 -5.9328103 -396.81619 0 754700 -396.81619 -396.81619 1.7133118 -1.3295509 3.3961937 3.0732927 -396.81619 0 754800 -396.81619 -396.81619 1.7191776 3.3234076 -0.19232166 2.0264467 -396.81619 0 754900 -396.81619 -396.81619 0.050239964 -0.29657966 0.078623194 0.36867636 -396.81619 0 755000 -396.81619 -396.81619 -4.6109895e-06 -2.6358947e-05 -2.5923145e-05 3.8449124e-05 -396.81619 0 755100 -396.81619 -396.81619 -1.4740675e-08 -8.9576953e-09 -4.5527435e-08 1.0263104e-08 -396.81619 0 755200 -396.81619 -396.81619 1.2091555e-09 -5.3000901e-08 4.6532793e-08 1.0095574e-08 -396.81619 0 755266 -396.81619 -396.81619 3.0115147e-09 7.7299694e-10 3.8516525e-09 4.4098947e-09 -396.81619 0 Loop time of 0.809568 on 1 procs for 792 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.815551733 -396.816190816 -396.816190816 Force two-norm initial, final = 0.562824 5.41115e-12 Force max component initial, final = 0.408253 3.84797e-12 Final line search alpha, max atom move = 1 3.84797e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69108 | 0.69108 | 0.69108 | 0.0 | 85.36 Neigh | 0.024162 | 0.024162 | 0.024162 | 0.0 | 2.98 Comm | 0.02347 | 0.02347 | 0.02347 | 0.0 | 2.90 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.09 Other | | 0.06995 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 755266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755266 -396.75281 -396.75281 371.37109 12.250466 426.78819 675.07462 -396.75281 0 755300 -396.75449 -396.75449 -4.6778137 -18.450928 34.637528 -30.220041 -396.75449 0 755400 -396.75468 -396.75468 13.935136 18.032821 4.6230794 19.149509 -396.75468 0 755500 -396.75468 -396.75468 0.20179383 -0.94559825 4.1016217 -2.550642 -396.75468 0 755600 -396.75468 -396.75468 -0.47849863 0.1305377 -0.773743 -0.79229057 -396.75468 0 755700 -396.75468 -396.75468 -0.002121579 -0.012990389 0.0092252579 -0.0025996065 -396.75468 0 755759 -396.75468 -396.75468 0.0014965976 0.0015564405 0.0031551345 -0.00022178223 -396.75468 0 Loop time of 0.49195 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.752811393 -396.754683491 -396.754683491 Force two-norm initial, final = 0.713031 3.09291e-06 Force max component initial, final = 0.589139 2.75397e-06 Final line search alpha, max atom move = 1 2.75397e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40043 | 0.40043 | 0.40043 | 0.0 | 81.40 Neigh | 0.036368 | 0.036368 | 0.036368 | 0.0 | 7.39 Comm | 0.015122 | 0.015122 | 0.015122 | 0.0 | 3.07 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.09 Other | | 0.03945 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755759 -396.69663 -396.69663 265.53702 -163.42573 339.20147 620.83531 -396.69663 0 755800 -396.69818 -396.69818 -2.5540149 5.0258049 -13.676272 0.98842211 -396.69818 0 755900 -396.69826 -396.69826 -2.8817725 -3.51102 -4.9927878 -0.14150971 -396.69826 0 756000 -396.69826 -396.69826 -0.68008157 1.214073 -1.9908472 -1.2634705 -396.69826 0 756100 -396.69826 -396.69826 -0.015890612 -0.036333458 0.01641111 -0.027749487 -396.69826 0 756200 -396.69826 -396.69826 -2.7565219e-07 3.3464261e-06 -1.8422129e-05 1.4248746e-05 -396.69826 0 756300 -396.69826 -396.69826 -1.6251068e-06 -4.8466462e-07 -1.9312338e-06 -2.4594219e-06 -396.69826 0 756361 -396.69826 -396.69826 9.7761102e-08 -1.4502678e-09 1.3815915e-07 1.5657443e-07 -396.69826 0 Loop time of 0.725912 on 1 procs for 602 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 = -396.696626829 -396.698257139 -396.698257139 Force two-norm initial, final = 0.648634 1.82804e-10 Force max component initial, final = 0.541954 1.3667e-10 Final line search alpha, max atom move = 1 1.3667e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61189 | 0.61189 | 0.61189 | 0.0 | 84.29 Neigh | 0.040271 | 0.040271 | 0.040271 | 0.0 | 5.55 Comm | 0.018272 | 0.018272 | 0.018272 | 0.0 | 2.52 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.08 Other | | 0.05476 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756361 -396.64777 -396.64777 111.33024 -361.70463 242.29891 453.39645 -396.64777 0 756400 -396.64862 -396.64862 51.591559 13.399519 93.058734 48.316423 -396.64862 0 756500 -396.64865 -396.64865 0.11522788 0.14763139 0.81370788 -0.61565563 -396.64865 0 756600 -396.64865 -396.64865 0.049002748 0.069461772 -0.10896433 0.1865108 -396.64865 0 756700 -396.64865 -396.64865 0.00034604058 0.0010308307 -0.001161699 0.0011689901 -396.64865 0 756800 -396.64865 -396.64865 -1.4836475e-07 -1.0076968e-06 7.725856e-07 -2.0998304e-07 -396.64865 0 756884 -396.64865 -396.64865 8.5191375e-10 7.5784526e-09 -2.3735142e-10 -4.78536e-09 -396.64865 0 Loop time of 0.519072 on 1 procs for 523 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 = -396.647772377 -396.648654844 -396.648654844 Force two-norm initial, final = 0.557104 1.2473e-11 Force max component initial, final = 0.39587 6.61926e-12 Final line search alpha, max atom move = 1 6.61926e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44212 | 0.44212 | 0.44212 | 0.0 | 85.18 Neigh | 0.014402 | 0.014402 | 0.014402 | 0.0 | 2.77 Comm | 0.01516 | 0.01516 | 0.01516 | 0.0 | 2.92 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.10 Other | | 0.04678 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 756884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756884 -396.60894 -396.60894 34.019627 -354.3108 151.60909 304.76059 -396.60894 0 756900 -396.60927 -396.60927 11.305925 -0.36206578 -75.957172 110.23701 -396.60927 0 757000 -396.60934 -396.60934 -1.2310208 -1.5468833 -2.5431655 0.39698635 -396.60934 0 757100 -396.60934 -396.60934 -2.6847993 -2.8931686 0.45107645 -5.6123056 -396.60934 0 757200 -396.60934 -396.60934 -0.73330221 -0.54475957 -1.4892713 -0.16587575 -396.60934 0 757300 -396.60934 -396.60934 -0.37996616 0.54359638 -0.3498457 -1.3336492 -396.60934 0 757400 -396.60934 -396.60934 -2.4181143e-05 0.00035818258 0.0014051077 -0.0018358337 -396.60934 0 757500 -396.60934 -396.60934 -6.7676656e-05 -7.7541431e-05 -0.00015013071 2.4642172e-05 -396.60934 0 757600 -396.60934 -396.60934 -7.9578359e-06 -5.9668344e-06 -9.0657941e-06 -8.8408793e-06 -396.60934 0 757700 -396.60934 -396.60934 -1.6551372e-08 -5.2993579e-09 1.4365361e-09 -4.5791293e-08 -396.60934 0 757708 -396.60934 -396.60934 2.1382375e-09 1.4266156e-09 -2.9368994e-09 7.9249962e-09 -396.60934 0 Loop time of 0.993578 on 1 procs for 824 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.608937776 -396.609342775 -396.609342775 Force two-norm initial, final = 0.433309 1.26149e-11 Force max component initial, final = 0.309387 6.91923e-12 Final line search alpha, max atom move = 1 6.91923e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8611 | 0.8611 | 0.8611 | 0.0 | 86.67 Neigh | 0.013097 | 0.013097 | 0.013097 | 0.0 | 1.32 Comm | 0.044324 | 0.044324 | 0.044324 | 0.0 | 4.46 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.08 Other | | 0.07406 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 757708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757708 -396.58534 -396.58534 -1.0547178 -218.42954 59.284263 155.98113 -396.58534 0 757800 -396.58545 -396.58545 -1.8471191 -1.8371063 -1.374466 -2.3297849 -396.58545 0 757900 -396.58545 -396.58545 -0.036312042 0.16860117 -0.093681878 -0.18385542 -396.58545 0 758000 -396.58545 -396.58545 0.095058706 0.85178966 0.68935779 -1.2559713 -396.58545 0 758100 -396.58545 -396.58545 -0.014337193 -0.031982756 -0.069961374 0.058932552 -396.58545 0 758200 -396.58545 -396.58545 -0.022249786 0.00022734632 -0.041354471 -0.025622233 -396.58545 0 758300 -396.58545 -396.58545 0.00027441862 -0.0010571752 0.0014682016 0.00041222942 -396.58545 0 758400 -396.58545 -396.58545 2.3620338e-06 9.8269011e-07 1.2535438e-06 4.8498676e-06 -396.58545 0 758500 -396.58545 -396.58545 -1.1090765e-09 -2.0916158e-08 1.1378524e-07 -9.6196307e-08 -396.58545 0 758559 -396.58545 -396.58545 -3.4155934e-09 -4.092968e-09 1.9602169e-09 -8.1140291e-09 -396.58545 0 Loop time of 0.8865 on 1 procs for 851 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 = -396.585344153 -396.585454207 -396.585454207 Force two-norm initial, final = 0.241808 9.2471e-12 Force max component initial, final = 0.190743 7.08491e-12 Final line search alpha, max atom move = 1 7.08491e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77049 | 0.77049 | 0.77049 | 0.0 | 86.91 Neigh | 0.0065305 | 0.0065305 | 0.0065305 | 0.0 | 0.74 Comm | 0.025314 | 0.025314 | 0.025314 | 0.0 | 2.86 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.10 Other | | 0.08311 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758559 -396.58037 -396.58037 -30.265995 -40.904037 -38.047449 -11.846499 -396.58037 0 758600 -396.58039 -396.58039 -4.6020149 1.279863 -6.3051344 -8.7807734 -396.58039 0 758700 -396.58039 -396.58039 -0.2281833 -0.029523141 -0.21738165 -0.43764511 -396.58039 0 758800 -396.58039 -396.58039 -0.023000689 0.01035597 -0.0062534477 -0.073104589 -396.58039 0 758900 -396.58039 -396.58039 -0.0016308387 -0.0023341883 0.00014845367 -0.0027067814 -396.58039 0 759000 -396.58039 -396.58039 -2.1627195e-07 -5.8758078e-07 -2.5511526e-07 1.9388018e-07 -396.58039 0 759100 -396.58039 -396.58039 -2.1027327e-08 -2.645722e-08 -3.3789101e-08 -2.8356603e-09 -396.58039 0 759138 -396.58039 -396.58039 -5.4104122e-10 -4.0237072e-10 1.6723488e-10 -1.3879878e-09 -396.58039 0 Loop time of 0.617929 on 1 procs for 579 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 = -396.580371609 -396.580392171 -396.580392171 Force two-norm initial, final = 0.0517963 2.26238e-12 Force max component initial, final = 0.0357196 1.21203e-12 Final line search alpha, max atom move = 1 1.21203e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5407 | 0.5407 | 0.5407 | 0.0 | 87.50 Neigh | 0.0044842 | 0.0044842 | 0.0044842 | 0.0 | 0.73 Comm | 0.017076 | 0.017076 | 0.017076 | 0.0 | 2.76 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.09 Other | | 0.05495 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 759138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759138 -396.5941 -396.5941 -67.811222 131.12618 -137.29223 -197.26761 -396.5941 0 759200 -396.59429 -396.59429 -1.9924295 3.4303596 -12.822218 3.41457 -396.59429 0 759300 -396.5943 -396.5943 -0.24815828 -0.24899493 -0.94459905 0.44911915 -396.5943 0 759400 -396.5943 -396.5943 -1.7188192 -2.0657787 -1.8819897 -1.2086891 -396.5943 0 759500 -396.5943 -396.5943 -0.0087040919 -0.033869021 -0.046086892 0.053843636 -396.5943 0 759600 -396.5943 -396.5943 0.015668612 0.017876903 0.016468151 0.012660783 -396.5943 0 759700 -396.5943 -396.5943 -1.7986647e-07 -5.5073028e-05 3.856539e-05 1.5968039e-05 -396.5943 0 759800 -396.5943 -396.5943 -1.4121234e-06 -1.335802e-05 -1.0531724e-06 1.0174822e-05 -396.5943 0 759864 -396.5943 -396.5943 -2.5868425e-07 -9.3597125e-08 1.7233723e-07 -8.5479286e-07 -396.5943 0 Loop time of 0.783435 on 1 procs for 726 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.594099077 -396.594296509 -396.594296509 Force two-norm initial, final = 0.24317 7.71195e-10 Force max component initial, final = 0.172261 7.46461e-10 Final line search alpha, max atom move = 1 7.46461e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66814 | 0.66814 | 0.66814 | 0.0 | 85.28 Neigh | 0.021907 | 0.021907 | 0.021907 | 0.0 | 2.80 Comm | 0.022578 | 0.022578 | 0.022578 | 0.0 | 2.88 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.09 Other | | 0.06992 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759864 -396.62381 -396.62381 -126.04053 239.94784 -234.87141 -383.19803 -396.62381 0 759900 -396.62441 -396.62441 2.7001336 -0.070719919 1.5846325 6.5864884 -396.62441 0 760000 -396.62444 -396.62444 0.63307971 1.0905474 0.33993369 0.46875803 -396.62444 0 760100 -396.62444 -396.62444 0.67393479 1.2142195 0.13321471 0.67437017 -396.62444 0 760200 -396.62444 -396.62444 0.31213038 0.54808644 0.14773107 0.24057364 -396.62444 0 760300 -396.62444 -396.62444 -0.0093224 0.42546156 -0.62960305 0.17617429 -396.62444 0 760400 -396.62444 -396.62444 0.0036643277 0.0069955787 0.0092708875 -0.005273483 -396.62444 0 760500 -396.62444 -396.62444 -0.0011871836 -0.00029912699 -0.002939132 -0.00032329174 -396.62444 0 760600 -396.62444 -396.62444 7.4705464e-05 7.4815964e-05 7.4069733e-05 7.5230693e-05 -396.62444 0 760700 -396.62444 -396.62444 -5.2841592e-09 -3.3373564e-08 2.2757499e-09 1.5245337e-08 -396.62444 0 760701 -396.62444 -396.62444 2.3030791e-09 8.1097913e-09 4.902849e-09 -6.1034029e-09 -396.62444 0 Loop time of 0.90091 on 1 procs for 837 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 = -396.623805238 -396.624444219 -396.624444219 Force two-norm initial, final = 0.451911 1.94334e-11 Force max component initial, final = 0.3346 7.07923e-12 Final line search alpha, max atom move = 1 7.07923e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7743 | 0.7743 | 0.7743 | 0.0 | 85.95 Neigh | 0.017084 | 0.017084 | 0.017084 | 0.0 | 1.90 Comm | 0.026123 | 0.026123 | 0.026123 | 0.0 | 2.90 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.10 Other | | 0.08233 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 760701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760701 -396.66629 -396.66629 -240.24726 180.47535 -334.62094 -566.59619 -396.66629 0 760800 -396.66763 -396.66763 8.1782836 5.3259936 12.239251 6.9696058 -396.66763 0 760900 -396.66765 -396.66765 1.8919117 1.6508324 2.3332284 1.6916742 -396.66765 0 761000 -396.66765 -396.66765 -0.057141576 -0.30362826 0.24374416 -0.11154062 -396.66765 0 761082 -396.66765 -396.66765 -0.073118849 -0.089103205 -0.047902062 -0.08235128 -396.66765 0 Loop time of 0.453454 on 1 procs for 381 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 = -396.666288667 -396.667649272 -396.667649272 Force two-norm initial, final = 0.607617 0.000114695 Force max component initial, final = 0.494682 7.77655e-05 Final line search alpha, max atom move = 1 7.77655e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34845 | 0.34845 | 0.34845 | 0.0 | 76.84 Neigh | 0.050589 | 0.050589 | 0.050589 | 0.0 | 11.16 Comm | 0.015368 | 0.015368 | 0.015368 | 0.0 | 3.39 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.09 Other | | 0.03855 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 99 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761082 -396.72024 -396.72024 -376.49259 12.147062 -433.43307 -708.19177 -396.72024 0 761100 -396.72191 -396.72191 6.3825232 -46.170437 90.826109 -25.508103 -396.72191 0 761200 -396.72233 -396.72233 3.4108635 2.6890576 5.5837435 1.9597893 -396.72233 0 761300 -396.72233 -396.72233 0.98542195 2.5311079 1.0645542 -0.63939628 -396.72233 0 761400 -396.72234 -396.72234 0.92858409 -0.079914817 0.84574271 2.0199244 -396.72234 0 761500 -396.72234 -396.72234 0.85961132 0.91746752 0.81409265 0.8472738 -396.72234 0 761600 -396.72234 -396.72234 0.00039323066 0.0006640971 0.0006552899 -0.00013969502 -396.72234 0 761700 -396.72234 -396.72234 0.0009326114 0.0012710568 0.0008101647 0.00071661268 -396.72234 0 761800 -396.72234 -396.72234 -1.7227719e-07 -8.5585806e-08 -1.5104417e-07 -2.8020159e-07 -396.72234 0 761900 -396.72234 -396.72234 -1.0466884e-07 -1.0144458e-08 -2.1538996e-07 -8.8472107e-08 -396.72234 0 761980 -396.72234 -396.72234 7.1584289e-10 2.7287109e-09 1.1152296e-09 -1.6964118e-09 -396.72234 0 Loop time of 1.34487 on 1 procs for 898 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 = -396.720241575 -396.722335547 -396.722335547 Force two-norm initial, final = 0.741426 3.42226e-12 Force max component initial, final = 0.618179 2.38096e-12 Final line search alpha, max atom move = 1 2.38096e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1459 | 1.1459 | 1.1459 | 0.0 | 85.21 Neigh | 0.02975 | 0.02975 | 0.02975 | 0.0 | 2.21 Comm | 0.065938 | 0.065938 | 0.065938 | 0.0 | 4.90 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.07 Other | | 0.1021 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761980 -396.78059 -396.78059 -334.53777 64.51433 -507.02255 -561.10507 -396.78059 0 762000 -396.7816 -396.7816 -31.095507 -108.60393 -4.605147 19.922551 -396.7816 0 762100 -396.78179 -396.78179 -2.5801329 1.686882 -2.6101817 -6.817099 -396.78179 0 762200 -396.7818 -396.7818 1.7179528 1.2070232 1.7884072 2.1584281 -396.7818 0 762300 -396.7818 -396.7818 1.0629849 0.69617348 1.5494362 0.94334506 -396.7818 0 762400 -396.7818 -396.7818 -0.24607597 -0.30542573 1.1992635 -1.6320657 -396.7818 0 762500 -396.7818 -396.7818 -0.011997652 -0.018648535 -0.0059298688 -0.011414553 -396.7818 0 762555 -396.7818 -396.7818 0.0034044366 0.0036137167 0.0020512166 0.0045483764 -396.7818 0 Loop time of 0.649655 on 1 procs for 575 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 = -396.780594025 -396.781797661 -396.781797661 Force two-norm initial, final = 0.673541 5.4746e-06 Force max component initial, final = 0.489644 3.96895e-06 Final line search alpha, max atom move = 1 3.96895e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52133 | 0.52133 | 0.52133 | 0.0 | 80.25 Neigh | 0.049291 | 0.049291 | 0.049291 | 0.0 | 7.59 Comm | 0.02072 | 0.02072 | 0.02072 | 0.0 | 3.19 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.09 Other | | 0.05758 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762555 -396.82942 -396.82942 -154.33047 307.46461 -529.49835 -240.95768 -396.82942 0 762600 -396.82968 -396.82968 38.975388 40.488026 23.938405 52.499733 -396.82968 0 762700 -396.82969 -396.82969 1.733172 0.11100035 2.8449207 2.243595 -396.82969 0 762800 -396.82969 -396.82969 1.3266608 1.2335439 1.6178003 1.1286381 -396.82969 0 762900 -396.82969 -396.82969 0.74078229 0.85522022 0.60910596 0.7580207 -396.82969 0 763000 -396.82969 -396.82969 -0.76218412 -0.77456592 -1.6946142 0.18262778 -396.82969 0 763100 -396.82969 -396.82969 -0.20183817 -0.35179 0.1467473 -0.40047181 -396.82969 0 763200 -396.82969 -396.82969 -0.21387832 0.076962426 -0.39150066 -0.32709672 -396.82969 0 763300 -396.82969 -396.82969 -0.065804425 0.044432164 -0.041626578 -0.20021886 -396.82969 0 763400 -396.82969 -396.82969 -0.00059889967 -0.0016055544 -0.0010432937 0.00085214911 -396.82969 0 763500 -396.82969 -396.82969 -1.1456237e-05 -7.1666307e-06 -1.1107349e-05 -1.6094732e-05 -396.82969 0 763600 -396.82969 -396.82969 8.3767347e-09 -4.6864075e-07 1.2982843e-06 -8.0451334e-07 -396.82969 0 763678 -396.82969 -396.82969 6.5177313e-10 -7.7321819e-10 1.4815967e-08 -1.2087429e-08 -396.82969 0 Loop time of 1.23543 on 1 procs for 1123 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.829422775 -396.829693791 -396.829693791 Force two-norm initial, final = 0.575516 2.03552e-11 Force max component initial, final = 0.461958 1.29292e-11 Final line search alpha, max atom move = 1 1.29292e-11 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.071 | 1.071 | 1.071 | 0.0 | 86.69 Neigh | 0.013664 | 0.013664 | 0.013664 | 0.0 | 1.11 Comm | 0.035313 | 0.035313 | 0.035313 | 0.0 | 2.86 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.10 Other | | 0.1139 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 763678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763678 -396.85494 -396.85494 -50.462795 451.21127 -508.99818 -93.601468 -396.85494 0 763700 -396.85511 -396.85511 0.99117567 -1.4389832 0.26741609 4.1450942 -396.85511 0 763800 -396.85511 -396.85511 -1.8027498 -4.5019967 0.37938558 -1.2856382 -396.85511 0 763900 -396.85511 -396.85511 -0.073629911 -0.099919781 -0.1254274 0.0044574434 -396.85511 0 764000 -396.85511 -396.85511 -0.0040430006 0.0033075652 -0.00059642619 -0.014840141 -396.85511 0 764100 -396.85511 -396.85511 -7.1080456e-05 3.1194866e-05 6.1269875e-05 -0.00030570611 -396.85511 0 764200 -396.85511 -396.85511 -1.6013962e-08 -1.4257045e-07 9.6248262e-08 -1.7197004e-09 -396.85511 0 764254 -396.85511 -396.85511 -1.4958696e-09 -6.3146697e-10 -1.639604e-09 -2.2165379e-09 -396.85511 0 Loop time of 0.616938 on 1 procs for 576 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.854936396 -396.855114677 -396.855114677 Force two-norm initial, final = 0.599084 3.38129e-12 Force max component initial, final = 0.444028 1.93361e-12 Final line search alpha, max atom move = 1 1.93361e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53863 | 0.53863 | 0.53863 | 0.0 | 87.31 Neigh | 0.0033476 | 0.0033476 | 0.0033476 | 0.0 | 0.54 Comm | 0.017219 | 0.017219 | 0.017219 | 0.0 | 2.79 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.10 Other | | 0.057 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 764254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764254 -396.85474 -396.85474 25.855201 539.50705 -457.15173 -4.7897233 -396.85474 0 764300 -396.85492 -396.85492 0.68387549 2.049248 -1.6221873 1.6245658 -396.85492 0 764400 -396.85492 -396.85492 -0.79663355 -2.8515746 -0.20087015 0.66254414 -396.85492 0 764500 -396.85492 -396.85492 0.018347484 1.2901313 -0.099675558 -1.1354133 -396.85492 0 764600 -396.85492 -396.85492 0.44943229 0.36060701 0.66259949 0.32509036 -396.85492 0 764699 -396.85492 -396.85492 0.023798304 0.027390066 -0.058373527 0.10237837 -396.85492 0 Loop time of 0.471762 on 1 procs for 445 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.85474149 -396.854919766 -396.854919766 Force two-norm initial, final = 0.616925 0.000109836 Force max component initial, final = 0.470627 8.93102e-05 Final line search alpha, max atom move = 1 8.93102e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41387 | 0.41387 | 0.41387 | 0.0 | 87.73 Neigh | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.17 Comm | 0.013199 | 0.013199 | 0.013199 | 0.0 | 2.80 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.10 Other | | 0.04335 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 764699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764699 -396.82858 -396.82858 110.52787 589.73033 -386.70263 128.55591 -396.82858 0 764700 -396.82873 -396.82873 -221.28818 -161.42975 -273.32089 -229.11389 -396.82873 0 764800 -396.82879 -396.82879 -0.137658 -0.20171952 -0.01804794 -0.19320653 -396.82879 0 764900 -396.82879 -396.82879 -1.3752447 -1.3594504 -1.9348498 -0.83143379 -396.82879 0 765000 -396.82879 -396.82879 0.024807215 -0.38357654 0.17199647 0.28600171 -396.82879 0 765100 -396.82879 -396.82879 -0.0021710142 -0.04713327 0.0081624931 0.032457734 -396.82879 0 765200 -396.82879 -396.82879 0.00025300143 0.00013533909 0.00036662938 0.00025703581 -396.82879 0 765300 -396.82879 -396.82879 -4.5187136e-07 3.5854803e-06 1.0203201e-05 -1.5144295e-05 -396.82879 0 765400 -396.82879 -396.82879 5.3284899e-09 -4.6656817e-09 5.8959398e-09 1.4755212e-08 -396.82879 0 765500 -396.82879 -396.82879 7.9056085e-09 -1.9243976e-08 1.0346737e-08 3.2614064e-08 -396.82879 0 765541 -396.82879 -396.82879 2.1052561e-09 1.0903443e-09 4.6830409e-10 4.7571199e-09 -396.82879 0 Loop time of 0.882512 on 1 procs for 842 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 = -396.828577662 -396.828792251 -396.828792251 Force two-norm initial, final = 0.625638 4.92076e-12 Force max component initial, final = 0.514448 4.15003e-12 Final line search alpha, max atom move = 1 4.15003e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75943 | 0.75943 | 0.75943 | 0.0 | 86.05 Neigh | 0.011914 | 0.011914 | 0.011914 | 0.0 | 1.35 Comm | 0.02599 | 0.02599 | 0.02599 | 0.0 | 2.95 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.10 Other | | 0.08415 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 22 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765541 -396.77617 -396.77617 194.8648 568.09007 -308.85026 325.3546 -396.77617 0 765600 -396.77667 -396.77667 0.62121571 2.484447 -1.9315778 1.3107779 -396.77667 0 765700 -396.77667 -396.77667 2.360869 0.037827558 4.9903775 2.054402 -396.77667 0 765800 -396.77667 -396.77667 0.81649084 2.1982948 1.5631539 -1.3119762 -396.77667 0 765900 -396.77667 -396.77667 -0.62924967 -0.63220945 -0.53194253 -0.72359703 -396.77667 0 766000 -396.77667 -396.77667 -0.003530168 0.0022801094 -0.0099991082 -0.0028715051 -396.77667 0 766100 -396.77667 -396.77667 0.0019685819 0.0017994303 0.0022035931 0.0019027224 -396.77667 0 766200 -396.77667 -396.77667 -2.0414972e-06 -3.000796e-06 -9.3001068e-07 -2.1936848e-06 -396.77667 0 766300 -396.77667 -396.77667 1.547969e-07 1.573419e-07 2.2472126e-07 8.2327532e-08 -396.77667 0 766400 -396.77667 -396.77667 1.2303439e-08 1.3302285e-08 -3.9794603e-10 2.4005978e-08 -396.77667 0 766494 -396.77667 -396.77667 8.022565e-09 5.621302e-09 -2.447351e-09 2.0893744e-08 -396.77667 0 Loop time of 1.1567 on 1 procs for 953 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 = -396.776169144 -396.776674209 -396.776674209 Force two-norm initial, final = 0.634635 1.96173e-11 Force max component initial, final = 0.495608 1.82284e-11 Final line search alpha, max atom move = 1 1.82284e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99972 | 0.99972 | 0.99972 | 0.0 | 86.43 Neigh | 0.012808 | 0.012808 | 0.012808 | 0.0 | 1.11 Comm | 0.030331 | 0.030331 | 0.030331 | 0.0 | 2.62 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.09 Other | | 0.1126 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766494 -396.69793 -396.69793 244.83683 445.75328 -243.75885 532.51605 -396.69793 0 766500 -396.69873 -396.69873 99.893482 93.932403 -59.768053 265.5161 -396.69873 0 766600 -396.69913 -396.69913 9.921976 19.99093 12.026068 -2.2510705 -396.69913 0 766700 -396.69914 -396.69914 0.12653708 0.19099857 -0.12466465 0.31327732 -396.69914 0 766800 -396.69914 -396.69914 -0.023481031 -0.027586675 -0.065510748 0.02265433 -396.69914 0 766900 -396.69914 -396.69914 -0.0031596512 -0.002349339 -0.0035059477 -0.003623667 -396.69914 0 767000 -396.69914 -396.69914 -7.2984645e-07 -4.6093739e-06 -2.2017235e-06 4.621558e-06 -396.69914 0 767059 -396.69914 -396.69914 8.3713754e-08 1.3822166e-07 1.1541788e-07 -2.4982826e-09 -396.69914 0 Loop time of 0.672993 on 1 procs for 565 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.697929087 -396.699136757 -396.699136757 Force two-norm initial, final = 0.652468 1.57697e-10 Force max component initial, final = 0.464641 1.20601e-10 Final line search alpha, max atom move = 1 1.20601e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55375 | 0.55375 | 0.55375 | 0.0 | 82.28 Neigh | 0.037718 | 0.037718 | 0.037718 | 0.0 | 5.60 Comm | 0.020442 | 0.020442 | 0.020442 | 0.0 | 3.04 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.09 Other | | 0.06033 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767059 -396.59508 -396.59508 204.81964 213.73218 -231.37993 632.10667 -396.59508 0 767100 -396.59662 -396.59662 21.521692 28.610836 15.571966 20.382276 -396.59662 0 767200 -396.5967 -396.5967 -14.335124 -13.502605 -10.60281 -18.899957 -396.5967 0 767300 -396.59671 -396.59671 -4.7756332 -10.11763 2.9773586 -7.1866287 -396.59671 0 767400 -396.59672 -396.59672 -2.6631496 -3.9611498 1.5591692 -5.5874681 -396.59672 0 767500 -396.59673 -396.59673 -0.10622904 0.052113477 -0.12997986 -0.24082073 -396.59673 0 767600 -396.59673 -396.59673 -0.24446846 0.22802386 -0.40041317 -0.56101606 -396.59673 0 767700 -396.59673 -396.59673 -0.023492736 -0.020675951 0.022571053 -0.07237331 -396.59673 0 767800 -396.59673 -396.59673 -0.026337323 -0.025702976 -0.022156907 -0.031152085 -396.59673 0 767900 -396.59673 -396.59673 -5.9480863e-06 -2.2492289e-06 -2.1037899e-05 5.4428688e-06 -396.59673 0 768000 -396.59673 -396.59673 5.6614281e-08 4.6408752e-08 -3.0564517e-08 1.5399861e-07 -396.59673 0 768027 -396.59673 -396.59673 -1.3223146e-08 1.0099702e-07 -1.3775858e-07 -2.9078857e-09 -396.59673 0 Loop time of 0.994692 on 1 procs for 968 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 = -396.595084119 -396.596727562 -396.596727562 Force two-norm initial, final = 0.632184 1.51417e-10 Force max component initial, final = 0.551645 1.20267e-10 Final line search alpha, max atom move = 1 1.20267e-10 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82721 | 0.82721 | 0.82721 | 0.0 | 83.16 Neigh | 0.045385 | 0.045385 | 0.045385 | 0.0 | 4.56 Comm | 0.030447 | 0.030447 | 0.030447 | 0.0 | 3.06 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.10 Other | | 0.09044 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768027 -396.46875 -396.46875 156.40373 -20.700907 -209.69664 699.60872 -396.46875 0 768100 -396.47096 -396.47096 -3.2281216 -7.9457725 -7.6067596 5.8681672 -396.47096 0 768200 -396.47099 -396.47099 2.9548608 1.6808797 4.5495493 2.6341534 -396.47099 0 768300 -396.47099 -396.47099 1.6427427 0.79861702 2.373763 1.7558481 -396.47099 0 768400 -396.47099 -396.47099 -0.44376966 -0.25404774 -0.52911902 -0.5481422 -396.47099 0 768500 -396.47099 -396.47099 -0.062597893 -0.0014555109 -0.24111958 0.054781408 -396.47099 0 768600 -396.47099 -396.47099 -0.23428718 -0.84771775 -0.088668809 0.23352503 -396.47099 0 768700 -396.47099 -396.47099 -0.15523374 -0.078222075 -0.1799456 -0.20753353 -396.47099 0 768800 -396.47099 -396.47099 -0.0017630183 0.00058266179 -0.00016970416 -0.0057020127 -396.47099 0 768900 -396.47099 -396.47099 -5.2803369e-06 3.3242578e-05 1.1339903e-06 -5.0217579e-05 -396.47099 0 769000 -396.47099 -396.47099 -1.7005686e-07 1.7175651e-06 3.4191803e-07 -2.5696538e-06 -396.47099 0 769100 -396.47099 -396.47099 1.61413e-07 -2.9872763e-07 5.1141006e-07 2.7155658e-07 -396.47099 0 769138 -396.47099 -396.47099 -1.0530573e-07 -5.7620622e-08 -2.6160787e-07 3.3112938e-09 -396.47099 0 Loop time of 1.08524 on 1 procs for 1111 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.468746224 -396.470994311 -396.470994311 Force two-norm initial, final = 0.658459 2.34573e-10 Force max component initial, final = 0.610661 2.28413e-10 Final line search alpha, max atom move = 1 2.28413e-10 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92246 | 0.92246 | 0.92246 | 0.0 | 85.00 Neigh | 0.03091 | 0.03091 | 0.03091 | 0.0 | 2.85 Comm | 0.032193 | 0.032193 | 0.032193 | 0.0 | 2.97 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.10 Other | | 0.09834 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769138 -396.32548 -396.32548 161.7837 -192.50735 -156.47277 834.33121 -396.32548 0 769200 -396.32948 -396.32948 -7.7815914 18.824496 -8.1170782 -34.052192 -396.32948 0 769300 -396.32954 -396.32954 0.098241665 -0.55115211 0.12074695 0.72513016 -396.32954 0 769400 -396.32954 -396.32954 2.128194 1.9103642 2.7526417 1.721576 -396.32954 0 769500 -396.32954 -396.32954 0.3020105 0.3081289 0.38666728 0.21123533 -396.32954 0 769600 -396.32954 -396.32954 -0.0029795685 0.0012307563 0.0097592241 -0.019928686 -396.32954 0 769700 -396.32954 -396.32954 1.4273492e-05 0.00014435455 0.00016561777 -0.00026715184 -396.32954 0 769800 -396.32954 -396.32954 0.00041415091 0.00066200869 0.00065009767 -6.9653628e-05 -396.32954 0 769900 -396.32954 -396.32954 -4.9046407e-07 -8.4303558e-07 -1.2762595e-07 -5.0073067e-07 -396.32954 0 770000 -396.32954 -396.32954 -9.543904e-10 -5.8382476e-10 -2.6126536e-09 3.3330713e-10 -396.32954 0 770046 -396.32954 -396.32954 5.400554e-09 1.4211058e-08 7.8847564e-09 -5.8941521e-09 -396.32954 0 Loop time of 0.918731 on 1 procs for 908 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 = -396.325478926 -396.329541885 -396.329541885 Force two-norm initial, final = 0.789184 1.51519e-11 Force max component initial, final = 0.728378 1.24122e-11 Final line search alpha, max atom move = 1 1.24122e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77466 | 0.77466 | 0.77466 | 0.0 | 84.32 Neigh | 0.032284 | 0.032284 | 0.032284 | 0.0 | 3.51 Comm | 0.027732 | 0.027732 | 0.027732 | 0.0 | 3.02 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.10 Other | | 0.08298 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770046 -396.17754 -396.17754 143.9108 -320.42233 -125.21521 877.36994 -396.17754 0 770100 -396.18251 -396.18251 9.882839 22.660958 8.6109068 -1.623348 -396.18251 0 770200 -396.18266 -396.18266 7.8689202 12.61523 2.7823048 8.2092257 -396.18266 0 770300 -396.18266 -396.18266 -1.2516851 -1.9093436 -3.7394235 1.8937117 -396.18266 0 770400 -396.18266 -396.18266 -3.0617265 -3.4782881 -2.3412287 -3.3656628 -396.18266 0 770500 -396.18266 -396.18266 0.18083948 0.27306394 -0.051643594 0.32109809 -396.18266 0 770600 -396.18266 -396.18266 0.0032865913 0.016496514 -0.0019416071 -0.0046951327 -396.18266 0 770700 -396.18266 -396.18266 0.00053762075 0.00082278535 0.00034607434 0.00044400256 -396.18266 0 770800 -396.18266 -396.18266 1.34085e-07 -7.6271633e-07 8.8923007e-07 2.7574127e-07 -396.18266 0 770869 -396.18266 -396.18266 1.8538671e-07 1.034633e-07 2.5274145e-07 1.9995538e-07 -396.18266 0 Loop time of 0.828048 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 = -396.177537659 -396.182660108 -396.182660108 Force two-norm initial, final = 0.856803 2.96003e-10 Force max component initial, final = 0.766139 2.2075e-10 Final line search alpha, max atom move = 1 2.2075e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69112 | 0.69112 | 0.69112 | 0.0 | 83.46 Neigh | 0.037924 | 0.037924 | 0.037924 | 0.0 | 4.58 Comm | 0.025049 | 0.025049 | 0.025049 | 0.0 | 3.03 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.09 Other | | 0.07302 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770869 -396.03133 -396.03133 103.57455 -368.55703 -104.11302 783.39368 -396.03133 0 770900 -396.03533 -396.03533 31.628429 24.560509 -11.072614 81.397391 -396.03533 0 771000 -396.03584 -396.03584 -4.6782369 -8.0594684 21.718965 -27.694207 -396.03584 0 771100 -396.03585 -396.03585 -0.38736597 -0.65669739 -0.055503913 -0.44989663 -396.03585 0 771200 -396.03585 -396.03585 -0.13207967 -0.098703646 -0.17485564 -0.12267973 -396.03585 0 771300 -396.03585 -396.03585 8.4076785e-07 1.9584797e-05 -1.2635134e-05 -4.427359e-06 -396.03585 0 771400 -396.03585 -396.03585 4.7781685e-08 -8.6616712e-09 6.7532516e-08 8.4474209e-08 -396.03585 0 771404 -396.03585 -396.03585 5.9533002e-09 8.5215075e-09 -6.9266232e-10 1.0031055e-08 -396.03585 0 Loop time of 0.589745 on 1 procs for 535 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 = -396.031325755 -396.035850991 -396.035850991 Force two-norm initial, final = 0.794348 1.3725e-11 Force max component initial, final = 0.684262 8.75958e-12 Final line search alpha, max atom move = 1 8.75958e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47322 | 0.47322 | 0.47322 | 0.0 | 80.24 Neigh | 0.045394 | 0.045394 | 0.045394 | 0.0 | 7.70 Comm | 0.018964 | 0.018964 | 0.018964 | 0.0 | 3.22 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.09 Other | | 0.05151 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771404 -396.0123 -396.0123 48.055732 41.562854 -42.214945 144.81929 -396.0123 0 771500 -396.01243 -396.01243 0.099999509 -0.062728723 -0.37504253 0.73776978 -396.01243 0 771600 -396.01243 -396.01243 0.80414095 0.38121555 1.1846276 0.84657971 -396.01243 0 771700 -396.01243 -396.01243 0.55205407 0.073936455 1.119222 0.46300373 -396.01243 0 771800 -396.01243 -396.01243 -0.01124302 0.0095523797 -0.0037554214 -0.039526018 -396.01243 0 771900 -396.01243 -396.01243 -0.0010539575 -0.00095940754 -0.0012530926 -0.00094937246 -396.01243 0 772000 -396.01243 -396.01243 -1.3065925e-06 -9.9999662e-06 -1.1300155e-06 7.2102041e-06 -396.01243 0 772100 -396.01243 -396.01243 1.282986e-07 1.0525721e-07 2.6992126e-08 2.5264646e-07 -396.01243 0 772200 -396.01243 -396.01243 -3.295857e-09 2.2491522e-10 -7.4165289e-09 -2.6959573e-09 -396.01243 0 772205 -396.01243 -396.01243 5.0320747e-09 -2.4174655e-10 9.0293423e-09 6.3086282e-09 -396.01243 0 Loop time of 0.789288 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.01229958 -396.012428733 -396.012428733 Force two-norm initial, final = 0.141303 9.9031e-12 Force max component initial, final = 0.126525 7.88944e-12 Final line search alpha, max atom move = 1 7.88944e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67951 | 0.67951 | 0.67951 | 0.0 | 86.09 Neigh | 0.013348 | 0.013348 | 0.013348 | 0.0 | 1.69 Comm | 0.023132 | 0.023132 | 0.023132 | 0.0 | 2.93 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.10 Other | | 0.07237 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 772205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772205 -395.86519 -395.86519 109.26412 -326.32058 -52.937437 707.05036 -395.86519 0 772300 -395.86934 -395.86934 -16.796406 -21.867778 -51.573318 23.051876 -395.86934 0 772400 -395.8694 -395.8694 0.62154725 0.43830138 -1.4159709 2.8423113 -395.8694 0 772500 -395.8694 -395.8694 0.10088498 0.15018981 0.10889024 0.043574876 -395.8694 0 772600 -395.8694 -395.8694 0.001343334 0.0012152851 0.0014934859 0.0013212311 -395.8694 0 772700 -395.8694 -395.8694 7.7825517e-08 -4.3071205e-07 -3.1456761e-07 9.7875621e-07 -395.8694 0 772732 -395.8694 -395.8694 2.2028854e-07 -1.0186321e-06 6.5509883e-07 1.0243989e-06 -395.8694 0 Loop time of 0.588457 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.86518974 -395.86940203 -395.86940203 Force two-norm initial, final = 0.715023 1.39181e-09 Force max component initial, final = 0.617775 8.94898e-10 Final line search alpha, max atom move = 1 8.94898e-10 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46805 | 0.46805 | 0.46805 | 0.0 | 79.54 Neigh | 0.04998 | 0.04998 | 0.04998 | 0.0 | 8.49 Comm | 0.018902 | 0.018902 | 0.018902 | 0.0 | 3.21 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.09 Other | | 0.05089 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772732 -395.73484 -395.73484 101.92788 -281.14455 -45.511805 632.43999 -395.73484 0 772800 -395.73833 -395.73833 3.6335315 -40.962805 24.370433 27.492966 -395.73833 0 772900 -395.73839 -395.73839 3.2653691 7.3781839 4.8488097 -2.4308865 -395.73839 0 773000 -395.73839 -395.73839 -0.15131767 -1.0291075 0.40719869 0.16795576 -395.73839 0 773100 -395.73839 -395.73839 -0.27756855 -0.21684136 -0.3220617 -0.29380258 -395.73839 0 773200 -395.73839 -395.73839 -0.00059540736 0.0037778152 -0.017028201 0.011464164 -395.73839 0 773300 -395.73839 -395.73839 -0.0001631921 -0.0002201015 -0.00015099948 -0.00011847533 -395.73839 0 773400 -395.73839 -395.73839 -5.0233387e-08 4.6478834e-07 -1.5115149e-07 -4.6433701e-07 -395.73839 0 773500 -395.73839 -395.73839 -3.3834274e-09 -5.9555889e-09 -1.791501e-08 1.3720317e-08 -395.73839 0 773567 -395.73839 -395.73839 7.0673708e-09 1.1472942e-08 1.3700267e-08 -3.9710965e-09 -395.73839 0 Loop time of 0.863505 on 1 procs for 835 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 = -395.734844202 -395.738390855 -395.738390855 Force two-norm initial, final = 0.6365 1.94631e-11 Force max component initial, final = 0.552745 1.19763e-11 Final line search alpha, max atom move = 1 1.19763e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72923 | 0.72923 | 0.72923 | 0.0 | 84.45 Neigh | 0.029972 | 0.029972 | 0.029972 | 0.0 | 3.47 Comm | 0.025916 | 0.025916 | 0.025916 | 0.0 | 3.00 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.09 Other | | 0.0774 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773567 -395.62175 -395.62175 90.453101 -248.53077 -50.477157 570.36723 -395.62175 0 773600 -395.62443 -395.62443 9.4026371 30.097694 -136.27113 134.38135 -395.62443 0 773700 -395.62462 -395.62462 1.5087068 0.55251961 2.7899003 1.1837003 -395.62462 0 773800 -395.62462 -395.62462 1.0337012 1.1560116 0.43333518 1.5117567 -395.62462 0 773900 -395.62462 -395.62462 0.57543995 -0.039933376 1.0663771 0.69987618 -395.62462 0 774000 -395.62462 -395.62462 0.0030384935 0.14912961 -0.11761399 -0.022400135 -395.62462 0 774071 -395.62462 -395.62462 -0.01830508 -0.0049039777 -0.035248398 -0.014762863 -395.62462 0 Loop time of 0.507316 on 1 procs for 504 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 = -395.621745586 -395.624616788 -395.624616788 Force two-norm initial, final = 0.571032 3.44287e-05 Force max component initial, final = 0.498641 3.08228e-05 Final line search alpha, max atom move = 1 3.08228e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42429 | 0.42429 | 0.42429 | 0.0 | 83.63 Neigh | 0.022929 | 0.022929 | 0.022929 | 0.0 | 4.52 Comm | 0.01528 | 0.01528 | 0.01528 | 0.0 | 3.01 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.09 Other | | 0.04424 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 774071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774071 -395.53003 -395.53003 55.369604 -262.54969 -69.618389 498.27689 -395.53003 0 774100 -395.53187 -395.53187 14.042615 23.538213 24.463645 -5.8740132 -395.53187 0 774200 -395.53209 -395.53209 -15.582184 -6.0878977 -12.701585 -27.957071 -395.53209 0 774300 -395.53209 -395.53209 -0.37143062 0.17009375 -0.9047378 -0.37964782 -395.53209 0 774400 -395.53209 -395.53209 -0.18923739 -0.22691652 -0.35440027 0.013604614 -395.53209 0 774500 -395.53209 -395.53209 -0.00066116729 0.00071299653 -0.0067471321 0.0040506337 -395.53209 0 774600 -395.53209 -395.53209 -0.00079386787 -0.0028493529 0.0018235954 -0.0013558461 -395.53209 0 774700 -395.53209 -395.53209 -8.8140243e-06 -8.6291928e-05 8.3610803e-05 -2.3760948e-05 -395.53209 0 774800 -395.53209 -395.53209 -3.8337923e-06 -4.1409822e-06 -4.0953449e-06 -3.2650496e-06 -395.53209 0 774900 -395.53209 -395.53209 6.4925873e-08 4.0963577e-08 2.4191167e-08 1.2962287e-07 -395.53209 0 774979 -395.53209 -395.53209 3.4316766e-10 -2.6303481e-09 1.6013464e-09 2.0585047e-09 -395.53209 0 Loop time of 0.932044 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.530030834 -395.532090372 -395.532090372 Force two-norm initial, final = 0.514163 4.33507e-12 Force max component initial, final = 0.435743 2.3012e-12 Final line search alpha, max atom move = 1 2.3012e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78285 | 0.78285 | 0.78285 | 0.0 | 83.99 Neigh | 0.038008 | 0.038008 | 0.038008 | 0.0 | 4.08 Comm | 0.027889 | 0.027889 | 0.027889 | 0.0 | 2.99 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.10 Other | | 0.0821 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774979 -395.4609 -395.4609 -31.733058 -376.33893 -98.281718 379.42148 -395.4609 0 775000 -395.46175 -395.46175 5.9095345 4.381943 -0.5207374 13.867398 -395.46175 0 775100 -395.46198 -395.46198 0.28390769 5.745534 -4.6451789 -0.248632 -395.46198 0 775200 -395.46198 -395.46198 1.7854508 0.55149846 4.1015115 0.70334235 -395.46198 0 775300 -395.46198 -395.46198 -0.56365019 -1.2027363 -0.04435945 -0.44385484 -395.46198 0 775331 -395.46198 -395.46198 -0.027146296 -0.039665453 -0.056101705 0.014328268 -395.46198 0 Loop time of 0.367679 on 1 procs for 352 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 = -395.460904278 -395.461984751 -395.461984751 Force two-norm initial, final = 0.48364 0.000109435 Force max component initial, final = 0.331887 4.90785e-05 Final line search alpha, max atom move = 1 4.90785e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30149 | 0.30149 | 0.30149 | 0.0 | 82.00 Neigh | 0.023596 | 0.023596 | 0.023596 | 0.0 | 6.42 Comm | 0.011327 | 0.011327 | 0.011327 | 0.0 | 3.08 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.10 Other | | 0.03081 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775331 -395.4126 -395.4126 -106.16227 -459.44693 -101.64017 242.60028 -395.4126 0 775400 -395.413 -395.413 -1.6551831 -2.7403138 -2.5006649 0.27542949 -395.413 0 775500 -395.41301 -395.41301 3.4664223 3.7224255 2.7324672 3.9443743 -395.41301 0 775600 -395.41301 -395.41301 -0.11611204 0.52552979 0.1078833 -0.9817492 -395.41301 0 775700 -395.41301 -395.41301 -6.5685032e-05 -0.00032835021 0.00096726036 -0.00083596525 -395.41301 0 775800 -395.41301 -395.41301 -2.860798e-07 -2.9519153e-06 9.6242189e-06 -7.530543e-06 -395.41301 0 775900 -395.41301 -395.41301 5.1078091e-08 7.4255288e-08 3.8176822e-08 4.0802163e-08 -395.41301 0 776000 -395.41301 -395.41301 -8.6491763e-09 -1.6862656e-08 -4.8686953e-10 -8.5980037e-09 -395.41301 0 776100 -395.41301 -395.41301 -1.0331843e-08 -9.5248837e-09 -9.1375904e-09 -1.2333056e-08 -395.41301 0 776200 -395.41301 -395.41301 6.8522696e-09 1.2458116e-08 5.1272979e-09 2.9713945e-09 -395.41301 0 776205 -395.41301 -395.41301 9.3508423e-10 4.7361136e-09 -4.1766344e-09 2.2457735e-09 -395.41301 0 Loop time of 0.876769 on 1 procs for 874 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.412604795 -395.4130082 -395.4130082 Force two-norm initial, final = 0.465467 6.02493e-12 Force max component initial, final = 0.401941 4.14447e-12 Final line search alpha, max atom move = 1 4.14447e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75179 | 0.75179 | 0.75179 | 0.0 | 85.75 Neigh | 0.020735 | 0.020735 | 0.020735 | 0.0 | 2.36 Comm | 0.025454 | 0.025454 | 0.025454 | 0.0 | 2.90 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.10 Other | | 0.07775 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776205 -395.38536 -395.38536 -82.658502 -317.18887 -68.177803 137.39117 -395.38536 0 776300 -395.38548 -395.38548 1.6531562 -1.1347982 3.3022745 2.7919922 -395.38548 0 776400 -395.38548 -395.38548 2.0556218 2.7410931 1.4219398 2.0038325 -395.38548 0 776500 -395.38548 -395.38548 1.0149662 0.19269383 2.6228002 0.22940448 -395.38548 0 776600 -395.38548 -395.38548 0.27863358 0.75484855 -0.44330976 0.52436196 -395.38548 0 776700 -395.38548 -395.38548 0.3323241 -0.35367224 0.90087915 0.44976539 -395.38548 0 776800 -395.38548 -395.38548 0.52864327 1.3337709 0.53287764 -0.28071872 -395.38548 0 776900 -395.38548 -395.38548 0.59551279 0.3844857 0.041980413 1.3600722 -395.38548 0 777000 -395.38548 -395.38548 -0.0003512772 0.0090488375 -0.0086860539 -0.0014166152 -395.38548 0 777100 -395.38548 -395.38548 2.0019039e-06 4.4340253e-05 -8.5701206e-06 -2.976442e-05 -395.38548 0 777200 -395.38548 -395.38548 -2.2970775e-06 -2.7612557e-06 -1.1371134e-06 -2.9928633e-06 -395.38548 0 777300 -395.38548 -395.38548 -1.9871831e-10 -9.2811651e-09 -1.041251e-08 1.909752e-08 -395.38548 0 777356 -395.38548 -395.38548 4.5865621e-09 4.8594986e-09 4.3490773e-09 4.5511103e-09 -395.38548 0 Loop time of 1.11011 on 1 procs for 1151 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.385357902 -395.385481635 -395.385481635 Force two-norm initial, final = 0.309 7.34198e-12 Force max component initial, final = 0.277494 4.25206e-12 Final line search alpha, max atom move = 1 4.25206e-12 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96404 | 0.96404 | 0.96404 | 0.0 | 86.84 Neigh | 0.014896 | 0.014896 | 0.014896 | 0.0 | 1.34 Comm | 0.031577 | 0.031577 | 0.031577 | 0.0 | 2.84 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.11 Other | | 0.09818 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 777356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777356 -395.38083 -395.38083 -9.9806193 -50.842902 -13.00023 33.901275 -395.38083 0 777400 -395.38084 -395.38084 -1.5843069 -8.2451793 0.92353587 2.5687227 -395.38084 0 777500 -395.38085 -395.38085 1.65523 2.2760278 0.61846578 2.0711964 -395.38085 0 777600 -395.38085 -395.38085 -0.35985627 0.85565673 -1.3009867 -0.63423889 -395.38085 0 777700 -395.38085 -395.38085 -0.066827789 0.050043987 -0.72292441 0.47239705 -395.38085 0 777800 -395.38085 -395.38085 0.15513639 0.031945725 0.45108463 -0.017621177 -395.38085 0 777900 -395.38085 -395.38085 -0.032002549 -0.064840558 -0.037048902 0.0058818146 -395.38085 0 777931 -395.38085 -395.38085 -0.0085496928 -0.0052435793 0.016834441 -0.03723994 -395.38085 0 Loop time of 0.575952 on 1 procs for 575 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 = -395.380830791 -395.380846562 -395.380846562 Force two-norm initial, final = 0.0551714 3.63449e-05 Force max component initial, final = 0.0444798 3.25783e-05 Final line search alpha, max atom move = 1 3.25783e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50429 | 0.50429 | 0.50429 | 0.0 | 87.56 Neigh | 0.0024571 | 0.0024571 | 0.0024571 | 0.0 | 0.43 Comm | 0.016099 | 0.016099 | 0.016099 | 0.0 | 2.80 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.10 Other | | 0.05241 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 777931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777931 -395.3996 -395.3996 62.840686 228.79892 46.437216 -86.714078 -395.3996 0 778000 -395.39966 -395.39966 3.6805585 -0.33099192 8.9739084 2.398759 -395.39966 0 778100 -395.39967 -395.39967 1.7254594 0.71663432 0.8660856 3.5936581 -395.39967 0 778200 -395.39967 -395.39967 1.0982253 2.9888023 0.10888951 0.19698396 -395.39967 0 778300 -395.39967 -395.39967 -0.13524355 1.3710384 -1.6017381 -0.17503091 -395.39967 0 778400 -395.39967 -395.39967 -0.018879429 0.014746194 -0.092808463 0.021423983 -395.39967 0 778500 -395.39967 -395.39967 9.7943628e-05 -0.00028190589 0.00070535336 -0.00012961659 -395.39967 0 778509 -395.39967 -395.39967 0.00030278178 -0.0012150973 -0.00049811152 0.0026215542 -395.39967 0 Loop time of 0.556613 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.399603875 -395.399666536 -395.399666536 Force two-norm initial, final = 0.218393 2.65775e-06 Force max component initial, final = 0.200165 2.29372e-06 Final line search alpha, max atom move = 1 2.29372e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47933 | 0.47933 | 0.47933 | 0.0 | 86.11 Neigh | 0.012379 | 0.012379 | 0.012379 | 0.0 | 2.22 Comm | 0.015816 | 0.015816 | 0.015816 | 0.0 | 2.84 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.09 Other | | 0.04848 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 778509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778509 -395.44109 -395.44109 90.067195 417.9404 92.101384 -239.8402 -395.44109 0 778600 -395.44142 -395.44142 -0.56053116 -3.3897038 -1.5833205 3.2914309 -395.44142 0 778700 -395.44143 -395.44143 -0.11762064 2.1829124 0.79518684 -3.3309612 -395.44143 0 778800 -395.44143 -395.44143 0.081985429 -0.18164532 -0.29010817 0.71770977 -395.44143 0 778900 -395.44143 -395.44143 0.018748806 0.021262183 0.020059304 0.014924931 -395.44143 0 779000 -395.44143 -395.44143 2.3128079e-05 8.3608133e-05 0.00011415535 -0.00012837924 -395.44143 0 779100 -395.44143 -395.44143 -1.3295119e-07 2.5906768e-06 1.7483415e-06 -4.7378719e-06 -395.44143 0 779200 -395.44143 -395.44143 8.0710162e-10 4.7121576e-09 1.1545051e-09 -3.4453579e-09 -395.44143 0 779225 -395.44143 -395.44143 9.3684508e-10 -1.6340883e-09 -8.1686004e-10 5.2614836e-09 -395.44143 0 Loop time of 0.741706 on 1 procs for 716 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.441090164 -395.441427133 -395.441427133 Force two-norm initial, final = 0.430925 6.17353e-12 Force max component initial, final = 0.365641 4.60404e-12 Final line search alpha, max atom move = 1 4.60404e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63117 | 0.63117 | 0.63117 | 0.0 | 85.10 Neigh | 0.022442 | 0.022442 | 0.022442 | 0.0 | 3.03 Comm | 0.021577 | 0.021577 | 0.021577 | 0.0 | 2.91 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.10 Other | | 0.06562 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779225 -395.505 -395.505 21.654654 400.79146 108.7138 -444.54131 -395.505 0 779300 -395.50605 -395.50605 -3.2562843 -3.3622497 -10.697394 4.2907903 -395.50605 0 779400 -395.50608 -395.50608 1.9225329 5.5007102 0.093346615 0.1735417 -395.50608 0 779500 -395.50608 -395.50608 3.9327185 4.6727324 9.5669541 -2.4415311 -395.50608 0 779600 -395.50608 -395.50608 -0.14782788 -0.47582365 0.71912909 -0.68678909 -395.50608 0 779700 -395.50608 -395.50608 -0.0343974 -0.027456705 -0.04309791 -0.032637584 -395.50608 0 779800 -395.50608 -395.50608 0.0002557822 0.0044180258 0.0035772261 -0.0072279053 -395.50608 0 779900 -395.50608 -395.50608 0.00010339441 0.0013771643 0.00024772752 -0.0013147086 -395.50608 0 779921 -395.50608 -395.50608 -6.0934067e-05 -0.00073598093 -0.001910631 0.0024638097 -395.50608 0 Loop time of 0.748243 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 = -395.504998111 -395.506081168 -395.506081168 Force two-norm initial, final = 0.537986 2.83694e-06 Force max component initial, final = 0.388907 2.15595e-06 Final line search alpha, max atom move = 1 2.15595e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61564 | 0.61564 | 0.61564 | 0.0 | 82.28 Neigh | 0.045517 | 0.045517 | 0.045517 | 0.0 | 6.08 Comm | 0.022678 | 0.022678 | 0.022678 | 0.0 | 3.03 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.09 Other | | 0.06356 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779921 -395.59352 -395.59352 -112.75817 233.11919 90.762128 -662.15583 -395.59352 0 780000 -395.59589 -395.59589 -14.262845 23.309274 -32.171366 -33.926444 -395.59589 0 780100 -395.59593 -395.59593 -0.32616835 1.5577378 -0.63935063 -1.8968923 -395.59593 0 780200 -395.59593 -395.59593 0.22711167 0.20947681 0.045558385 0.42629983 -395.59593 0 780300 -395.59593 -395.59593 0.0011094453 0.013832606 0.011784061 -0.022288331 -395.59593 0 780400 -395.59593 -395.59593 8.785757e-05 0.00012673682 0.00016087606 -2.4040173e-05 -395.59593 0 780500 -395.59593 -395.59593 9.39704e-08 1.8417415e-07 9.7827355e-08 -9.0307873e-11 -395.59593 0 780548 -395.59593 -395.59593 -7.4168867e-10 8.401979e-09 1.2222057e-08 -2.2849102e-08 -395.59593 0 Loop time of 0.705203 on 1 procs for 627 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.593522987 -395.595933478 -395.595933478 Force two-norm initial, final = 0.632687 2.59764e-11 Force max component initial, final = 0.579213 1.99903e-11 Final line search alpha, max atom move = 1 1.99903e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58644 | 0.58644 | 0.58644 | 0.0 | 83.16 Neigh | 0.034926 | 0.034926 | 0.034926 | 0.0 | 4.95 Comm | 0.021169 | 0.021169 | 0.021169 | 0.0 | 3.00 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.10 Other | | 0.06187 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780548 -395.70828 -395.70828 -185.19857 167.42824 67.486791 -790.51075 -395.70828 0 780600 -395.71163 -395.71163 -4.6163387 -7.8728192 -7.5433901 1.5671934 -395.71163 0 780700 -395.71175 -395.71175 -0.41682748 -1.7110404 -0.84281385 1.3033718 -395.71175 0 780800 -395.71175 -395.71175 1.060958 0.75353961 2.1918008 0.23753357 -395.71175 0 780900 -395.71175 -395.71175 -0.084872546 0.1625945 -0.11436662 -0.30284552 -395.71175 0 781000 -395.71175 -395.71175 0.0099531792 0.017491309 0.0086551898 0.0037130388 -395.71175 0 781100 -395.71175 -395.71175 -0.00022901347 -0.00045133698 -0.00012943828 -0.00010626517 -395.71175 0 781200 -395.71175 -395.71175 5.0071145e-06 8.399125e-06 6.4724512e-06 1.4976746e-07 -395.71175 0 781300 -395.71175 -395.71175 -4.427155e-08 -4.1923603e-08 -3.0225829e-08 -6.0665219e-08 -395.71175 0 781365 -395.71175 -395.71175 -8.1563502e-09 -9.1582005e-09 -9.6866494e-09 -5.6242008e-09 -395.71175 0 Loop time of 0.910858 on 1 procs for 817 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 = -395.708278603 -395.711747684 -395.711747684 Force two-norm initial, final = 0.729357 1.35569e-11 Force max component initial, final = 0.691299 8.46808e-12 Final line search alpha, max atom move = 1 8.46808e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77031 | 0.77031 | 0.77031 | 0.0 | 84.57 Neigh | 0.031005 | 0.031005 | 0.031005 | 0.0 | 3.40 Comm | 0.026695 | 0.026695 | 0.026695 | 0.0 | 2.93 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.10 Other | | 0.08181 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781365 -395.84571 -395.84571 -192.64262 199.29781 57.249387 -834.47507 -395.84571 0 781400 -395.84945 -395.84945 -39.129565 -68.286111 -67.797961 18.695378 -395.84945 0 781500 -395.84966 -395.84966 -2.5017108 -1.3496163 -3.260715 -2.8948012 -395.84966 0 781600 -395.84966 -395.84966 0.025945357 0.047467729 0.085671683 -0.055303341 -395.84966 0 781700 -395.84966 -395.84966 0.0014894947 0.00096827295 0.0020572868 0.0014429243 -395.84966 0 781800 -395.84966 -395.84966 -2.8497188e-06 -1.5603837e-06 -4.1543509e-06 -2.8344219e-06 -395.84966 0 781900 -395.84966 -395.84966 7.6117976e-10 -7.8761491e-09 1.0225895e-08 -6.6206905e-11 -395.84966 0 781906 -395.84966 -395.84966 1.738791e-09 4.2041247e-09 -4.6725213e-10 1.4795004e-09 -395.84966 0 Loop time of 0.557331 on 1 procs for 541 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.845706723 -395.849658719 -395.849658719 Force two-norm initial, final = 0.777334 7.66348e-12 Force max component initial, final = 0.72951 3.67362e-12 Final line search alpha, max atom move = 1 3.67362e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46277 | 0.46277 | 0.46277 | 0.0 | 83.03 Neigh | 0.031193 | 0.031193 | 0.031193 | 0.0 | 5.60 Comm | 0.016425 | 0.016425 | 0.016425 | 0.0 | 2.95 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.09 Other | | 0.04633 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781906 -395.99856 -395.99856 -169.13526 272.55284 56.920003 -836.87862 -395.99856 0 782000 -396.00263 -396.00263 -19.805727 -33.147378 -6.8517754 -19.418026 -396.00263 0 782100 -396.0027 -396.0027 1.3767193 1.5567275 -2.4813232 5.0547535 -396.0027 0 782200 -396.0027 -396.0027 0.32965033 0.23067862 0.76682807 -0.0085557097 -396.0027 0 782300 -396.0027 -396.0027 0.047093853 -0.32481381 0.90079608 -0.43470071 -396.0027 0 782400 -396.0027 -396.0027 -0.0013631655 -0.0010721677 0.0040281252 -0.0070454541 -396.0027 0 782500 -396.0027 -396.0027 2.3375715e-05 7.3854491e-05 -8.1056636e-05 7.7329289e-05 -396.0027 0 782600 -396.0027 -396.0027 7.7813311e-09 4.0703347e-07 -1.2919029e-07 -2.5449918e-07 -396.0027 0 782668 -396.0027 -396.0027 -1.1783137e-09 1.5615617e-09 -1.4535969e-08 9.4394664e-09 -396.0027 0 Loop time of 0.787508 on 1 procs for 762 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.998562126 -396.002696026 -396.002696026 Force two-norm initial, final = 0.800445 5.71895e-11 Force max component initial, final = 0.731401 1.62309e-11 Final line search alpha, max atom move = 1 1.62309e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65288 | 0.65288 | 0.65288 | 0.0 | 82.90 Neigh | 0.043863 | 0.043863 | 0.043863 | 0.0 | 5.57 Comm | 0.023597 | 0.023597 | 0.023597 | 0.0 | 3.00 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.09 Other | | 0.06629 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 92 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782668 -396.15844 -396.15844 -147.4562 340.33451 60.928759 -843.63187 -396.15844 0 782700 -396.16253 -396.16253 33.73275 10.52434 53.262649 37.411263 -396.16253 0 782800 -396.16276 -396.16276 1.4344164 -4.2124895 5.32599 3.1897488 -396.16276 0 782900 -396.16277 -396.16277 0.46958297 -0.24307451 0.82724195 0.82458148 -396.16277 0 783000 -396.16277 -396.16277 -0.25618792 -0.26752408 -0.41568657 -0.085353122 -396.16277 0 783100 -396.16277 -396.16277 -0.00027702513 -0.00033668976 -0.00033141662 -0.00016296901 -396.16277 0 783200 -396.16277 -396.16277 -4.524178e-08 -9.3695884e-08 -7.9505283e-08 3.7475829e-08 -396.16277 0 783209 -396.16277 -396.16277 1.3976686e-07 1.6341615e-07 -8.7835457e-08 3.4371988e-07 -396.16277 0 Loop time of 0.580984 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 = -396.158437602 -396.162765526 -396.162765526 Force two-norm initial, final = 0.828662 3.4408e-10 Force max component initial, final = 0.737134 3.004e-10 Final line search alpha, max atom move = 1 3.004e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4762 | 0.4762 | 0.4762 | 0.0 | 81.96 Neigh | 0.037009 | 0.037009 | 0.037009 | 0.0 | 6.37 Comm | 0.017619 | 0.017619 | 0.017619 | 0.0 | 3.03 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.08 Other | | 0.04956 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783209 -396.31765 -396.31765 -162.23332 355.76321 65.423073 -907.88623 -396.31765 0 783300 -396.32252 -396.32252 -6.8305005 23.661283 -19.892664 -24.26012 -396.32252 0 783400 -396.32252 -396.32252 -0.0099975042 2.4414089 -1.1418618 -1.3295396 -396.32252 0 783500 -396.32252 -396.32252 0.37509046 -0.18355365 0.14478405 1.164041 -396.32252 0 783600 -396.32252 -396.32252 -0.038351158 -0.11242184 -0.093656408 0.091024771 -396.32252 0 783700 -396.32252 -396.32252 0.0019676049 0.00086647889 0.0017077211 0.0033286146 -396.32252 0 783800 -396.32252 -396.32252 0.00084167175 0.00048958016 0.00099786996 0.0010375651 -396.32252 0 783900 -396.32252 -396.32252 0.00029097881 0.00014976596 0.00040303192 0.00032013855 -396.32252 0 784000 -396.32252 -396.32252 -1.9799187e-08 -1.7578203e-08 -2.6709791e-08 -1.5109567e-08 -396.32252 0 784005 -396.32252 -396.32252 1.0840109e-07 2.2037923e-08 1.0819618e-07 1.9496918e-07 -396.32252 0 Loop time of 0.804527 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.317649078 -396.322522629 -396.322522629 Force two-norm initial, final = 0.886818 1.96837e-10 Force max component initial, final = 0.793131 1.70373e-10 Final line search alpha, max atom move = 1 1.70373e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6872 | 0.6872 | 0.6872 | 0.0 | 85.42 Neigh | 0.02342 | 0.02342 | 0.02342 | 0.0 | 2.91 Comm | 0.023123 | 0.023123 | 0.023123 | 0.0 | 2.87 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.10 Other | | 0.06987 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784005 -396.47121 -396.47121 -238.52073 264.00831 72.919498 -1052.49 -396.47121 0 784100 -396.47694 -396.47694 20.349481 18.620988 14.473675 27.953781 -396.47694 0 784200 -396.47701 -396.47701 -3.7360389 -1.5961839 -7.298216 -2.3137166 -396.47701 0 784300 -396.47701 -396.47701 -0.24837963 -0.36694056 -0.24734914 -0.1308492 -396.47701 0 784400 -396.47701 -396.47701 0.040497829 0.020638531 0.092009802 0.008845153 -396.47701 0 784500 -396.47701 -396.47701 0.00023687379 -0.0026323139 0.00406301 -0.00072007476 -396.47701 0 784600 -396.47701 -396.47701 9.9790898e-05 0.00011728291 9.9850285e-05 8.2239494e-05 -396.47701 0 784700 -396.47701 -396.47701 -3.3607747e-07 1.9906064e-07 -3.8457301e-07 -8.2272003e-07 -396.47701 0 784716 -396.47701 -396.47701 -1.013043e-07 -1.1996773e-07 -1.8974824e-07 5.8030843e-09 -396.47701 0 Loop time of 0.759526 on 1 procs for 711 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.471208022 -396.47700734 -396.47700734 Force two-norm initial, final = 0.98323 2.61762e-10 Force max component initial, final = 0.919283 1.65696e-10 Final line search alpha, max atom move = 1 1.65696e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61857 | 0.61857 | 0.61857 | 0.0 | 81.44 Neigh | 0.05364 | 0.05364 | 0.05364 | 0.0 | 7.06 Comm | 0.023279 | 0.023279 | 0.023279 | 0.0 | 3.06 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.08 Other | | 0.06327 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784716 -396.61542 -396.61542 -294.20573 79.459486 96.901766 -1058.9784 -396.61542 0 784800 -396.62006 -396.62006 11.310267 12.555217 2.8257695 18.549814 -396.62006 0 784900 -396.6201 -396.6201 0.97563523 1.3388744 -0.29255656 1.8805879 -396.6201 0 785000 -396.6201 -396.6201 2.1714364 0.28870125 1.6464916 4.5791163 -396.6201 0 785100 -396.6201 -396.6201 0.40858327 0.54543392 0.29995264 0.38036324 -396.6201 0 785200 -396.6201 -396.6201 0.0056936583 0.053215406 0.04051181 -0.076646241 -396.6201 0 785245 -396.6201 -396.6201 -0.054073987 -0.037796776 -0.058886124 -0.06553906 -396.6201 0 Loop time of 0.588925 on 1 procs for 529 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.615416221 -396.620102331 -396.620102331 Force two-norm initial, final = 0.959525 8.41211e-05 Force max component initial, final = 0.924726 5.72462e-05 Final line search alpha, max atom move = 1 5.72462e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48238 | 0.48238 | 0.48238 | 0.0 | 81.91 Neigh | 0.038184 | 0.038184 | 0.038184 | 0.0 | 6.48 Comm | 0.017801 | 0.017801 | 0.017801 | 0.0 | 3.02 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.09 Other | | 0.04995 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785245 -396.73893 -396.73893 -296.55024 -142.74316 135.99955 -882.90712 -396.73893 0 785300 -396.74161 -396.74161 -14.498045 43.668906 -60.349888 -26.813155 -396.74161 0 785400 -396.74168 -396.74168 -11.502384 -6.3617764 -18.075752 -10.069622 -396.74168 0 785500 -396.74168 -396.74168 -0.038487283 -0.23881973 0.39477978 -0.27142191 -396.74168 0 785600 -396.74168 -396.74168 0.0011392588 0.001240336 0.0017317816 0.00044565889 -396.74168 0 785700 -396.74168 -396.74168 -8.6285542e-06 -2.2951765e-05 -7.3632764e-06 4.4293786e-06 -396.74168 0 785800 -396.74168 -396.74168 -9.920371e-10 7.1272618e-11 5.3480452e-09 -8.3954291e-09 -396.74168 0 785815 -396.74168 -396.74168 1.6497474e-08 -1.575621e-08 -2.3337397e-08 8.8586029e-08 -396.74168 0 Loop time of 0.633327 on 1 procs for 570 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.738931009 -396.741680994 -396.741680994 Force two-norm initial, final = 0.809053 8.13643e-11 Force max component initial, final = 0.770795 7.73519e-11 Final line search alpha, max atom move = 1 7.73519e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52742 | 0.52742 | 0.52742 | 0.0 | 83.28 Neigh | 0.031196 | 0.031196 | 0.031196 | 0.0 | 4.93 Comm | 0.018979 | 0.018979 | 0.018979 | 0.0 | 3.00 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.09 Other | | 0.05502 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785815 -396.83449 -396.83449 -304.82419 -389.48583 161.91159 -686.89834 -396.83449 0 785900 -396.83601 -396.83601 8.5371772 9.5049128 8.7766522 7.3299667 -396.83601 0 786000 -396.83604 -396.83604 -0.7258343 -2.8087127 1.6880303 -1.0568205 -396.83604 0 786100 -396.83604 -396.83604 2.5422697 2.9481682 0.85698504 3.8216559 -396.83604 0 786200 -396.83604 -396.83604 -0.019905385 -0.038243382 -0.16141875 0.13994598 -396.83604 0 786300 -396.83604 -396.83604 -0.00029659172 0.17758038 0.039467089 -0.21793725 -396.83604 0 786400 -396.83604 -396.83604 0.0015014199 -0.00043385559 0.0051315046 -0.0001933894 -396.83604 0 786500 -396.83604 -396.83604 0.0017327758 0.0020838766 0.0018488754 0.0012655753 -396.83604 0 786600 -396.83604 -396.83604 1.0537693e-07 -2.8253499e-07 -7.0335303e-08 6.6900107e-07 -396.83604 0 786692 -396.83604 -396.83604 6.6251539e-09 -1.6476493e-10 1.4631132e-08 5.4090949e-09 -396.83604 0 Loop time of 0.951268 on 1 procs for 877 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 = -396.834489549 -396.836042701 -396.836042701 Force two-norm initial, final = 0.714986 1.39279e-11 Force max component initial, final = 0.599548 1.27649e-11 Final line search alpha, max atom move = 1 1.27649e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8021 | 0.8021 | 0.8021 | 0.0 | 84.32 Neigh | 0.037026 | 0.037026 | 0.037026 | 0.0 | 3.89 Comm | 0.027796 | 0.027796 | 0.027796 | 0.0 | 2.92 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.10 Other | | 0.08328 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786692 -396.90066 -396.90066 -243.04616 -534.6664 230.4576 -424.92969 -396.90066 0 786700 -396.90107 -396.90107 -16.466583 6.298457 -54.635007 -1.0631993 -396.90107 0 786800 -396.90126 -396.90126 7.5347724 0.017852633 6.9924556 15.594009 -396.90126 0 786900 -396.90127 -396.90127 -2.2742243 -3.0935813 -1.3989831 -2.3301085 -396.90127 0 787000 -396.90127 -396.90127 0.023649252 0.25599481 0.44722051 -0.63226756 -396.90127 0 787100 -396.90127 -396.90127 6.3866822e-05 -0.00066295291 0.00084951673 5.0366516e-06 -396.90127 0 787200 -396.90127 -396.90127 2.127196e-07 1.7366881e-07 2.2124754e-07 2.4324244e-07 -396.90127 0 787263 -396.90127 -396.90127 -1.5858368e-07 -2.2565946e-07 -2.7564359e-07 2.5552012e-08 -396.90127 0 Loop time of 0.646526 on 1 procs for 571 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 = -396.900663162 -396.901270973 -396.901270973 Force two-norm initial, final = 0.632713 3.20264e-10 Force max component initial, final = 0.466576 2.40429e-10 Final line search alpha, max atom move = 1 2.40429e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52935 | 0.52935 | 0.52935 | 0.0 | 81.88 Neigh | 0.042405 | 0.042405 | 0.042405 | 0.0 | 6.56 Comm | 0.019487 | 0.019487 | 0.019487 | 0.0 | 3.01 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.09 Other | | 0.05459 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787263 -396.93829 -396.93829 -147.90035 -564.51222 305.58654 -184.77539 -396.93829 0 787300 -396.9385 -396.9385 13.784568 -2.9083022 28.371369 15.890638 -396.9385 0 787400 -396.93852 -396.93852 1.0851155 1.1817602 1.0226488 1.0509376 -396.93852 0 787500 -396.93852 -396.93852 -0.0048090089 -0.012978317 0.0049025825 -0.0063512919 -396.93852 0 787600 -396.93852 -396.93852 -2.6812865e-05 -0.0004431607 0.0003566977 6.0244036e-06 -396.93852 0 787700 -396.93852 -396.93852 -4.6756539e-07 -1.6051836e-07 -9.0369005e-07 -3.3848776e-07 -396.93852 0 787800 -396.93852 -396.93852 -1.4518739e-10 -1.4319409e-09 -1.7175412e-09 2.71392e-09 -396.93852 0 787818 -396.93852 -396.93852 -4.9415174e-10 -5.790372e-10 -5.9997262e-10 -3.0344539e-10 -396.93852 0 Loop time of 0.560296 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.938294233 -396.93851716 -396.93851716 Force two-norm initial, final = 0.583325 1.61533e-12 Force max component initial, final = 0.492537 5.23255e-13 Final line search alpha, max atom move = 1 5.23255e-13 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48221 | 0.48221 | 0.48221 | 0.0 | 86.06 Neigh | 0.012983 | 0.012983 | 0.012983 | 0.0 | 2.32 Comm | 0.015959 | 0.015959 | 0.015959 | 0.0 | 2.85 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.10 Other | | 0.04846 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787818 -396.95002 -396.95002 -42.323006 -489.19516 377.9059 -15.679761 -396.95002 0 787900 -396.95016 -396.95016 -0.80007783 -0.97673105 -0.55169907 -0.87180336 -396.95016 0 788000 -396.95016 -396.95016 0.71720031 0.61017965 0.90199022 0.63943106 -396.95016 0 788100 -396.95016 -396.95016 -0.016069621 -0.011308353 -0.013151982 -0.023748528 -396.95016 0 788200 -396.95016 -396.95016 -0.036050881 -0.031913691 -0.027538017 -0.048700935 -396.95016 0 788233 -396.95016 -396.95016 0.00027750052 0.00030612524 0.0002159967 0.00031037961 -396.95016 0 Loop time of 0.430247 on 1 procs for 415 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.950021158 -396.950163132 -396.950163132 Force two-norm initial, final = 0.539563 1.03336e-06 Force max component initial, final = 0.426778 2.70768e-07 Final line search alpha, max atom move = 1 2.70768e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37512 | 0.37512 | 0.37512 | 0.0 | 87.19 Neigh | 0.0032425 | 0.0032425 | 0.0032425 | 0.0 | 0.75 Comm | 0.012203 | 0.012203 | 0.012203 | 0.0 | 2.84 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.10 Other | | 0.03919 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 788233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788233 -396.93719 -396.93719 48.628673 -367.40746 442.20262 71.090853 -396.93719 0 788300 -396.93732 -396.93732 6.5759536 10.274587 2.0361932 7.4170807 -396.93732 0 788400 -396.93732 -396.93732 -0.16279573 -0.27422034 -0.60987923 0.39571238 -396.93732 0 788500 -396.93732 -396.93732 -0.07931639 -0.035981714 -0.099128987 -0.10283847 -396.93732 0 788600 -396.93732 -396.93732 0.00033942503 0.0036489651 -0.006285527 0.003654837 -396.93732 0 788700 -396.93732 -396.93732 1.5565519e-06 -8.7316806e-06 9.7743634e-06 3.626973e-06 -396.93732 0 788800 -396.93732 -396.93732 1.6519071e-08 1.0733968e-07 -5.350711e-08 -4.2753564e-09 -396.93732 0 788829 -396.93732 -396.93732 3.031511e-09 4.1684899e-09 2.8020742e-09 2.1239688e-09 -396.93732 0 Loop time of 0.667203 on 1 procs for 596 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 = -396.937192777 -396.93731824 -396.93731824 Force two-norm initial, final = 0.505444 8.6899e-12 Force max component initial, final = 0.38577 3.63778e-12 Final line search alpha, max atom move = 1 3.63778e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57727 | 0.57727 | 0.57727 | 0.0 | 86.52 Neigh | 0.0081754 | 0.0081754 | 0.0081754 | 0.0 | 1.23 Comm | 0.019004 | 0.019004 | 0.019004 | 0.0 | 2.85 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.11 Other | | 0.06189 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788829 -396.90063 -396.90063 135.85612 -235.5716 486.14636 156.9936 -396.90063 0 788900 -396.90077 -396.90077 -1.215766 -1.2492929 -0.93848431 -1.4595208 -396.90077 0 789000 -396.90077 -396.90077 -1.4566302 -1.1393741 -1.4923515 -1.7381651 -396.90077 0 789100 -396.90077 -396.90077 -1.1273014 -1.4193582 -1.3610821 -0.60146397 -396.90077 0 789200 -396.90077 -396.90077 1.012873 1.4234844 1.7719366 -0.15680206 -396.90077 0 789300 -396.90077 -396.90077 0.011275204 0.033883196 -0.017393612 0.017336029 -396.90077 0 789400 -396.90077 -396.90077 0.0098766818 -0.020307883 0.038375225 0.011562704 -396.90077 0 789500 -396.90077 -396.90077 0.0012510731 0.001211549 0.00043201611 0.0021096542 -396.90077 0 789600 -396.90077 -396.90077 -8.9145983e-08 -7.3968781e-07 -8.3512901e-07 1.3073789e-06 -396.90077 0 789683 -396.90077 -396.90077 -2.4130161e-09 -2.8677315e-09 -2.1709562e-09 -2.2003607e-09 -396.90077 0 Loop time of 0.951664 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 = -396.900628027 -396.900769884 -396.900769884 Force two-norm initial, final = 0.491106 6.79376e-12 Force max component initial, final = 0.42412 2.50272e-12 Final line search alpha, max atom move = 1 2.50272e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82656 | 0.82656 | 0.82656 | 0.0 | 86.85 Neigh | 0.0093882 | 0.0093882 | 0.0093882 | 0.0 | 0.99 Comm | 0.02685 | 0.02685 | 0.02685 | 0.0 | 2.82 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.10 Other | | 0.08771 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789683 -396.84515 -396.84515 261.36048 -73.929935 495.08858 362.9228 -396.84515 0 789700 -396.84555 -396.84555 96.914674 134.21379 30.980435 125.5498 -396.84555 0 789800 -396.84564 -396.84564 -0.14088931 4.0255677 -2.9681744 -1.4800613 -396.84564 0 789900 -396.84564 -396.84564 -0.0058056112 -0.0017335509 -0.0054600519 -0.010223231 -396.84564 0 790000 -396.84564 -396.84564 -2.1138966e-06 -1.3479738e-05 -4.8567976e-06 1.1994846e-05 -396.84564 0 790100 -396.84564 -396.84564 5.0306192e-09 -1.8646274e-08 -2.6534546e-08 6.0272677e-08 -396.84564 0 790200 -396.84564 -396.84564 -3.014748e-09 -4.6991205e-09 -4.7761524e-09 4.3102894e-10 -396.84564 0 790232 -396.84564 -396.84564 -6.4567859e-12 6.3298724e-10 3.9009934e-10 -1.0424569e-09 -396.84564 0 Loop time of 0.633431 on 1 procs for 549 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.845153571 -396.845641706 -396.845641706 Force two-norm initial, final = 0.543464 1.84454e-12 Force max component initial, final = 0.431962 9.09598e-13 Final line search alpha, max atom move = 1 9.09598e-13 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53622 | 0.53622 | 0.53622 | 0.0 | 84.65 Neigh | 0.021168 | 0.021168 | 0.021168 | 0.0 | 3.34 Comm | 0.01852 | 0.01852 | 0.01852 | 0.0 | 2.92 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.10 Other | | 0.05677 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 44 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 : 790232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790232 -396.78361 -396.78361 373.91628 43.727138 453.14338 624.87832 -396.78361 0 790300 -396.78529 -396.78529 -10.411683 -8.4969717 -11.742094 -10.995985 -396.78529 0 790400 -396.7853 -396.7853 0.20358858 1.0068486 -1.2823525 0.8862697 -396.7853 0 790500 -396.7853 -396.7853 -0.64128949 0.56313803 -1.193708 -1.2932985 -396.7853 0 790600 -396.7853 -396.7853 0.35909065 0.81637298 2.1237648 -1.8628658 -396.7853 0 790694 -396.7853 -396.7853 -0.13710986 -0.27259919 -0.10296235 -0.035768049 -396.7853 0 Loop time of 0.545157 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 = -396.783610086 -396.785302699 -396.785302699 Force two-norm initial, final = 0.688278 0.000256881 Force max component initial, final = 0.545305 0.000237975 Final line search alpha, max atom move = 1 0.000237975 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4537 | 0.4537 | 0.4537 | 0.0 | 83.22 Neigh | 0.025902 | 0.025902 | 0.025902 | 0.0 | 4.75 Comm | 0.016365 | 0.016365 | 0.016365 | 0.0 | 3.00 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.10 Other | | 0.04856 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790694 -396.72831 -396.72831 258.78495 -164.54719 357.58162 583.32043 -396.72831 0 790700 -396.72933 -396.72933 0.10156972 -91.762378 -19.521621 111.58871 -396.72933 0 790800 -396.72984 -396.72984 -8.0024967 4.0089858 -23.949776 -4.0667002 -396.72984 0 790900 -396.72985 -396.72985 -0.5022879 0.10297995 -1.3350585 -0.27478516 -396.72985 0 791000 -396.72985 -396.72985 -0.16933522 0.68808396 0.023104586 -1.2191942 -396.72985 0 791100 -396.72985 -396.72985 0.00021595057 0.0082503993 -0.006061882 -0.0015406656 -396.72985 0 791120 -396.72985 -396.72985 0.01972311 0.031996172 0.037054705 -0.0098815469 -396.72985 0 Loop time of 0.483797 on 1 procs for 426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.728309476 -396.729847144 -396.729847144 Force two-norm initial, final = 0.627427 4.92931e-05 Force max component initial, final = 0.509187 3.23487e-05 Final line search alpha, max atom move = 1 3.23487e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39397 | 0.39397 | 0.39397 | 0.0 | 81.43 Neigh | 0.032745 | 0.032745 | 0.032745 | 0.0 | 6.77 Comm | 0.01473 | 0.01473 | 0.01473 | 0.0 | 3.04 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.09 Other | | 0.04181 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 66 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 : 791120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791120 -396.67983 -396.67983 98.823029 -380.7882 254.676 422.58128 -396.67983 0 791200 -396.68065 -396.68065 2.7696624 2.531086 5.05274 0.72516133 -396.68065 0 791300 -396.68065 -396.68065 -0.44562427 -2.6093538 0.4520932 0.82038782 -396.68065 0 791400 -396.68065 -396.68065 -0.35116982 -0.24829883 -0.4963912 -0.30881943 -396.68065 0 791500 -396.68065 -396.68065 6.9026966e-05 -0.0029965979 0.0014440798 0.0017595989 -396.68065 0 791600 -396.68065 -396.68065 7.2806492e-08 -1.1964691e-06 1.1743988e-07 1.2974487e-06 -396.68065 0 791642 -396.68065 -396.68065 6.4435241e-07 1.0035841e-06 9.7255203e-07 -4.3078917e-08 -396.68065 0 Loop time of 0.571447 on 1 procs for 522 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 = -396.679827392 -396.680651375 -396.680651375 Force two-norm initial, final = 0.551109 1.56259e-09 Force max component initial, final = 0.368954 8.76552e-10 Final line search alpha, max atom move = 1 8.76552e-10 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48045 | 0.48045 | 0.48045 | 0.0 | 84.08 Neigh | 0.023213 | 0.023213 | 0.023213 | 0.0 | 4.06 Comm | 0.016885 | 0.016885 | 0.016885 | 0.0 | 2.95 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.10 Other | | 0.05024 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791642 -396.64112 -396.64112 28.829387 -362.07285 160.11501 288.446 -396.64112 0 791700 -396.64151 -396.64151 1.8318228 -3.6955524 -4.2193297 13.410351 -396.64151 0 791800 -396.64151 -396.64151 0.22028039 0.20585014 0.27155395 0.18343708 -396.64151 0 791900 -396.64151 -396.64151 -0.014503627 -0.0053878113 -0.016487251 -0.021635819 -396.64151 0 792000 -396.64151 -396.64151 -1.2761741e-05 0.0021299362 -0.0018492158 -0.00031900558 -396.64151 0 792100 -396.64151 -396.64151 3.2069068e-07 -1.5330518e-06 -3.3045645e-06 5.7996883e-06 -396.64151 0 792178 -396.64151 -396.64151 -1.0602267e-09 1.3294063e-08 -2.1842461e-08 5.367718e-09 -396.64151 0 Loop time of 0.5953 on 1 procs for 536 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 = -396.6411243 -396.641514321 -396.641514321 Force two-norm initial, final = 0.43136 2.71578e-11 Force max component initial, final = 0.316156 1.90715e-11 Final line search alpha, max atom move = 1 1.90715e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50726 | 0.50726 | 0.50726 | 0.0 | 85.21 Neigh | 0.015772 | 0.015772 | 0.015772 | 0.0 | 2.65 Comm | 0.017413 | 0.017413 | 0.017413 | 0.0 | 2.93 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.10 Other | | 0.05415 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792178 -396.61778 -396.61778 -1.3385045 -219.93261 62.827133 153.08997 -396.61778 0 792200 -396.61787 -396.61787 -1.2531847 -2.5688 -0.83664894 -0.35410524 -396.61787 0 792300 -396.61789 -396.61789 1.8871358 1.3360316 4.346107 -0.02073107 -396.61789 0 792400 -396.61789 -396.61789 1.7029598 0.6295665 2.2587783 2.2205346 -396.61789 0 792500 -396.61789 -396.61789 1.6600701 0.88348082 1.3357266 2.7610028 -396.61789 0 792600 -396.61789 -396.61789 0.11342724 0.19841052 0.33728485 -0.19541365 -396.61789 0 792700 -396.61789 -396.61789 0.24070442 0.11294921 0.1926237 0.41654035 -396.61789 0 792800 -396.61789 -396.61789 -0.047452553 -0.055622427 -0.024317372 -0.062417861 -396.61789 0 792900 -396.61789 -396.61789 0.013950672 0.01365866 0.012856959 0.015336397 -396.61789 0 793000 -396.61789 -396.61789 4.5718145e-07 -3.7068853e-06 -4.4995699e-06 9.5779996e-06 -396.61789 0 793100 -396.61789 -396.61789 -2.8295464e-08 1.3573307e-08 -5.7123637e-08 -4.1336061e-08 -396.61789 0 793164 -396.61789 -396.61789 2.2435342e-09 3.6650696e-09 2.4452087e-09 6.2032437e-10 -396.61789 0 Loop time of 1.06687 on 1 procs for 986 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 = -396.617778156 -396.617888723 -396.617888723 Force two-norm initial, final = 0.241896 4.50868e-12 Force max component initial, final = 0.192051 3.20091e-12 Final line search alpha, max atom move = 1 3.20091e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9282 | 0.9282 | 0.9282 | 0.0 | 87.00 Neigh | 0.0081501 | 0.0081501 | 0.0081501 | 0.0 | 0.76 Comm | 0.030379 | 0.030379 | 0.030379 | 0.0 | 2.85 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.09 Other | | 0.09892 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 793164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793164 -396.61326 -396.61326 -25.84006 -37.889477 -39.508618 -0.12208382 -396.61326 0 793200 -396.61328 -396.61328 -9.059696 -4.9876635 -14.294973 -7.8964512 -396.61328 0 793300 -396.61328 -396.61328 0.35902174 2.3375872 -2.4576948 1.1971728 -396.61328 0 793400 -396.61328 -396.61328 -1.166633 -1.346689 -1.3382133 -0.8149968 -396.61328 0 793500 -396.61328 -396.61328 -1.2409893 -0.72506166 -1.8453716 -1.1525345 -396.61328 0 793600 -396.61328 -396.61328 -0.22112995 -0.14757769 -0.38871606 -0.12709608 -396.61328 0 793700 -396.61328 -396.61328 0.0040249147 0.0032227054 0.0045360997 0.0043159391 -396.61328 0 793800 -396.61328 -396.61328 -1.764171e-05 -1.5409496e-06 -2.2254122e-05 -2.9130058e-05 -396.61328 0 793900 -396.61328 -396.61328 3.1919131e-06 3.9645224e-06 3.649949e-06 1.9612679e-06 -396.61328 0 793984 -396.61328 -396.61328 8.4318315e-10 1.633035e-09 2.0023681e-09 -1.1058536e-09 -396.61328 0 Loop time of 0.881333 on 1 procs for 820 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.613264224 -396.613282581 -396.613282581 Force two-norm initial, final = 0.049471 3.5831e-12 Force max component initial, final = 0.0345004 1.74853e-12 Final line search alpha, max atom move = 1 1.74853e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76744 | 0.76744 | 0.76744 | 0.0 | 87.08 Neigh | 0.0059104 | 0.0059104 | 0.0059104 | 0.0 | 0.67 Comm | 0.024947 | 0.024947 | 0.024947 | 0.0 | 2.83 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.10 Other | | 0.08198 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793984 -396.62759 -396.62759 -59.045588 138.78616 -143.5119 -172.41103 -396.62759 0 794000 -396.62773 -396.62773 24.382417 -23.364144 14.142879 82.368514 -396.62773 0 794100 -396.62776 -396.62776 -0.81729388 1.5678517 -3.0974202 -0.92231318 -396.62776 0 794200 -396.62776 -396.62776 -0.95139147 -0.14515956 -1.5547737 -1.1542411 -396.62776 0 794300 -396.62776 -396.62776 -0.25604685 -0.30110868 -0.23641132 -0.23062053 -396.62776 0 794400 -396.62776 -396.62776 0.0026476308 0.12858104 -0.10266208 -0.017976068 -396.62776 0 794500 -396.62776 -396.62776 1.9308712e-05 0.00032079029 -4.5028875e-05 -0.00021783528 -396.62776 0 794600 -396.62776 -396.62776 4.5061476e-06 -1.0060431e-06 2.7008581e-05 -1.2484095e-05 -396.62776 0 794700 -396.62776 -396.62776 1.4578484e-08 8.0032831e-08 -6.8381849e-08 3.2084469e-08 -396.62776 0 794761 -396.62776 -396.62776 -6.7924313e-09 -1.0156153e-08 -1.7775227e-08 7.554086e-09 -396.62776 0 Loop time of 0.850978 on 1 procs for 777 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 = -396.627587482 -396.627764844 -396.627764844 Force two-norm initial, final = 0.233878 2.01012e-11 Force max component initial, final = 0.150553 1.55217e-11 Final line search alpha, max atom move = 1 1.55217e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7389 | 0.7389 | 0.7389 | 0.0 | 86.83 Neigh | 0.0078738 | 0.0078738 | 0.0078738 | 0.0 | 0.93 Comm | 0.023985 | 0.023985 | 0.023985 | 0.0 | 2.82 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.10 Other | | 0.07917 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794761 -396.65776 -396.65776 -115.98826 252.74112 -245.97302 -354.73288 -396.65776 0 794800 -396.6583 -396.6583 6.9044215 15.203429 7.2874517 -1.7776159 -396.6583 0 794900 -396.65836 -396.65836 -4.6639393 -7.423955 -4.4186488 -2.149214 -396.65836 0 795000 -396.65836 -396.65836 -1.1700627 -3.6322021 -0.94285399 1.064868 -396.65836 0 795100 -396.65836 -396.65836 -1.4281379 -0.65966003 -2.3207488 -1.3040049 -396.65836 0 795200 -396.65836 -396.65836 -0.0035489722 0.02069842 -0.028901173 -0.0024441632 -396.65836 0 795300 -396.65836 -396.65836 -0.0014297987 -0.001221646 -0.0014588675 -0.0016088827 -396.65836 0 795400 -396.65836 -396.65836 -1.6513284e-06 -1.4028516e-05 -2.0064806e-06 1.1081012e-05 -396.65836 0 795500 -396.65836 -396.65836 1.6426961e-07 1.3725284e-07 1.5002537e-07 2.0553061e-07 -396.65836 0 795531 -396.65836 -396.65836 7.9633879e-09 7.2968979e-09 7.7484918e-09 8.8447739e-09 -396.65836 0 Loop time of 0.82553 on 1 procs for 770 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.657759926 -396.6583597 -396.6583597 Force two-norm initial, final = 0.442901 1.46332e-11 Force max component initial, final = 0.30974 7.72356e-12 Final line search alpha, max atom move = 1 7.72356e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69884 | 0.69884 | 0.69884 | 0.0 | 84.65 Neigh | 0.027016 | 0.027016 | 0.027016 | 0.0 | 3.27 Comm | 0.024365 | 0.024365 | 0.024365 | 0.0 | 2.95 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.10 Other | | 0.0743 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795531 -396.70019 -396.70019 -234.47568 190.95079 -351.1671 -543.21073 -396.70019 0 795600 -396.70143 -396.70143 10.620944 15.44929 16.052147 0.36139667 -396.70143 0 795700 -396.7015 -396.7015 4.214537 10.891492 1.3340169 0.4181018 -396.7015 0 795800 -396.7015 -396.7015 1.2376132 2.0884879 1.5083273 0.11602427 -396.7015 0 795900 -396.7015 -396.7015 -0.24705958 0.18442403 -0.38306186 -0.54254092 -396.7015 0 796000 -396.7015 -396.7015 0.0064718257 0.010634274 0.017956774 -0.00917557 -396.7015 0 796100 -396.7015 -396.7015 4.9544438e-05 2.8747136e-05 2.7015179e-05 9.2871e-05 -396.7015 0 796200 -396.7015 -396.7015 -2.6903628e-06 -4.0000263e-06 -8.0893822e-06 4.0183202e-06 -396.7015 0 796300 -396.7015 -396.7015 3.2515442e-08 2.0089521e-07 -4.0898383e-08 -6.24505e-08 -396.7015 0 796328 -396.7015 -396.7015 -5.0255417e-09 -6.0301789e-09 -1.2162564e-08 3.1161181e-09 -396.7015 0 Loop time of 0.905456 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.700192666 -396.701500176 -396.701500176 Force two-norm initial, final = 0.599419 1.85243e-11 Force max component initial, final = 0.474257 1.06177e-11 Final line search alpha, max atom move = 1 1.06177e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73515 | 0.73515 | 0.73515 | 0.0 | 81.19 Neigh | 0.061719 | 0.061719 | 0.061719 | 0.0 | 6.82 Comm | 0.028649 | 0.028649 | 0.028649 | 0.0 | 3.16 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.09 Other | | 0.07893 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 124 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796328 -396.75373 -396.75373 -391.14976 -20.280272 -459.77354 -693.39546 -396.75373 0 796400 -396.75572 -396.75572 16.657145 12.416917 19.491461 18.063057 -396.75572 0 796500 -396.75575 -396.75575 -0.0092954673 0.59003031 -1.1498731 0.53195643 -396.75575 0 796600 -396.75575 -396.75575 0.00010393763 -0.00065515241 -0.00046248366 0.0014294489 -396.75575 0 796700 -396.75575 -396.75575 4.1377358e-07 1.3105785e-06 1.0153624e-06 -1.0846201e-06 -396.75575 0 796800 -396.75575 -396.75575 -1.7037541e-07 -2.0116863e-07 -4.0751795e-08 -2.6920581e-07 -396.75575 0 796807 -396.75575 -396.75575 4.1870358e-08 5.5345282e-08 2.7723169e-08 4.2542622e-08 -396.75575 0 Loop time of 0.535363 on 1 procs for 479 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.753725526 -396.755754406 -396.755754406 Force two-norm initial, final = 0.741436 7.53266e-11 Force max component initial, final = 0.605252 4.82908e-11 Final line search alpha, max atom move = 1 4.82908e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44577 | 0.44577 | 0.44577 | 0.0 | 83.27 Neigh | 0.024282 | 0.024282 | 0.024282 | 0.0 | 4.54 Comm | 0.01635 | 0.01635 | 0.01635 | 0.0 | 3.05 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.10 Other | | 0.04834 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796807 -396.81297 -396.81297 -335.77094 46.08403 -536.94694 -516.44992 -396.81297 0 796900 -396.81395 -396.81395 -5.021926 -17.260893 -16.963033 19.158148 -396.81395 0 797000 -396.81396 -396.81396 1.3600882 2.961069 -0.17510618 1.2943018 -396.81396 0 797100 -396.81396 -396.81396 0.76777253 0.92647545 0.7471225 0.62971963 -396.81396 0 797200 -396.81396 -396.81396 0.35456777 0.40500111 0.33036519 0.328337 -396.81396 0 797300 -396.81397 -396.81397 0.0079244531 -0.02082177 0.052266794 -0.0076716654 -396.81397 0 797400 -396.81397 -396.81397 0.00076380079 -0.0019888 0.0012615988 0.0030186036 -396.81397 0 797500 -396.81397 -396.81397 -4.468887e-05 -5.0247481e-05 -8.7537836e-05 3.718705e-06 -396.81397 0 797600 -396.81397 -396.81397 -2.6907916e-09 4.8428025e-12 -9.6006597e-09 1.523442e-09 -396.81397 0 797691 -396.81397 -396.81397 -7.1857061e-10 6.8172378e-09 2.9871273e-10 -9.2716624e-09 -396.81397 0 Loop time of 0.967004 on 1 procs for 884 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 = -396.81296926 -396.813965065 -396.813965065 Force two-norm initial, final = 0.659964 1.0418e-11 Force max component initial, final = 0.468547 8.09005e-12 Final line search alpha, max atom move = 1 8.09005e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81703 | 0.81703 | 0.81703 | 0.0 | 84.49 Neigh | 0.031344 | 0.031344 | 0.031344 | 0.0 | 3.24 Comm | 0.028854 | 0.028854 | 0.028854 | 0.0 | 2.98 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.10 Other | | 0.08865 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797691 -396.85938 -396.85938 -160.78093 286.76945 -559.70642 -209.40581 -396.85938 0 797700 -396.85956 -396.85956 5.6315186 -6.2050396 23.477926 -0.37833071 -396.85956 0 797800 -396.8596 -396.8596 -2.46517 -5.5941365 -2.406086 0.60471242 -396.8596 0 797900 -396.8596 -396.8596 -0.023672904 -1.2020415 0.55268889 0.57833388 -396.8596 0 798000 -396.8596 -396.8596 -0.0017621992 -0.0073406744 -0.014370044 0.016424121 -396.8596 0 798100 -396.8596 -396.8596 -0.00039810328 -0.00017529176 -0.0017955579 0.00077653978 -396.8596 0 798200 -396.8596 -396.8596 5.0530117e-09 -1.3598431e-09 2.8377359e-08 -1.185848e-08 -396.8596 0 798289 -396.8596 -396.8596 8.3736786e-10 2.1337043e-11 1.6809999e-09 8.097667e-10 -396.8596 0 Loop time of 0.662632 on 1 procs for 598 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 = -396.85937923 -396.859602178 -396.859602178 Force two-norm initial, final = 0.579018 2.36583e-12 Force max component initial, final = 0.488295 1.46689e-12 Final line search alpha, max atom move = 1 1.46689e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56681 | 0.56681 | 0.56681 | 0.0 | 85.54 Neigh | 0.012876 | 0.012876 | 0.012876 | 0.0 | 1.94 Comm | 0.019515 | 0.019515 | 0.019515 | 0.0 | 2.95 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.10 Other | | 0.06264 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 798289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798289 -396.88233 -396.88233 -61.028486 433.12939 -537.70182 -78.513034 -396.88233 0 798300 -396.8825 -396.8825 -11.863581 -9.704084 4.7132021 -30.599862 -396.8825 0 798400 -396.8825 -396.8825 0.2279257 -0.21513483 0.85967867 0.039233252 -396.8825 0 798500 -396.8825 -396.8825 0.2012225 -0.031363933 0.50639612 0.1286353 -396.8825 0 798600 -396.8825 -396.8825 0.26559725 -0.0085069992 0.55847631 0.24682243 -396.8825 0 798700 -396.8825 -396.8825 0.0068764381 0.0074144565 0.0072800386 0.0059348193 -396.8825 0 798800 -396.8825 -396.8825 -9.722496e-06 -1.8597112e-05 -2.5912549e-06 -7.9791213e-06 -396.8825 0 798806 -396.8825 -396.8825 -3.0571596e-07 -2.1918007e-05 1.5002323e-05 5.9985364e-06 -396.8825 0 Loop time of 0.564293 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.882328539 -396.882503957 -396.882503957 Force two-norm initial, final = 0.606241 2.45055e-08 Force max component initial, final = 0.469048 1.91116e-08 Final line search alpha, max atom move = 1 1.91116e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48986 | 0.48986 | 0.48986 | 0.0 | 86.81 Neigh | 0.0023644 | 0.0023644 | 0.0023644 | 0.0 | 0.42 Comm | 0.016268 | 0.016268 | 0.016268 | 0.0 | 2.88 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.10 Other | | 0.05508 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 798806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798806 -396.87945 -396.87945 15.620465 535.96524 -485.81511 -3.2887389 -396.87945 0 798900 -396.87963 -396.87963 -1.3634396 -3.4063169 -0.74934875 0.065346817 -396.87963 0 799000 -396.87963 -396.87963 -0.28160215 -2.1024354 0.36110818 0.89652076 -396.87963 0 799100 -396.87963 -396.87963 0.82391635 0.19543746 0.9528066 1.323505 -396.87963 0 799200 -396.87964 -396.87964 -0.023033833 -0.0017417096 -0.053533473 -0.013826315 -396.87964 0 799300 -396.87964 -396.87964 1.6632762e-05 -0.00032961256 0.00029209519 8.7415665e-05 -396.87964 0 799400 -396.87964 -396.87964 -2.0298573e-07 -3.7703889e-07 -2.7122563e-07 3.9307346e-08 -396.87964 0 799453 -396.87964 -396.87964 1.7559865e-09 8.2417852e-09 2.9982011e-09 -5.9720268e-09 -396.87964 0 Loop time of 0.699358 on 1 procs for 647 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 = -396.879449001 -396.879635001 -396.879635001 Force two-norm initial, final = 0.631043 1.62484e-11 Force max component initial, final = 0.467514 7.1863e-12 Final line search alpha, max atom move = 1 7.1863e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60761 | 0.60761 | 0.60761 | 0.0 | 86.88 Neigh | 0.0031602 | 0.0031602 | 0.0031602 | 0.0 | 0.45 Comm | 0.020347 | 0.020347 | 0.020347 | 0.0 | 2.91 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.11 Other | | 0.06737 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 799453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799453 -396.84985 -396.84985 96.679345 599.82992 -420.2195 110.42762 -396.84985 0 799500 -396.85006 -396.85006 0.29433463 1.6453709 5.5170566 -6.2794236 -396.85006 0 799600 -396.85006 -396.85006 -0.72424931 1.5149363 -0.82442048 -2.8632637 -396.85006 0 799700 -396.85006 -396.85006 -0.15567531 -0.053526046 -0.26310769 -0.15039219 -396.85006 0 799800 -396.85006 -396.85006 -0.028786442 0.028355767 -0.049460376 -0.065254716 -396.85006 0 799900 -396.85006 -396.85006 2.4230574e-07 -1.9475405e-06 2.2102826e-06 4.6417511e-07 -396.85006 0 800000 -396.85006 -396.85006 -2.5631085e-09 -9.154683e-09 1.0476265e-08 -9.0109077e-09 -396.85006 0 Loop time of 0.600414 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.849851125 -396.850060769 -396.850060769 Force two-norm initial, final = 0.646223 1.47255e-11 Force max component initial, final = 0.523228 9.14246e-12 Final line search alpha, max atom move = 1 9.14246e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51404 | 0.51404 | 0.51404 | 0.0 | 85.61 Neigh | 0.01037 | 0.01037 | 0.01037 | 0.0 | 1.73 Comm | 0.017773 | 0.017773 | 0.017773 | 0.0 | 2.96 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.10 Other | | 0.05751 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 800000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800000 -396.79213 -396.79213 169.50616 581.89514 -351.48568 278.10902 -396.79213 0 800100 -396.79248 -396.79248 8.5107658 4.9530247 3.2370691 17.342203 -396.79248 0 800200 -396.79248 -396.79248 -1.5376261 -0.15970599 -1.6309172 -2.822255 -396.79248 0 800300 -396.79248 -396.79248 0.0074304584 -0.86098302 0.96574448 -0.082470084 -396.79248 0 800400 -396.79248 -396.79248 -0.25781096 -0.73106445 -0.88093193 0.8385635 -396.79248 0 800500 -396.79248 -396.79248 -0.0044712843 0.0063811116 -0.0079266752 -0.011868289 -396.79248 0 800600 -396.79248 -396.79248 -0.036682712 -0.019905125 -0.018896867 -0.071246144 -396.79248 0 800700 -396.79248 -396.79248 -0.0011471365 -0.00045463687 -0.00064517327 -0.0023415994 -396.79248 0 800800 -396.79248 -396.79248 -1.6093158e-07 -3.0365091e-07 -4.8423879e-07 3.0509498e-07 -396.79248 0 800900 -396.79248 -396.79248 -3.1612074e-09 -6.7350214e-09 -2.1161982e-10 -2.536981e-09 -396.79248 0 800912 -396.79248 -396.79248 -1.9923104e-09 -5.2473898e-10 -3.3242996e-09 -2.1278925e-09 -396.79248 0 Loop time of 0.941563 on 1 procs for 912 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.792126349 -396.792481645 -396.792481645 Force two-norm initial, final = 0.64233 3.61627e-12 Force max component initial, final = 0.507617 2.90131e-12 Final line search alpha, max atom move = 1 2.90131e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8109 | 0.8109 | 0.8109 | 0.0 | 86.12 Neigh | 0.012318 | 0.012318 | 0.012318 | 0.0 | 1.31 Comm | 0.027844 | 0.027844 | 0.027844 | 0.0 | 2.96 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.10 Other | | 0.08936 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 800912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800912 -396.70539 -396.70539 219.25798 463.70931 -282.63491 476.69954 -396.70539 0 801000 -396.70627 -396.70627 -25.14137 -10.556271 -21.37749 -43.490349 -396.70627 0 801100 -396.70628 -396.70628 -1.9140514 -0.68987184 -5.1227887 0.070506227 -396.70628 0 801200 -396.70628 -396.70628 1.391526 -0.21129022 0.77439315 3.611475 -396.70628 0 801300 -396.70628 -396.70628 -0.055528274 -0.16502863 -0.5833305 0.58177431 -396.70628 0 801400 -396.70628 -396.70628 0.0020332158 -0.010617048 -0.069379479 0.086096174 -396.70628 0 801500 -396.70628 -396.70628 -0.00081080069 -0.0039090805 -0.0016132944 0.0030899728 -396.70628 0 801600 -396.70628 -396.70628 -0.00033447977 -0.00031743891 -0.00046110683 -0.00022489357 -396.70628 0 801700 -396.70628 -396.70628 4.4019003e-08 1.7111036e-07 4.2539619e-08 -8.1592976e-08 -396.70628 0 801800 -396.70628 -396.70628 1.0464612e-09 -3.7706365e-08 2.6774396e-08 1.4071353e-08 -396.70628 0 801851 -396.70628 -396.70628 -2.5943679e-09 -4.7674064e-09 -1.9010776e-09 -1.1146196e-09 -396.70628 0 Loop time of 1.03791 on 1 procs for 939 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.705389451 -396.706278274 -396.706278274 Force two-norm initial, final = 0.637997 5.53863e-12 Force max component initial, final = 0.415898 4.15897e-12 Final line search alpha, max atom move = 1 4.15897e-12 Iterations, force evaluations = 939 1877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86922 | 0.86922 | 0.86922 | 0.0 | 83.75 Neigh | 0.03878 | 0.03878 | 0.03878 | 0.0 | 3.74 Comm | 0.031745 | 0.031745 | 0.031745 | 0.0 | 3.06 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.10 Other | | 0.09694 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801851 -396.59163 -396.59163 220.56057 242.79135 -232.94984 651.8402 -396.59163 0 801900 -396.59339 -396.59339 2.7016829 16.614334 -0.92918739 -7.5800978 -396.59339 0 802000 -396.59344 -396.59344 -0.1864199 -0.2546992 -0.16615037 -0.13841013 -396.59344 0 802100 -396.59344 -396.59344 -0.56195666 0.13831842 -0.9700451 -0.8541433 -396.59344 0 802200 -396.59344 -396.59344 -0.37878438 -0.098927637 -0.48182945 -0.55559605 -396.59344 0 802300 -396.59344 -396.59344 -0.0069718948 0.083470273 -0.067497929 -0.036888029 -396.59344 0 802400 -396.59344 -396.59344 -4.3694745e-05 6.0986765e-05 -5.7596927e-06 -0.00018631131 -396.59344 0 802500 -396.59344 -396.59344 -2.5452664e-05 -1.9664203e-05 -1.1186503e-05 -4.5507285e-05 -396.59344 0 802600 -396.59344 -396.59344 -1.4840061e-08 -3.9955013e-08 2.0776464e-08 -2.5341633e-08 -396.59344 0 802688 -396.59344 -396.59344 3.9803945e-09 5.4724568e-09 4.0392321e-09 2.4294944e-09 -396.59344 0 Loop time of 0.910954 on 1 procs for 837 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.591627718 -396.593441105 -396.593441105 Force two-norm initial, final = 0.65725 7.48326e-12 Force max component initial, final = 0.568794 4.77578e-12 Final line search alpha, max atom move = 1 4.77578e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76965 | 0.76965 | 0.76965 | 0.0 | 84.49 Neigh | 0.026274 | 0.026274 | 0.026274 | 0.0 | 2.88 Comm | 0.027536 | 0.027536 | 0.027536 | 0.0 | 3.02 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.10 Other | | 0.08642 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 55 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802688 -396.45546 -396.45546 182.58713 -18.23344 -201.04755 767.04239 -396.45546 0 802700 -396.45782 -396.45782 -16.755057 -34.451554 -15.867628 0.054010105 -396.45782 0 802800 -396.45843 -396.45843 23.15695 11.535165 61.571576 -3.6358918 -396.45843 0 802900 -396.45846 -396.45846 2.4611099 1.474582 1.3752625 4.5334852 -396.45846 0 803000 -396.45846 -396.45846 -0.42034154 1.9321719 -1.3287288 -1.8644678 -396.45846 0 803100 -396.45846 -396.45846 0.054056779 0.313906 -0.048037541 -0.10369813 -396.45846 0 803200 -396.45846 -396.45846 -0.0083595542 -0.0067267525 -0.0078955944 -0.010456316 -396.45846 0 803300 -396.45846 -396.45846 0.00039652959 0.0013613052 -0.001439332 0.0012676156 -396.45846 0 803400 -396.45846 -396.45846 0.00026635273 0.00026704557 0.00026814886 0.00026386376 -396.45846 0 803500 -396.45846 -396.45846 1.4290095e-08 1.2971415e-08 2.5053351e-08 4.8455191e-09 -396.45846 0 803540 -396.45846 -396.45846 -8.8236116e-09 -6.4962136e-09 -1.0001518e-08 -9.9731031e-09 -396.45846 0 Loop time of 0.948063 on 1 procs for 852 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 = -396.455459388 -396.458456555 -396.458456555 Force two-norm initial, final = 0.717229 1.53009e-11 Force max component initial, final = 0.669446 8.73174e-12 Final line search alpha, max atom move = 1 8.73174e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78227 | 0.78227 | 0.78227 | 0.0 | 82.51 Neigh | 0.048829 | 0.048829 | 0.048829 | 0.0 | 5.15 Comm | 0.029491 | 0.029491 | 0.029491 | 0.0 | 3.11 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.09 Other | | 0.08639 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 94 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803540 -396.30557 -396.30557 183.04632 -212.80178 -142.18313 904.12387 -396.30557 0 803600 -396.31068 -396.31068 95.487473 154.91107 27.37538 104.17597 -396.31068 0 803700 -396.31073 -396.31073 -0.30062034 -0.25932456 -0.57501653 -0.067519947 -396.31073 0 803800 -396.31074 -396.31074 -0.056353535 -0.2160271 0.075732152 -0.028765662 -396.31074 0 803900 -396.31074 -396.31074 -0.68927489 -0.30832353 -1.1115618 -0.64793932 -396.31074 0 804000 -396.31074 -396.31074 -0.001824766 -0.0037425492 -0.0052493852 0.0035176363 -396.31074 0 804100 -396.31074 -396.31074 -3.1429105e-05 -0.0004441559 8.9548458e-05 0.00026032012 -396.31074 0 804200 -396.31074 -396.31074 5.3510004e-05 0.00010742316 5.7637809e-06 4.7343072e-05 -396.31074 0 804300 -396.31074 -396.31074 2.0505338e-09 1.0865545e-07 1.0034968e-07 -2.0285352e-07 -396.31074 0 804393 -396.31074 -396.31074 -5.8580931e-09 -3.6603664e-09 -3.4118481e-09 -1.0502065e-08 -396.31074 0 Loop time of 0.932331 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.305571734 -396.310735727 -396.310735727 Force two-norm initial, final = 0.853817 1.09552e-11 Force max component initial, final = 0.789254 9.16536e-12 Final line search alpha, max atom move = 1 9.16536e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78216 | 0.78216 | 0.78216 | 0.0 | 83.89 Neigh | 0.035191 | 0.035191 | 0.035191 | 0.0 | 3.77 Comm | 0.027861 | 0.027861 | 0.027861 | 0.0 | 2.99 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.10 Other | | 0.08599 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804393 -396.15396 -396.15396 153.70199 -333.25708 -97.87248 892.23553 -396.15396 0 804400 -396.15765 -396.15765 -41.337389 -88.835283 -49.751388 14.574504 -396.15765 0 804500 -396.15955 -396.15955 0.88154561 9.2170471 -8.4522344 1.8798241 -396.15955 0 804600 -396.15955 -396.15955 0.072848632 -0.039645615 0.31640241 -0.058210904 -396.15955 0 804700 -396.15955 -396.15955 0.066943194 -0.12435667 0.42189015 -0.096703896 -396.15955 0 804800 -396.15955 -396.15955 0.0020651941 -0.015892159 0.020793222 0.0012945191 -396.15955 0 804900 -396.15955 -396.15955 -2.8594125e-07 2.1444311e-05 -1.9009486e-05 -3.2926483e-06 -396.15955 0 805000 -396.15955 -396.15955 7.8837835e-07 6.5647076e-07 5.9980104e-07 1.1088633e-06 -396.15955 0 805100 -396.15955 -396.15955 -4.7796571e-09 -6.7394752e-09 -4.5021118e-09 -3.0973844e-09 -396.15955 0 805142 -396.15955 -396.15955 -7.2982514e-10 7.0790826e-10 1.2163589e-10 -3.0190196e-09 -396.15955 0 Loop time of 0.864094 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 = -396.15396026 -396.15955168 -396.15955168 Force two-norm initial, final = 0.871534 5.21262e-12 Force max component initial, final = 0.77911 2.63556e-12 Final line search alpha, max atom move = 1 2.63556e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71642 | 0.71642 | 0.71642 | 0.0 | 82.91 Neigh | 0.040992 | 0.040992 | 0.040992 | 0.0 | 4.74 Comm | 0.026374 | 0.026374 | 0.026374 | 0.0 | 3.05 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.09 Other | | 0.07932 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805142 -396.00507 -396.00507 124.44906 -356.1221 -67.751191 797.22046 -396.00507 0 805200 -396.00991 -396.00991 -97.549966 -102.05101 -143.37789 -47.221004 -396.00991 0 805300 -396.00997 -396.00997 -0.75676138 2.910285 -2.0715627 -3.1090065 -396.00997 0 805400 -396.00998 -396.00998 -0.97889088 -1.5640282 -0.5312961 -0.84134834 -396.00998 0 805500 -396.00998 -396.00998 -0.0062784432 -0.066874171 0.049441658 -0.0014028169 -396.00998 0 805600 -396.00998 -396.00998 -0.0010140095 -0.00074224937 -0.0014281592 -0.0008716199 -396.00998 0 805700 -396.00998 -396.00998 -0.00011456347 -6.6270849e-05 -9.1132012e-05 -0.00018628754 -396.00998 0 805800 -396.00998 -396.00998 -1.0368906e-06 -2.630453e-06 4.5511121e-06 -5.0313308e-06 -396.00998 0 805875 -396.00998 -396.00998 -1.242817e-08 1.0392489e-07 1.4173967e-08 -1.5538337e-07 -396.00998 0 Loop time of 0.817154 on 1 procs for 733 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.005065903 -396.009982343 -396.009982343 Force two-norm initial, final = 0.799417 1.7853e-10 Force max component initial, final = 0.696357 1.35695e-10 Final line search alpha, max atom move = 1 1.35695e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66713 | 0.66713 | 0.66713 | 0.0 | 81.64 Neigh | 0.050351 | 0.050351 | 0.050351 | 0.0 | 6.16 Comm | 0.02553 | 0.02553 | 0.02553 | 0.0 | 3.12 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.10 Other | | 0.07319 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805875 -395.9937 -395.9937 35.901091 30.885231 -26.681803 103.49984 -395.9937 0 805900 -395.99376 -395.99376 11.525081 22.605289 20.233397 -8.2634426 -395.99376 0 806000 -395.99377 -395.99377 0.2986631 1.4055618 -1.1183275 0.60875498 -395.99377 0 806100 -395.99377 -395.99377 0.25440196 0.52416293 -0.98030885 1.2193518 -395.99377 0 806200 -395.99377 -395.99377 0.91668421 0.53414646 0.97415197 1.2417542 -395.99377 0 806300 -395.99377 -395.99377 0.028934415 0.012252914 0.056115835 0.018434496 -395.99377 0 806400 -395.99377 -395.99377 3.2435213e-06 -3.4739034e-06 5.3156906e-05 -3.9952438e-05 -395.99377 0 806498 -395.99377 -395.99377 4.062864e-08 -3.356143e-07 -3.1428305e-08 4.8892853e-07 -395.99377 0 Loop time of 0.697699 on 1 procs for 623 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.993700635 -395.993766549 -395.993766549 Force two-norm initial, final = 0.100358 8.00982e-10 Force max component initial, final = 0.0904319 4.27192e-10 Final line search alpha, max atom move = 1 4.27192e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59271 | 0.59271 | 0.59271 | 0.0 | 84.95 Neigh | 0.01706 | 0.01706 | 0.01706 | 0.0 | 2.45 Comm | 0.020894 | 0.020894 | 0.020894 | 0.0 | 2.99 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.10 Other | | 0.06623 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 806498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806498 -395.84589 -395.84589 130.02318 -308.73075 -20.135089 718.93539 -395.84589 0 806500 -395.8461 -395.8461 81.661967 153.18902 143.41809 -51.621207 -395.8461 0 806600 -395.85036 -395.85036 -4.3265734 -6.3987326 -2.6013424 -3.9796451 -395.85036 0 806700 -395.85037 -395.85037 -6.1717944 -7.8424025 -6.4994165 -4.1735643 -395.85037 0 806800 -395.85037 -395.85037 -2.4627602 0.012748665 -2.1580483 -5.2429809 -395.85037 0 806900 -395.85037 -395.85037 -0.90696117 -0.62804459 0.26661463 -2.3594535 -395.85037 0 807000 -395.85037 -395.85037 0.54468251 0.46811941 0.73946138 0.42646673 -395.85037 0 807100 -395.85037 -395.85037 0.033805484 0.0095986571 0.0074568829 0.084360912 -395.85037 0 807200 -395.85037 -395.85037 0.017642514 0.022774469 0.028821672 0.0013314014 -395.85037 0 807286 -395.85037 -395.85037 5.5554627e-05 9.1028991e-05 1.5611716e-05 6.0023174e-05 -395.85037 0 Loop time of 0.869273 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.845892038 -395.850369947 -395.850369947 Force two-norm initial, final = 0.718179 1.05246e-07 Force max component initial, final = 0.628194 7.9588e-08 Final line search alpha, max atom move = 1 7.9588e-08 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73291 | 0.73291 | 0.73291 | 0.0 | 84.31 Neigh | 0.029123 | 0.029123 | 0.029123 | 0.0 | 3.35 Comm | 0.025972 | 0.025972 | 0.025972 | 0.0 | 2.99 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.10 Other | | 0.08025 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807286 -395.71638 -395.71638 106.46063 -269.35442 -45.411433 634.14774 -395.71638 0 807300 -395.7194 -395.7194 -133.36355 -136.08488 -277.57489 13.569131 -395.7194 0 807400 -395.72 -395.72 3.4712956 -13.196368 14.999425 8.6108293 -395.72 0 807500 -395.72001 -395.72001 1.6977201 3.5693859 -1.1507513 2.6745258 -395.72001 0 807600 -395.72001 -395.72001 -0.6911412 -1.4527057 -0.92922081 0.30850291 -395.72001 0 807700 -395.72001 -395.72001 0.0041867918 0.0034396771 0.016396983 -0.007276285 -395.72001 0 807800 -395.72001 -395.72001 0.0002132088 0.00030447908 0.00013919223 0.00019595507 -395.72001 0 807900 -395.72001 -395.72001 1.7194948e-06 -2.3758543e-07 3.4040075e-06 1.9920625e-06 -395.72001 0 807944 -395.72001 -395.72001 -2.5862608e-08 1.5211079e-07 9.0622757e-09 -2.3876089e-07 -395.72001 0 Loop time of 0.752359 on 1 procs for 658 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 = -395.71638085 -395.720011899 -395.720011899 Force two-norm initial, final = 0.634094 2.57e-10 Force max component initial, final = 0.554289 2.08667e-10 Final line search alpha, max atom move = 1 2.08667e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62356 | 0.62356 | 0.62356 | 0.0 | 82.88 Neigh | 0.03617 | 0.03617 | 0.03617 | 0.0 | 4.81 Comm | 0.022909 | 0.022909 | 0.022909 | 0.0 | 3.04 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.09 Other | | 0.06886 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807944 -395.60444 -395.60444 75.946656 -248.34363 -84.303159 560.48676 -395.60444 0 808000 -395.60715 -395.60715 15.773812 48.264237 2.6282037 -3.571005 -395.60715 0 808100 -395.60724 -395.60724 -0.0076333736 -0.81640384 0.46430876 0.32919495 -395.60724 0 808200 -395.60724 -395.60724 0.24459889 0.25376414 0.26717073 0.21286179 -395.60724 0 808300 -395.60724 -395.60724 -0.00093186649 -0.0011411431 -0.00093877423 -0.00071568214 -395.60724 0 808400 -395.60724 -395.60724 8.2430765e-06 4.6211212e-06 1.4560315e-05 5.5477935e-06 -395.60724 0 808500 -395.60724 -395.60724 4.5315024e-10 -9.0649528e-09 5.2741878e-09 5.1502157e-09 -395.60724 0 808578 -395.60724 -395.60724 1.1297151e-09 -2.4703125e-09 5.2243748e-09 6.3508308e-10 -395.60724 0 Loop time of 0.679062 on 1 procs for 634 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 = -395.60443854 -395.607238825 -395.607238825 Force two-norm initial, final = 0.565544 5.48527e-12 Force max component initial, final = 0.490056 4.56899e-12 Final line search alpha, max atom move = 1 4.56899e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56363 | 0.56363 | 0.56363 | 0.0 | 83.00 Neigh | 0.033791 | 0.033791 | 0.033791 | 0.0 | 4.98 Comm | 0.020649 | 0.020649 | 0.020649 | 0.0 | 3.04 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.09 Other | | 0.06024 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808578 -395.51353 -395.51353 20.533125 -280.36313 -133.4052 475.3677 -395.51353 0 808600 -395.51515 -395.51515 12.232577 -54.313666 114.07718 -23.065781 -395.51515 0 808700 -395.51542 -395.51542 -2.845907 -1.0652577 -4.6109264 -2.8615371 -395.51542 0 808800 -395.51542 -395.51542 0.16628868 0.25172391 0.14688018 0.10026194 -395.51542 0 808900 -395.51542 -395.51542 0.11918021 -0.049871428 0.28084965 0.1265624 -395.51542 0 809000 -395.51542 -395.51542 0.040044661 0.063339892 0.012027852 0.04476624 -395.51542 0 809100 -395.51542 -395.51542 -0.0032247586 0.027044261 0.0046951687 -0.041413706 -395.51542 0 809200 -395.51542 -395.51542 -0.00035295168 -0.0013322536 -0.0024287355 0.002702134 -395.51542 0 809300 -395.51542 -395.51542 -5.215983e-06 5.7958721e-05 -6.5967856e-05 -7.6388139e-06 -395.51542 0 809378 -395.51542 -395.51542 6.4279094e-08 8.374503e-08 5.7712963e-08 5.1379288e-08 -395.51542 0 Loop time of 0.891187 on 1 procs for 800 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 = -395.513534839 -395.515418051 -395.515418051 Force two-norm initial, final = 0.512602 1.07697e-10 Force max component initial, final = 0.41575 7.32701e-11 Final line search alpha, max atom move = 1 7.32701e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74721 | 0.74721 | 0.74721 | 0.0 | 83.84 Neigh | 0.034939 | 0.034939 | 0.034939 | 0.0 | 3.92 Comm | 0.026851 | 0.026851 | 0.026851 | 0.0 | 3.01 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.10 Other | | 0.08112 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809378 -395.44458 -395.44458 -69.929627 -405.77608 -157.64076 353.62796 -395.44458 0 809400 -395.44533 -395.44533 -13.150447 -2.2093787 -16.106679 -21.135282 -395.44533 0 809500 -395.44553 -395.44553 1.9010353 -6.0383685 5.827093 5.9143814 -395.44553 0 809600 -395.44553 -395.44553 -0.22693374 -2.9700547 1.6892388 0.60001466 -395.44553 0 809700 -395.44553 -395.44553 3.521046 3.4813457 2.4703901 4.6114022 -395.44553 0 809800 -395.44553 -395.44553 -0.00013546358 0.0010772394 -0.0049845448 0.0035009147 -395.44553 0 809900 -395.44553 -395.44553 -1.1790445e-06 -1.294957e-06 -4.4304916e-05 4.206274e-05 -395.44553 0 810000 -395.44553 -395.44553 -7.0302007e-08 -1.034348e-07 -1.6184032e-07 5.4369096e-08 -395.44553 0 810022 -395.44553 -395.44553 -3.2687587e-08 -7.2994423e-08 -7.2588494e-08 4.7520157e-08 -395.44553 0 Loop time of 0.752719 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.444584746 -395.44553056 -395.44553056 Force two-norm initial, final = 0.49742 1.2314e-10 Force max component initial, final = 0.354963 6.38744e-11 Final line search alpha, max atom move = 1 6.38744e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62452 | 0.62452 | 0.62452 | 0.0 | 82.97 Neigh | 0.036731 | 0.036731 | 0.036731 | 0.0 | 4.88 Comm | 0.022647 | 0.022647 | 0.022647 | 0.0 | 3.01 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.10 Other | | 0.06787 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810022 -395.39629 -395.39629 -132.38153 -480.77979 -139.13018 222.76539 -395.39629 0 810100 -395.39664 -395.39664 -6.6694055 -8.9614598 -6.8426012 -4.2041556 -395.39664 0 810200 -395.39664 -395.39664 -1.9163712 0.6463961 -2.3732826 -4.0222272 -395.39664 0 810300 -395.39664 -395.39664 -1.0248728 -0.14280599 -0.16628116 -2.7655312 -395.39664 0 810400 -395.39664 -395.39664 -0.093035609 -0.19949471 -0.01435837 -0.065253746 -395.39664 0 810500 -395.39664 -395.39664 0.051068583 0.13356751 0.022513926 -0.0028756929 -395.39664 0 810600 -395.39664 -395.39664 -0.0014656889 -0.0037832194 0.016068194 -0.016682041 -395.39664 0 810700 -395.39664 -395.39664 -6.6437833e-05 -0.0054115489 0.0047027729 0.00050946253 -395.39664 0 810800 -395.39664 -395.39664 3.5864417e-07 -9.1399965e-05 -2.4090568e-06 9.4884955e-05 -395.39664 0 810900 -395.39664 -395.39664 1.1917544e-08 1.2890054e-08 -1.2303561e-09 2.4092933e-08 -395.39664 0 810918 -395.39664 -395.39664 -6.4296014e-10 9.8028263e-09 -7.9432024e-09 -3.7885042e-09 -395.39664 0 Loop time of 1.00711 on 1 procs for 896 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.39629294 -395.396642483 -395.396642483 Force two-norm initial, final = 0.481068 1.29664e-11 Force max component initial, final = 0.420617 8.57833e-12 Final line search alpha, max atom move = 1 8.57833e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86718 | 0.86718 | 0.86718 | 0.0 | 86.11 Neigh | 0.015134 | 0.015134 | 0.015134 | 0.0 | 1.50 Comm | 0.029007 | 0.029007 | 0.029007 | 0.0 | 2.88 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.10 Other | | 0.09463 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 810918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810918 -395.36929 -395.36929 -97.052259 -326.0147 -87.355322 122.21324 -395.36929 0 811000 -395.36939 -395.36939 0.050433472 0.033595333 0.34635566 -0.22865058 -395.36939 0 811100 -395.36939 -395.36939 -0.037728332 -0.10039179 0.024879327 -0.037672537 -395.36939 0 811200 -395.36939 -395.36939 -0.04091254 -0.2369192 0.12168321 -0.0075016271 -395.36939 0 811300 -395.36939 -395.36939 -0.015778815 -0.01589018 -0.022357771 -0.0090884931 -395.36939 0 811400 -395.36939 -395.36939 -1.2547272e-05 -0.0001960317 0.00016321999 -4.8301089e-06 -395.36939 0 811500 -395.36939 -395.36939 -8.902335e-09 6.8581504e-07 -3.4842505e-06 2.7717284e-06 -395.36939 0 811600 -395.36939 -395.36939 4.1220967e-08 2.0340993e-08 7.0609526e-08 3.2712381e-08 -395.36939 0 811679 -395.36939 -395.36939 -6.6105385e-09 -2.9859372e-09 -1.1615113e-08 -5.2305657e-09 -395.36939 0 Loop time of 0.848435 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.369287458 -395.369391669 -395.369391669 Force two-norm initial, final = 0.314605 1.16953e-11 Force max component initial, final = 0.285217 1.01612e-11 Final line search alpha, max atom move = 1 1.01612e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72924 | 0.72924 | 0.72924 | 0.0 | 85.95 Neigh | 0.014743 | 0.014743 | 0.014743 | 0.0 | 1.74 Comm | 0.024673 | 0.024673 | 0.024673 | 0.0 | 2.91 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.10 Other | | 0.07877 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 811679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811679 -395.36531 -395.36531 -14.390116 -47.767661 -16.19572 20.793034 -395.36531 0 811700 -395.36532 -395.36532 3.6542122 10.767651 -0.70653094 0.90151677 -395.36532 0 811800 -395.36532 -395.36532 4.2160097 5.5661515 2.9969461 4.0849314 -395.36532 0 811900 -395.36532 -395.36532 0.30974606 -0.24760459 0.085102412 1.0917404 -395.36532 0 812000 -395.36532 -395.36532 0.36666965 0.64707559 0.78917163 -0.33623828 -395.36532 0 812100 -395.36532 -395.36532 -0.074983481 -0.10590106 -0.062237399 -0.056811985 -395.36532 0 812200 -395.36532 -395.36532 -0.00096660232 -0.005341158 0.0042308616 -0.0017895106 -395.36532 0 812300 -395.36532 -395.36532 -8.3970376e-06 1.3971511e-05 -2.3364474e-05 -1.5798149e-05 -395.36532 0 812400 -395.36532 -395.36532 -1.1550256e-05 -5.8659501e-06 1.9273319e-06 -3.0712149e-05 -395.36532 0 812500 -395.36532 -395.36532 -6.492458e-09 3.8711165e-08 -6.6803707e-08 8.6151679e-09 -395.36532 0 812600 -395.36532 -395.36532 -3.017017e-09 -1.8774889e-09 -9.3833919e-09 2.2098296e-09 -395.36532 0 812614 -395.36532 -395.36532 -1.1327312e-08 -1.2496812e-08 -5.0774271e-09 -1.6407696e-08 -395.36532 0 Loop time of 1.01193 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 = -395.365306139 -395.365319372 -395.365319372 Force two-norm initial, final = 0.0481953 1.86989e-11 Force max component initial, final = 0.0417891 1.43537e-11 Final line search alpha, max atom move = 1 1.43537e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88201 | 0.88201 | 0.88201 | 0.0 | 87.16 Neigh | 0.0056331 | 0.0056331 | 0.0056331 | 0.0 | 0.56 Comm | 0.028549 | 0.028549 | 0.028549 | 0.0 | 2.82 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.10 Other | | 0.0945 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 812614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812614 -395.38493 -395.38493 67.422264 242.59601 58.076723 -98.405945 -395.38493 0 812700 -395.38499 -395.38499 -0.93878249 -1.822511 -0.45068502 -0.54315147 -395.38499 0 812800 -395.38499 -395.38499 -2.2127022 -2.9047418 -1.0431034 -2.6902614 -395.38499 0 812900 -395.385 -395.385 -0.55810163 -0.57205687 -0.55469621 -0.54755182 -395.385 0 813000 -395.385 -395.385 -0.035453898 0.0096012291 -0.034805041 -0.081157883 -395.385 0 813100 -395.385 -395.385 -0.0084346785 -0.010454788 -0.0089781985 -0.0058710493 -395.385 0 813178 -395.385 -395.385 0.00060745299 0.0059902642 0.00082232332 -0.0049902285 -395.385 0 Loop time of 0.626957 on 1 procs for 564 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 = -395.384925321 -395.384995771 -395.384995771 Force two-norm initial, final = 0.235079 6.91172e-06 Force max component initial, final = 0.212232 5.23989e-06 Final line search alpha, max atom move = 1 5.23989e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53592 | 0.53592 | 0.53592 | 0.0 | 85.48 Neigh | 0.014858 | 0.014858 | 0.014858 | 0.0 | 2.37 Comm | 0.017977 | 0.017977 | 0.017977 | 0.0 | 2.87 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.10 Other | | 0.05746 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 813178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813178 -395.42751 -395.42751 103.22833 439.28871 119.18733 -248.79104 -395.42751 0 813200 -395.42777 -395.42777 49.26915 -20.734222 68.068795 100.47288 -395.42777 0 813300 -395.42785 -395.42785 5.2547268 8.7059888 8.8784257 -1.8202342 -395.42785 0 813400 -395.42786 -395.42786 0.90511446 0.86227115 1.6499976 0.2030746 -395.42786 0 813500 -395.42786 -395.42786 1.0707144 1.6804601 -0.16340848 1.6950914 -395.42786 0 813600 -395.42786 -395.42786 0.14971399 0.38088702 0.16223044 -0.093975489 -395.42786 0 813666 -395.42786 -395.42786 0.0092717413 -0.05211284 -0.0021345808 0.082062644 -395.42786 0 Loop time of 0.574478 on 1 procs for 488 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.427512882 -395.427857689 -395.427857689 Force two-norm initial, final = 0.455344 8.5389e-05 Force max component initial, final = 0.384312 7.18091e-05 Final line search alpha, max atom move = 1 7.18091e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47595 | 0.47595 | 0.47595 | 0.0 | 82.85 Neigh | 0.029833 | 0.029833 | 0.029833 | 0.0 | 5.19 Comm | 0.017326 | 0.017326 | 0.017326 | 0.0 | 3.02 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.09 Other | | 0.05073 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813666 -395.49265 -395.49265 43.022803 423.76998 153.47313 -448.1747 -395.49265 0 813700 -395.49361 -395.49361 14.544539 29.829145 -1.5172854 15.321757 -395.49361 0 813800 -395.4937 -395.4937 -0.15336137 2.7556686 -6.0742599 2.8585072 -395.4937 0 813900 -395.49371 -395.49371 -0.144568 -0.20364271 0.45468691 -0.68474819 -395.49371 0 814000 -395.49371 -395.49371 0.0010500238 0.00036592246 0.0018606775 0.00092347138 -395.49371 0 814100 -395.49371 -395.49371 1.2396295e-07 2.3264839e-07 -2.8576826e-08 1.6781729e-07 -395.49371 0 814200 -395.49371 -395.49371 4.3028923e-08 1.5801246e-08 5.408315e-08 5.9202374e-08 -395.49371 0 814209 -395.49371 -395.49371 -6.1221374e-09 -3.4289562e-08 2.2469036e-10 1.569846e-08 -395.49371 0 Loop time of 0.632335 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.492646429 -395.49370537 -395.49370537 Force two-norm initial, final = 0.561227 3.4302e-11 Force max component initial, final = 0.392083 2.99878e-11 Final line search alpha, max atom move = 1 2.99878e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54076 | 0.54076 | 0.54076 | 0.0 | 85.52 Neigh | 0.013782 | 0.013782 | 0.013782 | 0.0 | 2.18 Comm | 0.018431 | 0.018431 | 0.018431 | 0.0 | 2.91 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.09 Other | | 0.05865 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 814209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814209 -395.58217 -395.58217 -84.248622 253.5998 152.11557 -658.46123 -395.58217 0 814300 -395.58447 -395.58447 -0.53698236 6.3191347 1.5459752 -9.4760569 -395.58447 0 814400 -395.58448 -395.58448 0.5076787 1.1118007 0.14086114 0.27037429 -395.58448 0 814500 -395.58448 -395.58448 -0.15072715 -0.031762682 0.1298987 -0.55031747 -395.58448 0 814600 -395.58448 -395.58448 7.2357652e-06 -0.00053434299 -0.00051872222 0.0010747725 -395.58448 0 814640 -395.58448 -395.58448 -3.3242409e-05 -7.7952602e-05 -7.272166e-07 -2.1047408e-05 -395.58448 0 Loop time of 0.514426 on 1 procs for 431 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.582167583 -395.584477599 -395.584477599 Force two-norm initial, final = 0.643808 1.95555e-07 Force max component initial, final = 0.575988 6.81624e-08 Final line search alpha, max atom move = 1 6.81624e-08 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43084 | 0.43084 | 0.43084 | 0.0 | 83.75 Neigh | 0.021242 | 0.021242 | 0.021242 | 0.0 | 4.13 Comm | 0.015215 | 0.015215 | 0.015215 | 0.0 | 2.96 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.09 Other | | 0.04656 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 814640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814640 -395.69734 -395.69734 -166.41206 175.29713 115.41071 -789.94403 -395.69734 0 814700 -395.70066 -395.70066 -28.126559 -34.734908 -32.915984 -16.728785 -395.70066 0 814800 -395.70074 -395.70074 -2.8997256 -0.96102803 -3.9525917 -3.7855571 -395.70074 0 814900 -395.70074 -395.70074 1.4590108 5.6375627 -2.1999172 0.93938681 -395.70074 0 815000 -395.70074 -395.70074 -0.004640656 0.23541027 -0.076884006 -0.17244823 -395.70074 0 815100 -395.70074 -395.70074 -0.11208771 -0.15590725 -0.10900113 -0.071354751 -395.70074 0 815200 -395.70074 -395.70074 -0.061923564 -0.12397431 -0.037422837 -0.024373546 -395.70074 0 815300 -395.70074 -395.70074 -0.014230286 -0.014892666 -0.010772329 -0.017025864 -395.70074 0 815400 -395.70074 -395.70074 0.0012561732 0.0067284252 0.00075763573 -0.0037175413 -395.70074 0 815500 -395.70074 -395.70074 3.505409e-07 4.9691941e-08 8.2754681e-07 1.7438393e-07 -395.70074 0 815590 -395.70074 -395.70074 1.0024355e-08 1.1439364e-08 3.3662686e-09 1.5267433e-08 -395.70074 0 Loop time of 1.07614 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.697337639 -395.700739862 -395.700739862 Force two-norm initial, final = 0.734216 1.99759e-11 Force max component initial, final = 0.690831 1.33541e-11 Final line search alpha, max atom move = 1 1.33541e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91394 | 0.91394 | 0.91394 | 0.0 | 84.93 Neigh | 0.033426 | 0.033426 | 0.033426 | 0.0 | 3.11 Comm | 0.031353 | 0.031353 | 0.031353 | 0.0 | 2.91 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.09 Other | | 0.0962 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815590 -395.83501 -395.83501 -191.83076 193.31404 74.20356 -843.00988 -395.83501 0 815600 -395.83818 -395.83818 -102.6142 -466.31587 -112.72402 271.1973 -395.83818 0 815700 -395.839 -395.839 -0.51785826 -3.0373433 -1.5675779 3.0513464 -395.839 0 815800 -395.83902 -395.83902 5.9200711 7.8343567 3.1128508 6.8130059 -395.83902 0 815900 -395.83902 -395.83902 0.093459643 0.06241633 0.29089834 -0.072935741 -395.83902 0 816000 -395.83902 -395.83902 0.00010555283 -0.0042464879 0.00059211097 0.0039710354 -395.83902 0 816100 -395.83902 -395.83902 -6.6295769e-07 -6.2280037e-07 -6.169917e-07 -7.49081e-07 -395.83902 0 816200 -395.83902 -395.83902 1.3183521e-09 9.5778411e-10 1.0662037e-09 1.9310685e-09 -395.83902 0 816248 -395.83902 -395.83902 4.4543764e-09 -2.9726017e-10 1.5410322e-09 1.2119357e-08 -395.83902 0 Loop time of 0.776954 on 1 procs for 658 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.835012483 -395.839016502 -395.839016502 Force two-norm initial, final = 0.78437 1.08693e-11 Force max component initial, final = 0.737013 1.05972e-11 Final line search alpha, max atom move = 1 1.05972e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64498 | 0.64498 | 0.64498 | 0.0 | 83.01 Neigh | 0.039265 | 0.039265 | 0.039265 | 0.0 | 5.05 Comm | 0.023179 | 0.023179 | 0.023179 | 0.0 | 2.98 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.10 Other | | 0.06861 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816248 -395.98856 -395.98856 -185.62242 256.05754 41.752931 -854.67772 -395.98856 0 816300 -395.99277 -395.99277 13.848706 -16.832812 29.727693 28.651237 -395.99277 0 816400 -395.99287 -395.99287 2.1007221 3.7679084 -0.64464964 3.1789076 -395.99287 0 816500 -395.99287 -395.99287 0.62688775 0.57730992 1.6508465 -0.34749316 -395.99287 0 816600 -395.99287 -395.99287 0.093491376 -0.26582918 0.032116846 0.51418646 -395.99287 0 816700 -395.99287 -395.99287 0.11164973 0.13566883 0.10857024 0.09071013 -395.99287 0 816752 -395.99287 -395.99287 0.00054066021 -0.0030774966 0.014131738 -0.0094322609 -395.99287 0 Loop time of 0.603212 on 1 procs for 504 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 = -395.988555742 -395.992870568 -395.992870568 Force two-norm initial, final = 0.810903 1.89114e-05 Force max component initial, final = 0.746997 1.23489e-05 Final line search alpha, max atom move = 1 1.23489e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50122 | 0.50122 | 0.50122 | 0.0 | 83.09 Neigh | 0.02922 | 0.02922 | 0.02922 | 0.0 | 4.84 Comm | 0.018037 | 0.018037 | 0.018037 | 0.0 | 2.99 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.09 Other | | 0.05408 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 59 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 : 816752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816752 -396.15001 -396.15001 -175.71779 320.82611 21.149375 -869.12887 -396.15001 0 816800 -396.15449 -396.15449 15.767487 18.253279 15.639446 13.409737 -396.15449 0 816900 -396.15462 -396.15462 1.2525266 -0.64965082 0.016983257 4.3902473 -396.15462 0 817000 -396.15462 -396.15462 0.114414 0.067539139 0.0039769271 0.27172593 -396.15462 0 817100 -396.15462 -396.15462 0.050417583 0.091115405 -0.058318846 0.11845619 -396.15462 0 817129 -396.15462 -396.15462 0.0026680383 0.0061155929 0.0062842485 -0.0043957264 -396.15462 0 Loop time of 0.453748 on 1 procs for 377 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.15001275 -396.154621569 -396.154621569 Force two-norm initial, final = 0.843059 1.88955e-05 Force max component initial, final = 0.759439 5.4905e-06 Final line search alpha, max atom move = 1 5.4905e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37321 | 0.37321 | 0.37321 | 0.0 | 82.25 Neigh | 0.026559 | 0.026559 | 0.026559 | 0.0 | 5.85 Comm | 0.013615 | 0.013615 | 0.013615 | 0.0 | 3.00 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.09 Other | | 0.03984 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817129 -396.3117 -396.3117 -184.93639 345.88223 32.894674 -933.58607 -396.3117 0 817200 -396.31669 -396.31669 28.226386 82.844973 -11.492884 13.32707 -396.31669 0 817300 -396.31685 -396.31685 1.2825639 -3.3129625 4.6322461 2.5284082 -396.31685 0 817400 -396.31686 -396.31686 0.85149081 -1.65564 2.0974857 2.1126267 -396.31686 0 817500 -396.31686 -396.31686 0.43238965 0.38308043 0.50233009 0.41175842 -396.31686 0 817600 -396.31686 -396.31686 0.022735266 0.0030560938 0.016628312 0.048521393 -396.31686 0 817700 -396.31686 -396.31686 0.00052449501 0.0015786389 0.0010697857 -0.0010749396 -396.31686 0 817800 -396.31686 -396.31686 3.2809187e-06 -1.0300065e-06 1.0245473e-05 6.2728977e-07 -396.31686 0 817900 -396.31686 -396.31686 6.2899734e-08 -2.8797319e-08 1.2963282e-07 8.7863703e-08 -396.31686 0 818000 -396.31686 -396.31686 1.2080189e-09 -1.7699682e-08 9.0308216e-10 2.0420656e-08 -396.31686 0 818022 -396.31686 -396.31686 -6.8729687e-09 -6.2490864e-09 -8.6683438e-09 -5.701476e-09 -396.31686 0 Loop time of 1.00222 on 1 procs for 893 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 = -396.311704408 -396.316856836 -396.316856836 Force two-norm initial, final = 0.904443 1.13856e-11 Force max component initial, final = 0.815588 7.57183e-12 Final line search alpha, max atom move = 1 7.57183e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83873 | 0.83873 | 0.83873 | 0.0 | 83.69 Neigh | 0.044562 | 0.044562 | 0.044562 | 0.0 | 4.45 Comm | 0.029536 | 0.029536 | 0.029536 | 0.0 | 2.95 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.09 Other | | 0.0883 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 89 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818022 -396.46801 -396.46801 -247.96199 274.48556 59.485857 -1077.8574 -396.46801 0 818100 -396.47402 -396.47402 2.0477161 4.5776971 -25.35947 26.924921 -396.47402 0 818200 -396.47417 -396.47417 0.14864773 5.053203 -4.5998681 -0.0073917051 -396.47417 0 818300 -396.47417 -396.47417 -1.0595143 -1.0733368 -0.92398808 -1.1812179 -396.47417 0 818400 -396.47418 -396.47418 0.3134451 0.47780197 0.15617388 0.30635945 -396.47418 0 818500 -396.47418 -396.47418 0.051053262 0.095140809 -0.014852957 0.072871934 -396.47418 0 818600 -396.47418 -396.47418 0.033804369 0.032877623 -0.024656305 0.093191788 -396.47418 0 818700 -396.47418 -396.47418 0.014602478 0.025848167 -0.024104601 0.042063869 -396.47418 0 818800 -396.47418 -396.47418 -2.8755338e-05 -0.0012596573 0.0013450366 -0.00017164528 -396.47418 0 818900 -396.47418 -396.47418 5.8093285e-07 5.1192311e-07 5.635448e-07 6.6733063e-07 -396.47418 0 819000 -396.47418 -396.47418 -1.1551037e-08 -8.3655187e-09 -1.661311e-08 -9.6744826e-09 -396.47418 0 819048 -396.47418 -396.47418 3.2091831e-10 -1.1632094e-09 -4.2504571e-10 2.55101e-09 -396.47418 0 Loop time of 1.17483 on 1 procs for 1026 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 = -396.468013526 -396.474175725 -396.474175725 Force two-norm initial, final = 1.00689 4.2341e-12 Force max component initial, final = 0.941428 2.22881e-12 Final line search alpha, max atom move = 1 2.22881e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97426 | 0.97426 | 0.97426 | 0.0 | 82.93 Neigh | 0.060757 | 0.060757 | 0.060757 | 0.0 | 5.17 Comm | 0.035053 | 0.035053 | 0.035053 | 0.0 | 2.98 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.09 Other | | 0.1035 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819048 -396.61589 -396.61589 -334.52309 73.505106 74.627982 -1151.7024 -396.61589 0 819100 -396.62157 -396.62157 -10.610089 -14.882122 8.6504915 -25.598638 -396.62157 0 819200 -396.6217 -396.6217 3.497678 -2.3455476 5.0131494 7.8254323 -396.6217 0 819300 -396.6217 -396.6217 0.65812775 -2.5436133 -0.15139845 4.669395 -396.6217 0 819400 -396.6217 -396.6217 5.2947372 2.7521259 6.8778431 6.2542424 -396.6217 0 819500 -396.6217 -396.6217 0.015293103 -0.032396031 0.044676343 0.033598996 -396.6217 0 819600 -396.6217 -396.6217 5.056202e-05 9.413835e-05 -0.00027435117 0.00033189889 -396.6217 0 819700 -396.6217 -396.6217 1.3829107e-07 2.39468e-08 -2.9585538e-07 6.8678178e-07 -396.6217 0 819800 -396.6217 -396.6217 2.0223083e-07 2.8056643e-07 1.1280467e-07 2.133214e-07 -396.6217 0 819900 -396.6217 -396.6217 -6.64435e-09 -6.7521897e-09 -9.8191278e-09 -3.3617326e-09 -396.6217 0 819910 -396.6217 -396.6217 6.6948261e-10 5.5296331e-09 5.1505502e-09 -8.6717355e-09 -396.6217 0 Loop time of 0.961503 on 1 procs for 862 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.615886154 -396.621700839 -396.621700839 Force two-norm initial, final = 1.04156 1.05181e-11 Force max component initial, final = 1.00567 7.57433e-12 Final line search alpha, max atom move = 1 7.57433e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80438 | 0.80438 | 0.80438 | 0.0 | 83.66 Neigh | 0.043385 | 0.043385 | 0.043385 | 0.0 | 4.51 Comm | 0.028524 | 0.028524 | 0.028524 | 0.0 | 2.97 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.10 Other | | 0.0841 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819910 -396.74654 -396.74654 -343.24978 -185.20633 113.83682 -958.37985 -396.74654 0 820000 -396.74973 -396.74973 7.2008955 14.641727 0.28553166 6.6754277 -396.74973 0 820100 -396.74975 -396.74975 1.0362949 -3.1435034 7.7128336 -1.4604453 -396.74975 0 820200 -396.74975 -396.74975 0.044203552 0.12821979 -0.0051461914 0.0095370591 -396.74975 0 820300 -396.74975 -396.74975 -3.8292396e-05 -0.00059175627 -0.00046497913 0.00094185821 -396.74975 0 820312 -396.74975 -396.74975 4.1554436e-05 0.0017996296 -0.0017921163 0.00011715008 -396.74975 0 Loop time of 0.487866 on 1 procs for 402 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.746542116 -396.749749813 -396.749749813 Force two-norm initial, final = 0.879665 2.23184e-06 Force max component initial, final = 0.836628 1.5706e-06 Final line search alpha, max atom move = 1 1.5706e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39082 | 0.39082 | 0.39082 | 0.0 | 80.11 Neigh | 0.03971 | 0.03971 | 0.03971 | 0.0 | 8.14 Comm | 0.015317 | 0.015317 | 0.015317 | 0.0 | 3.14 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.09 Other | | 0.0415 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820312 -396.8478 -396.8478 -291.09043 -412.26079 186.34808 -647.35858 -396.8478 0 820400 -396.84902 -396.84902 -2.0335536 1.8471733 -7.0384896 -0.90934443 -396.84902 0 820500 -396.84903 -396.84903 -1.1971878 -0.44843238 -1.549494 -1.593637 -396.84903 0 820600 -396.84903 -396.84903 -0.1107805 -0.080530358 -0.23295018 -0.018860963 -396.84903 0 820700 -396.84903 -396.84903 -0.64613945 -0.663001 -0.48574765 -0.78966971 -396.84903 0 820800 -396.84903 -396.84903 -0.0064897405 -0.0029837323 0.01563558 -0.032121069 -396.84903 0 820900 -396.84903 -396.84903 -6.1339573e-05 -0.0010404879 0.00038482815 0.00047164104 -396.84903 0 821000 -396.84903 -396.84903 -6.733156e-07 -8.5035837e-06 1.2752365e-05 -6.2687283e-06 -396.84903 0 821100 -396.84903 -396.84903 -3.1666266e-08 -1.69262e-07 8.2895395e-08 -8.6321947e-09 -396.84903 0 821200 -396.84903 -396.84903 6.7039426e-09 2.5131777e-08 1.6187875e-09 -6.6387365e-09 -396.84903 0 821241 -396.84903 -396.84903 8.9160711e-10 1.4394254e-09 1.7256194e-09 -4.9022343e-10 -396.84903 0 Loop time of 1.06608 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.847800125 -396.849026731 -396.849026731 Force two-norm initial, final = 0.698516 3.10716e-12 Force max component initial, final = 0.564987 1.50539e-12 Final line search alpha, max atom move = 1 1.50539e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9175 | 0.9175 | 0.9175 | 0.0 | 86.06 Neigh | 0.0182 | 0.0182 | 0.0182 | 0.0 | 1.71 Comm | 0.030707 | 0.030707 | 0.030707 | 0.0 | 2.88 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.10 Other | | 0.09841 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 821241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821241 -396.91602 -396.91602 -221.74164 -548.83187 258.40276 -374.79582 -396.91602 0 821300 -396.91644 -396.91644 -11.172128 -35.980553 20.109161 -17.644991 -396.91644 0 821400 -396.91645 -396.91645 -0.10808963 -1.9382427 0.1967378 1.417236 -396.91645 0 821500 -396.91645 -396.91645 -0.10432615 1.0812468 -0.15321065 -1.2410147 -396.91645 0 821600 -396.91645 -396.91645 0.07212197 0.026880914 0.066342663 0.12314233 -396.91645 0 821700 -396.91645 -396.91645 0.085380142 0.13844399 0.087755881 0.029940558 -396.91645 0 821716 -396.91645 -396.91645 -0.00095617367 0.0025267135 -0.0056308238 0.00023558926 -396.91645 0 Loop time of 0.54304 on 1 procs for 475 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 = -396.916015128 -396.916454442 -396.916454442 Force two-norm initial, final = 0.624336 7.52083e-06 Force max component initial, final = 0.478906 4.91117e-06 Final line search alpha, max atom move = 1 4.91117e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45576 | 0.45576 | 0.45576 | 0.0 | 83.93 Neigh | 0.022538 | 0.022538 | 0.022538 | 0.0 | 4.15 Comm | 0.01603 | 0.01603 | 0.01603 | 0.0 | 2.95 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.09 Other | | 0.04809 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 821716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821716 -396.95423 -396.95423 -140.53661 -576.14036 321.32901 -166.79848 -396.95423 0 821800 -396.95443 -396.95443 -1.4631634 -5.2498052 0.54990925 0.31040587 -396.95443 0 821900 -396.95443 -396.95443 -2.022867 -0.41053469 -2.8977525 -2.7603137 -396.95443 0 822000 -396.95443 -396.95443 -1.8614037 -2.894327 -0.17837764 -2.5115065 -396.95443 0 822100 -396.95443 -396.95443 -0.49976266 0.95443667 -0.68825677 -1.7654679 -396.95443 0 822200 -396.95443 -396.95443 0.0056638454 -0.014186534 0.005946848 0.025231222 -396.95443 0 822300 -396.95443 -396.95443 -1.4045949e-08 1.0587041e-07 4.544907e-06 -4.6929153e-06 -396.95443 0 822400 -396.95443 -396.95443 -1.040877e-06 -9.4411403e-07 -1.0090217e-06 -1.1694952e-06 -396.95443 0 822435 -396.95443 -396.95443 -4.4403763e-08 -3.7957351e-08 -5.2098794e-08 -4.3155143e-08 -396.95443 0 Loop time of 0.765263 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.954229813 -396.954434397 -396.954434397 Force two-norm initial, final = 0.593964 8.72501e-11 Force max component initial, final = 0.502659 4.54347e-11 Final line search alpha, max atom move = 1 4.54347e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.667 | 0.667 | 0.667 | 0.0 | 87.16 Neigh | 0.0063934 | 0.0063934 | 0.0063934 | 0.0 | 0.84 Comm | 0.02133 | 0.02133 | 0.02133 | 0.0 | 2.79 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.10 Other | | 0.06962 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 822435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822435 -396.9663 -396.9663 -44.251379 -491.37796 387.46545 -28.841633 -396.9663 0 822500 -396.96644 -396.96644 2.4751706 3.4517376 1.7476637 2.2261104 -396.96644 0 822600 -396.96644 -396.96644 -0.93493342 0.36823947 -1.3679334 -1.8051063 -396.96644 0 822700 -396.96644 -396.96644 0.28370674 0.2996477 0.036707514 0.51476499 -396.96644 0 822800 -396.96644 -396.96644 0.0050632322 -0.1523139 0.092926149 0.074577453 -396.96644 0 822900 -396.96644 -396.96644 0.0013345972 0.021408522 -0.0012427481 -0.016161983 -396.96644 0 823000 -396.96644 -396.96644 -1.6675287e-07 -4.1072159e-05 -7.6951e-06 4.8267001e-05 -396.96644 0 823100 -396.96644 -396.96644 5.2681816e-08 -3.205372e-07 7.7192919e-07 -2.9334655e-07 -396.96644 0 823109 -396.96644 -396.96644 -1.5062978e-08 6.9733036e-07 -1.2075934e-06 4.6507414e-07 -396.96644 0 Loop time of 0.709434 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.966295591 -396.966439124 -396.966439124 Force two-norm initial, final = 0.546559 1.32057e-09 Force max component initial, final = 0.428665 1.05309e-09 Final line search alpha, max atom move = 1 1.05309e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62088 | 0.62088 | 0.62088 | 0.0 | 87.52 Neigh | 0.0018771 | 0.0018771 | 0.0018771 | 0.0 | 0.26 Comm | 0.01997 | 0.01997 | 0.01997 | 0.0 | 2.81 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.10 Other | | 0.06582 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 823109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823109 -396.95404 -396.95404 45.050777 -356.73284 452.72829 39.156877 -396.95404 0 823200 -396.95416 -396.95416 -0.48276176 -0.34658289 -0.27074504 -0.83095735 -396.95416 0 823300 -396.95416 -396.95416 0.11555789 0.36838759 0.18668948 -0.2084034 -396.95416 0 823400 -396.95416 -396.95416 0.012579355 0.0095301382 0.017566848 0.010641079 -396.95416 0 823500 -396.95416 -396.95416 0.00099077169 0.00048078169 0.0014547677 0.0010367656 -396.95416 0 823600 -396.95416 -396.95416 2.4029964e-07 2.9409103e-07 1.9944253e-07 2.2736536e-07 -396.95416 0 823656 -396.95416 -396.95416 1.8785081e-09 -1.4478194e-09 5.8917272e-09 1.1916166e-09 -396.95416 0 Loop time of 0.578633 on 1 procs for 547 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 = -396.954037429 -396.954156797 -396.954156797 Force two-norm initial, final = 0.504018 9.42678e-12 Force max component initial, final = 0.394936 5.13809e-12 Final line search alpha, max atom move = 1 5.13809e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50694 | 0.50694 | 0.50694 | 0.0 | 87.61 Neigh | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.22 Comm | 0.016144 | 0.016144 | 0.016144 | 0.0 | 2.79 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.10 Other | | 0.05362 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 823656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823656 -396.91845 -396.91845 133.93905 -215.1922 501.05649 115.95286 -396.91845 0 823700 -396.91857 -396.91857 3.451983 1.9416144 4.8473686 3.566966 -396.91857 0 823800 -396.91857 -396.91857 0.0054570911 0.22402643 -0.3832103 0.17555514 -396.91857 0 823900 -396.91857 -396.91857 0.063021848 0.046187668 0.092535422 0.050342453 -396.91857 0 824000 -396.91857 -396.91857 0.26144687 0.1514974 0.337978 0.29486522 -396.91857 0 824100 -396.91857 -396.91857 8.2821959e-05 -0.00046040231 -0.00042459478 0.001133463 -396.91857 0 824200 -396.91857 -396.91857 2.344304e-06 3.7347511e-06 -7.9406362e-07 4.0922245e-06 -396.91857 0 824300 -396.91857 -396.91857 -4.6090106e-08 -5.1533804e-07 -1.2908475e-07 5.0615248e-07 -396.91857 0 824393 -396.91857 -396.91857 -3.4533886e-08 -7.4470123e-08 -4.5756568e-08 1.6625033e-08 -396.91857 0 Loop time of 0.813442 on 1 procs for 737 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.918449439 -396.918570935 -396.918570935 Force two-norm initial, final = 0.486554 7.97902e-11 Force max component initial, final = 0.437109 6.49878e-11 Final line search alpha, max atom move = 1 6.49878e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70672 | 0.70672 | 0.70672 | 0.0 | 86.88 Neigh | 0.0075331 | 0.0075331 | 0.0075331 | 0.0 | 0.93 Comm | 0.022965 | 0.022965 | 0.022965 | 0.0 | 2.82 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.10 Other | | 0.07528 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824393 -396.86415 -396.86415 258.24303 -53.728477 513.20702 315.25055 -396.86415 0 824400 -396.86441 -396.86441 4.91643 -14.86988 52.908363 -23.289192 -396.86441 0 824500 -396.86453 -396.86453 2.37381 4.4835629 1.2365619 1.4013052 -396.86453 0 824600 -396.86453 -396.86453 2.1366564 3.9364722 -0.78705467 3.2605515 -396.86453 0 824700 -396.86453 -396.86453 0.79064612 0.1762441 1.2612905 0.93440379 -396.86453 0 824800 -396.86453 -396.86453 -2.2964558 -1.0780557 -3.3385979 -2.4727139 -396.86453 0 824900 -396.86453 -396.86453 -0.094810272 -0.069443382 -0.12110741 -0.093880023 -396.86453 0 825000 -396.86453 -396.86453 -0.11556703 -0.28571515 0.200046 -0.26103193 -396.86453 0 825100 -396.86453 -396.86453 -0.0032236062 -0.10809872 0.093084309 0.0053435901 -396.86453 0 825200 -396.86453 -396.86453 -2.9104892e-05 2.9307574e-05 -7.301169e-05 -4.361056e-05 -396.86453 0 825300 -396.86453 -396.86453 2.6710822e-07 5.8702422e-07 1.1622574e-06 -9.4795699e-07 -396.86453 0 825396 -396.86453 -396.86453 -5.4990996e-09 -1.5341628e-09 -8.6356361e-09 -6.3275e-09 -396.86453 0 Loop time of 1.11999 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 = -396.864150814 -396.864533211 -396.864533211 Force two-norm initial, final = 0.530268 9.83835e-12 Force max component initial, final = 0.447751 7.53373e-12 Final line search alpha, max atom move = 1 7.53373e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96177 | 0.96177 | 0.96177 | 0.0 | 85.87 Neigh | 0.022775 | 0.022775 | 0.022775 | 0.0 | 2.03 Comm | 0.03232 | 0.03232 | 0.03232 | 0.0 | 2.89 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.10 Other | | 0.1018 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825396 -396.80346 -396.80346 372.51424 63.970014 471.18852 582.38418 -396.80346 0 825400 -396.80371 -396.80371 -175.53443 -355.99145 -472.01628 301.40442 -396.80371 0 825500 -396.80499 -396.80499 1.5579025 -4.9425934 -7.7210713 17.337372 -396.80499 0 825600 -396.805 -396.805 0.34177345 0.43427559 0.43297727 0.15806749 -396.805 0 825700 -396.805 -396.805 0.076301602 0.057721632 0.11060671 0.060576465 -396.805 0 825800 -396.805 -396.805 -2.9265679e-05 -0.0016174105 0.0016875342 -0.00015792074 -396.805 0 825900 -396.805 -396.805 3.3788948e-08 5.3976096e-08 2.1916418e-08 2.5474331e-08 -396.805 0 825915 -396.805 -396.805 5.570625e-08 3.64463e-08 7.808118e-08 5.259127e-08 -396.805 0 Loop time of 0.599546 on 1 procs for 519 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 = -396.803462327 -396.805002474 -396.805002474 Force two-norm initial, final = 0.667794 9.81601e-11 Force max component initial, final = 0.508201 6.81467e-11 Final line search alpha, max atom move = 1 6.81467e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49112 | 0.49112 | 0.49112 | 0.0 | 81.92 Neigh | 0.037293 | 0.037293 | 0.037293 | 0.0 | 6.22 Comm | 0.018388 | 0.018388 | 0.018388 | 0.0 | 3.07 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.09 Other | | 0.05207 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825915 -396.74878 -396.74878 251.34853 -167.08656 370.44822 550.68392 -396.74878 0 826000 -396.75022 -396.75022 -22.637924 -39.834902 -37.615724 9.536855 -396.75022 0 826100 -396.75023 -396.75023 0.5622634 2.9929763 -1.003984 -0.30220207 -396.75023 0 826200 -396.75023 -396.75023 2.1916133 1.0434472 2.5150156 3.0163773 -396.75023 0 826300 -396.75023 -396.75023 0.019350672 0.023511203 0.087231617 -0.052690805 -396.75023 0 826400 -396.75023 -396.75023 -0.0050510436 0.014824661 0.010461999 -0.040439791 -396.75023 0 826500 -396.75023 -396.75023 -0.00044209721 0.00017132491 0.00011120542 -0.0016088219 -396.75023 0 826600 -396.75023 -396.75023 -1.1058906e-06 -2.3350506e-07 -4.6184806e-09 -3.0795482e-06 -396.75023 0 826681 -396.75023 -396.75023 -7.3355059e-08 -1.9046799e-07 -2.7554921e-08 -2.0422682e-09 -396.75023 0 Loop time of 0.865518 on 1 procs for 766 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.748777981 -396.750230267 -396.750230267 Force two-norm initial, final = 0.609162 1.77888e-10 Force max component initial, final = 0.480682 1.66323e-10 Final line search alpha, max atom move = 1 1.66323e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72088 | 0.72088 | 0.72088 | 0.0 | 83.29 Neigh | 0.040527 | 0.040527 | 0.040527 | 0.0 | 4.68 Comm | 0.025746 | 0.025746 | 0.025746 | 0.0 | 2.97 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.10 Other | | 0.07732 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826681 -396.70058 -396.70058 87.598477 -395.42026 262.31383 395.90187 -396.70058 0 826700 -396.70124 -396.70124 -28.612365 -16.59831 9.2316203 -78.470404 -396.70124 0 826800 -396.70135 -396.70135 0.0091241326 0.064879026 0.1779443 -0.21545093 -396.70135 0 826900 -396.70135 -396.70135 0.554553 0.82954106 -0.5776005 1.4117184 -396.70135 0 826988 -396.70135 -396.70135 0.04088582 0.049509718 0.041007456 0.032140286 -396.70135 0 Loop time of 0.379196 on 1 procs for 307 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 = -396.700579018 -396.701350605 -396.701350605 Force two-norm initial, final = 0.545454 7.24966e-05 Force max component initial, final = 0.345651 4.32422e-05 Final line search alpha, max atom move = 1 4.32422e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30806 | 0.30806 | 0.30806 | 0.0 | 81.24 Neigh | 0.025749 | 0.025749 | 0.025749 | 0.0 | 6.79 Comm | 0.011697 | 0.011697 | 0.011697 | 0.0 | 3.08 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.09 Other | | 0.03327 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826988 -396.66204 -396.66204 23.250646 -368.24388 165.1103 272.88551 -396.66204 0 827000 -396.66233 -396.66233 67.305494 57.269597 18.358672 126.28821 -396.66233 0 827100 -396.66241 -396.66241 -5.0049754 2.7988247 -3.3376399 -14.476111 -396.66241 0 827200 -396.66241 -396.66241 -0.20571963 -0.38807341 -0.13402403 -0.095061427 -396.66241 0 827300 -396.66241 -396.66241 -0.060615494 -0.02047878 -0.071944702 -0.089423 -396.66241 0 827400 -396.66241 -396.66241 -2.4665732e-06 0.00063315239 -0.00076961076 0.00012905866 -396.66241 0 827500 -396.66241 -396.66241 8.7594689e-08 1.4692719e-07 9.6405681e-08 1.9451195e-08 -396.66241 0 827600 -396.66241 -396.66241 7.9151894e-09 -2.5454814e-09 1.3419352e-08 1.2871698e-08 -396.66241 0 827603 -396.66241 -396.66241 -4.2261606e-09 -1.4739837e-09 -1.0700111e-08 -5.0438742e-10 -396.66241 0 Loop time of 0.718832 on 1 procs for 615 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 = -396.662037065 -396.662409824 -396.662409824 Force two-norm initial, final = 0.428503 1.02061e-11 Force max component initial, final = 0.321536 9.34239e-12 Final line search alpha, max atom move = 1 9.34239e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59483 | 0.59483 | 0.59483 | 0.0 | 82.75 Neigh | 0.037016 | 0.037016 | 0.037016 | 0.0 | 5.15 Comm | 0.021672 | 0.021672 | 0.021672 | 0.0 | 3.01 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.09 Other | | 0.06448 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 68 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 : 827603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827603 -396.63895 -396.63895 -3.0406818 -221.20681 64.476039 147.60873 -396.63895 0 827700 -396.63905 -396.63905 0.28804416 0.59291716 0.36936933 -0.098154014 -396.63905 0 827800 -396.63906 -396.63906 -0.0020129231 -0.27362221 -0.15816358 0.42574702 -396.63906 0 827900 -396.63906 -396.63906 -0.038288042 0.043355106 -0.81572958 0.65751035 -396.63906 0 828000 -396.63906 -396.63906 0.35834039 0.43592712 0.25202543 0.38706862 -396.63906 0 828100 -396.63906 -396.63906 -0.0013000159 -0.0012799029 -0.00099589577 -0.0016242489 -396.63906 0 828200 -396.63906 -396.63906 0.00010760963 0.00011571115 0.00010829684 9.8820899e-05 -396.63906 0 828300 -396.63906 -396.63906 -3.2877327e-06 -8.8872009e-06 -7.534292e-06 6.5582949e-06 -396.63906 0 828352 -396.63906 -396.63906 -1.5125403e-07 -5.8373245e-07 3.4564916e-07 -2.1567878e-07 -396.63906 0 Loop time of 0.801313 on 1 procs for 749 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.638947071 -396.639055499 -396.639055499 Force two-norm initial, final = 0.240301 6.5194e-10 Force max component initial, final = 0.193158 5.09795e-10 Final line search alpha, max atom move = 1 5.09795e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69045 | 0.69045 | 0.69045 | 0.0 | 86.16 Neigh | 0.013264 | 0.013264 | 0.013264 | 0.0 | 1.66 Comm | 0.023069 | 0.023069 | 0.023069 | 0.0 | 2.88 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.10 Other | | 0.07356 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828352 -396.63483 -396.63483 -23.680259 -35.412315 -41.315073 5.6866116 -396.63483 0 828400 -396.63484 -396.63484 -1.1875883 3.1678026 -2.2302593 -4.5003082 -396.63484 0 828500 -396.63484 -396.63484 -0.23525098 2.3014894 -1.344752 -1.6624903 -396.63484 0 828600 -396.63484 -396.63484 0.53041849 0.79267697 0.53684879 0.26172971 -396.63484 0 828700 -396.63484 -396.63484 -0.26230931 0.94275303 -0.67797275 -1.0517082 -396.63484 0 828800 -396.63484 -396.63484 0.0044099088 0.0022454362 0.0045212282 0.0064630619 -396.63484 0 828900 -396.63484 -396.63484 0.0006490076 0.00085501681 0.00063969513 0.00045231087 -396.63484 0 829000 -396.63484 -396.63484 3.4340639e-07 2.8128993e-07 4.4764271e-07 3.0128652e-07 -396.63484 0 829100 -396.63484 -396.63484 -5.5211253e-08 -1.2262784e-07 9.0513377e-08 -1.335193e-07 -396.63484 0 829103 -396.63484 -396.63484 9.1465513e-10 4.4535231e-09 3.4970605e-10 -2.0592638e-09 -396.63484 0 Loop time of 0.829698 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.634825124 -396.634842177 -396.634842177 Force two-norm initial, final = 0.049211 1.98169e-11 Force max component initial, final = 0.0360771 5.28105e-12 Final line search alpha, max atom move = 1 5.28105e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72147 | 0.72147 | 0.72147 | 0.0 | 86.96 Neigh | 0.0054684 | 0.0054684 | 0.0054684 | 0.0 | 0.66 Comm | 0.023641 | 0.023641 | 0.023641 | 0.0 | 2.85 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.10 Other | | 0.07808 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829103 -396.64961 -396.64961 -51.773532 145.45896 -147.65395 -153.1256 -396.64961 0 829200 -396.64977 -396.64977 1.5087537 1.1975689 1.9565861 1.3721062 -396.64977 0 829300 -396.64978 -396.64978 2.486951 1.6316476 2.779176 3.0500295 -396.64978 0 829400 -396.64978 -396.64978 0.06359331 0.15225938 0.081212 -0.042691448 -396.64978 0 829500 -396.64978 -396.64978 0.11740228 0.12596665 0.12635369 0.099886493 -396.64978 0 829600 -396.64978 -396.64978 0.00026370944 -2.6450759e-05 -4.8741938e-05 0.00086632101 -396.64978 0 829700 -396.64978 -396.64978 2.9382546e-08 2.1843541e-07 1.7370041e-07 -3.0398818e-07 -396.64978 0 829800 -396.64978 -396.64978 2.5111201e-09 6.4732127e-09 -3.8506123e-09 4.9107599e-09 -396.64978 0 829846 -396.64978 -396.64978 3.6284342e-09 7.3068185e-09 3.2683486e-09 3.1013556e-10 -396.64978 0 Loop time of 0.807733 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 = -396.649614912 -396.64977595 -396.64977595 Force two-norm initial, final = 0.228053 8.49024e-12 Force max component initial, final = 0.133709 6.37927e-12 Final line search alpha, max atom move = 1 6.37927e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69752 | 0.69752 | 0.69752 | 0.0 | 86.35 Neigh | 0.011194 | 0.011194 | 0.011194 | 0.0 | 1.39 Comm | 0.023319 | 0.023319 | 0.023319 | 0.0 | 2.89 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.10 Other | | 0.07472 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 829846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829846 -396.68017 -396.68017 -104.99652 263.68407 -252.21378 -326.45985 -396.68017 0 829900 -396.68071 -396.68071 21.774897 -16.093222 64.858568 16.559345 -396.68071 0 830000 -396.68072 -396.68072 -2.2348304 0.15813678 -2.0665382 -4.7960896 -396.68072 0 830100 -396.68072 -396.68072 -0.031858821 2.636103 -0.50454045 -2.227139 -396.68072 0 830200 -396.68072 -396.68072 -6.8175254e-05 0.0026632823 -0.0012431622 -0.0016246458 -396.68072 0 830300 -396.68072 -396.68072 -0.00017638933 -0.00019406232 -0.00021115162 -0.00012395407 -396.68072 0 830400 -396.68072 -396.68072 -4.8066298e-08 -1.1441594e-07 1.4119536e-07 -1.7097831e-07 -396.68072 0 830401 -396.68072 -396.68072 2.1462527e-08 -5.849509e-07 1.2569118e-07 5.236473e-07 -396.68072 0 Loop time of 0.601886 on 1 procs for 555 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.680165659 -396.680721725 -396.680721725 Force two-norm initial, final = 0.432825 6.95804e-10 Force max component initial, final = 0.285048 5.10591e-10 Final line search alpha, max atom move = 1 5.10591e-10 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51178 | 0.51178 | 0.51178 | 0.0 | 85.03 Neigh | 0.017311 | 0.017311 | 0.017311 | 0.0 | 2.88 Comm | 0.017683 | 0.017683 | 0.017683 | 0.0 | 2.94 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.09 Other | | 0.05441 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 830401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830401 -396.72263 -396.72263 -226.51983 198.70372 -361.84895 -516.41425 -396.72263 0 830500 -396.72386 -396.72386 -2.9243207 -13.974705 2.7516402 2.4501028 -396.72386 0 830600 -396.72387 -396.72387 0.0019925206 0.0083428765 -0.013525177 0.011159862 -396.72387 0 830700 -396.72387 -396.72387 -0.0037342468 -0.019487583 0.009765175 -0.0014803327 -396.72387 0 830800 -396.72387 -396.72387 0.0062300387 0.0093292531 0.0028541445 0.0065067185 -396.72387 0 830863 -396.72387 -396.72387 -1.1017671e-05 -2.0591346e-05 5.7749274e-07 -1.303916e-05 -396.72387 0 Loop time of 0.542212 on 1 procs for 462 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.722628155 -396.72387295 -396.72387295 Force two-norm initial, final = 0.586715 2.14068e-08 Force max component initial, final = 0.450854 1.79702e-08 Final line search alpha, max atom move = 1 1.79702e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43989 | 0.43989 | 0.43989 | 0.0 | 81.13 Neigh | 0.036662 | 0.036662 | 0.036662 | 0.0 | 6.76 Comm | 0.017089 | 0.017089 | 0.017089 | 0.0 | 3.15 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.10 Other | | 0.04795 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830863 -396.77597 -396.77597 -398.34446 -43.742629 -477.74068 -673.55006 -396.77597 0 830900 -396.77768 -396.77768 -43.013951 -122.51012 7.244756 -13.776485 -396.77768 0 831000 -396.77792 -396.77792 -1.9630826 -1.9298165 0.15861257 -4.1180438 -396.77792 0 831100 -396.77792 -396.77792 0.31592016 1.832024 -0.43136318 -0.45290035 -396.77792 0 831200 -396.77792 -396.77792 0.12128481 -0.019399665 0.58152919 -0.19827509 -396.77792 0 831300 -396.77792 -396.77792 0.27020545 0.16296031 0.30733317 0.34032286 -396.77792 0 831400 -396.77792 -396.77792 -0.049792933 -0.061869417 -0.040950304 -0.046559078 -396.77792 0 831444 -396.77792 -396.77792 -0.00056199354 0.0050166516 -0.0093080361 0.0026054039 -396.77792 0 Loop time of 0.698651 on 1 procs for 581 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 = -396.775974487 -396.777920814 -396.777920814 Force two-norm initial, final = 0.735393 1.54004e-05 Force max component initial, final = 0.587918 8.12302e-06 Final line search alpha, max atom move = 1 8.12302e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56017 | 0.56017 | 0.56017 | 0.0 | 80.18 Neigh | 0.053483 | 0.053483 | 0.053483 | 0.0 | 7.66 Comm | 0.022074 | 0.022074 | 0.022074 | 0.0 | 3.16 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.10 Other | | 0.06212 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831444 -396.83442 -396.83442 -331.07753 37.137455 -556.60813 -473.76191 -396.83442 0 831500 -396.83521 -396.83521 4.2795005 -2.4311953 2.1912498 13.078447 -396.83521 0 831600 -396.83525 -396.83525 2.2092023 0.74646863 4.2645664 1.616572 -396.83525 0 831700 -396.83525 -396.83525 -0.03570195 -0.035494619 -0.051164479 -0.020446752 -396.83525 0 831800 -396.83525 -396.83525 -0.00054755369 -0.00057879919 -0.00059420724 -0.00046965465 -396.83525 0 831900 -396.83525 -396.83525 1.7676198e-07 -6.5039993e-07 8.3456792e-07 3.4611796e-07 -396.83525 0 832000 -396.83525 -396.83525 6.4346309e-10 -1.6196065e-09 6.6832244e-09 -3.1332286e-09 -396.83525 0 832031 -396.83525 -396.83525 -4.8352234e-09 -4.3215303e-09 -8.4015751e-09 -1.7825648e-09 -396.83525 0 Loop time of 0.654131 on 1 procs for 587 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.834419456 -396.835246172 -396.835246172 Force two-norm initial, final = 0.645247 1.0168e-11 Force max component initial, final = 0.485688 7.33127e-12 Final line search alpha, max atom move = 1 7.33127e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54635 | 0.54635 | 0.54635 | 0.0 | 83.52 Neigh | 0.027856 | 0.027856 | 0.027856 | 0.0 | 4.26 Comm | 0.019764 | 0.019764 | 0.019764 | 0.0 | 3.02 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.09 Other | | 0.05942 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832031 -396.87916 -396.87916 -161.23961 273.04939 -578.18296 -178.58527 -396.87916 0 832100 -396.87935 -396.87935 1.0259054 -5.0251801 7.415691 0.68720523 -396.87935 0 832200 -396.87935 -396.87935 0.713346 -1.1263896 1.2572127 2.0092149 -396.87935 0 832300 -396.87935 -396.87935 -1.3817959 -1.5722734 -2.4950797 -0.078034679 -396.87935 0 832400 -396.87935 -396.87935 0.3421059 0.12362568 1.0928389 -0.19014687 -396.87935 0 832500 -396.87935 -396.87935 0.0059501866 0.0042993056 -0.020613656 0.03416491 -396.87935 0 832600 -396.87935 -396.87935 0.00044210886 0.00083277317 0.00024957231 0.00024398111 -396.87935 0 832700 -396.87935 -396.87935 4.4467458e-05 7.8369479e-05 4.1094626e-05 1.3938269e-05 -396.87935 0 832800 -396.87935 -396.87935 1.130962e-07 2.3308669e-07 -1.2285424e-07 2.2905616e-07 -396.87935 0 832899 -396.87935 -396.87935 -1.3886253e-09 -3.3092184e-09 -4.001005e-09 3.1443475e-09 -396.87935 0 Loop time of 0.975974 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.879158593 -396.879352069 -396.879352069 Force two-norm initial, final = 0.57958 6.22503e-12 Force max component initial, final = 0.504399 3.49132e-12 Final line search alpha, max atom move = 1 3.49132e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84395 | 0.84395 | 0.84395 | 0.0 | 86.47 Neigh | 0.0087895 | 0.0087895 | 0.0087895 | 0.0 | 0.90 Comm | 0.028282 | 0.028282 | 0.028282 | 0.0 | 2.90 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.10 Other | | 0.09377 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 832899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832899 -396.90051 -396.90051 -63.003864 422.24341 -552.89427 -58.360737 -396.90051 0 832900 -396.90067 -396.90067 132.80619 169.85721 94.660283 133.90109 -396.90067 0 833000 -396.90069 -396.90069 -0.52717712 -0.53582822 -0.28027397 -0.76542918 -396.90069 0 833100 -396.90069 -396.90069 -0.45196842 -0.080167938 -0.50525337 -0.77048395 -396.90069 0 833200 -396.90069 -396.90069 -0.21963262 -0.25109833 -0.10116662 -0.30663289 -396.90069 0 833300 -396.90069 -396.90069 0.61473232 0.78675133 0.53672516 0.52072048 -396.90069 0 833400 -396.90069 -396.90069 -0.0029928089 -0.0031442388 0.0015964167 -0.0074306047 -396.90069 0 833500 -396.90069 -396.90069 7.8523332e-06 1.0167978e-05 1.1084254e-06 1.2280597e-05 -396.90069 0 833600 -396.90069 -396.90069 -2.0344722e-08 4.9931816e-08 -1.3995054e-08 -9.6970929e-08 -396.90069 0 833689 -396.90069 -396.90069 2.6779437e-08 2.5621445e-08 5.4572991e-09 4.9259567e-08 -396.90069 0 Loop time of 0.811189 on 1 procs for 790 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 = -396.900511661 -396.900686405 -396.900686405 Force two-norm initial, final = 0.609064 5.06907e-11 Force max component initial, final = 0.482285 4.29672e-11 Final line search alpha, max atom move = 1 4.29672e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7074 | 0.7074 | 0.7074 | 0.0 | 87.21 Neigh | 0.0021024 | 0.0021024 | 0.0021024 | 0.0 | 0.26 Comm | 0.023554 | 0.023554 | 0.023554 | 0.0 | 2.90 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.11 Other | | 0.07706 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 833689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833689 -396.89608 -396.89608 13.722461 535.55752 -500.20553 5.8153856 -396.89608 0 833700 -396.89627 -396.89627 4.6858435 24.597976 -3.3128849 -7.2275606 -396.89627 0 833800 -396.89627 -396.89627 -0.71727378 -0.83692274 -0.41442722 -0.90047139 -396.89627 0 833900 -396.89627 -396.89627 -0.18533385 -0.27097555 0.11093141 -0.3959574 -396.89627 0 834000 -396.89627 -396.89627 -0.11653744 0.065198612 -0.23738043 -0.1774305 -396.89627 0 834100 -396.89627 -396.89627 0.002423157 0.0020621514 0.0079983902 -0.0027910706 -396.89627 0 834200 -396.89627 -396.89627 6.8453083e-07 2.4297854e-07 1.2844365e-06 5.2617742e-07 -396.89627 0 834300 -396.89627 -396.89627 8.6330561e-09 5.4881016e-09 5.8641027e-08 -3.8229961e-08 -396.89627 0 834368 -396.89627 -396.89627 -2.7062729e-08 -5.1120946e-08 -5.7219224e-09 -2.434532e-08 -396.89627 0 Loop time of 0.728912 on 1 procs for 679 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.896079112 -396.896268766 -396.896268766 Force two-norm initial, final = 0.639261 5.00762e-11 Force max component initial, final = 0.467142 4.45725e-11 Final line search alpha, max atom move = 1 4.45725e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63419 | 0.63419 | 0.63419 | 0.0 | 87.01 Neigh | 0.002023 | 0.002023 | 0.002023 | 0.0 | 0.28 Comm | 0.0211 | 0.0211 | 0.0211 | 0.0 | 2.89 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.10 Other | | 0.07069 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 834368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834368 -396.86449 -396.86449 90.148208 607.86119 -438.8653 101.44874 -396.86449 0 834400 -396.8647 -396.8647 4.2715095 -11.207459 10.330679 13.691309 -396.8647 0 834500 -396.86471 -396.86471 0.22250093 0.17379924 -0.1448798 0.63858334 -396.86471 0 834600 -396.86471 -396.86471 0.12643899 0.053542851 0.02523594 0.30053819 -396.86471 0 834700 -396.86471 -396.86471 0.22975961 0.12595248 0.12114787 0.44217848 -396.86471 0 834800 -396.86471 -396.86471 0.005211891 0.010044203 -0.001897885 0.0074893547 -396.86471 0 834900 -396.86471 -396.86471 1.08754e-05 -2.8156238e-05 1.1597545e-05 4.9184894e-05 -396.86471 0 835000 -396.86471 -396.86471 3.146319e-07 -6.7856316e-07 2.0962438e-06 -4.7378497e-07 -396.86471 0 835100 -396.86471 -396.86471 2.7511133e-08 -6.5026941e-09 4.8623477e-08 4.0412617e-08 -396.86471 0 835183 -396.86471 -396.86471 2.1161871e-09 2.2152364e-09 1.2746231e-09 2.8587018e-09 -396.86471 0 Loop time of 0.82938 on 1 procs for 815 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.864492475 -396.864705353 -396.864705353 Force two-norm initial, final = 0.660045 3.86377e-12 Force max component initial, final = 0.530214 2.49363e-12 Final line search alpha, max atom move = 1 2.49363e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72092 | 0.72092 | 0.72092 | 0.0 | 86.92 Neigh | 0.0040843 | 0.0040843 | 0.0040843 | 0.0 | 0.49 Comm | 0.024068 | 0.024068 | 0.024068 | 0.0 | 2.90 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.11 Other | | 0.07921 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835183 -396.80351 -396.80351 150.88418 590.09982 -379.60211 242.15484 -396.80351 0 835200 -396.80376 -396.80376 7.6944809 19.188127 -26.75809 30.653406 -396.80376 0 835300 -396.80379 -396.80379 -0.72736798 0.57759943 -0.75834325 -2.0013601 -396.80379 0 835400 -396.80379 -396.80379 -0.28485805 -0.47162855 0.18754813 -0.57049373 -396.80379 0 835500 -396.80379 -396.80379 -0.038471958 -0.058538427 0.059640191 -0.11651764 -396.80379 0 835600 -396.80379 -396.80379 -0.0012691655 -0.0025956118 0.00012644517 -0.0013383299 -396.80379 0 835700 -396.80379 -396.80379 1.8391616e-08 2.8002638e-08 -7.2779067e-09 3.4450118e-08 -396.80379 0 835800 -396.80379 -396.80379 -9.5666201e-09 -1.503308e-08 -5.0691176e-09 -8.5976625e-09 -396.80379 0 835875 -396.80379 -396.80379 9.2696523e-09 3.410856e-09 1.2755455e-08 1.1642646e-08 -396.80379 0 Loop time of 0.740984 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.80350745 -396.8037919 -396.8037919 Force two-norm initial, final = 0.648281 1.56286e-11 Force max component initial, final = 0.514753 1.1132e-11 Final line search alpha, max atom move = 1 1.1132e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63338 | 0.63338 | 0.63338 | 0.0 | 85.48 Neigh | 0.014543 | 0.014543 | 0.014543 | 0.0 | 1.96 Comm | 0.021945 | 0.021945 | 0.021945 | 0.0 | 2.96 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.10 Other | | 0.07022 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835875 -396.71117 -396.71117 186.57903 467.38293 -319.17992 411.53409 -396.71117 0 835900 -396.71173 -396.71173 -4.6354013 -9.2242626 15.54616 -20.228101 -396.71173 0 836000 -396.71178 -396.71178 0.28806236 -0.731188 3.2911151 -1.69574 -396.71178 0 836100 -396.71178 -396.71178 -0.99783229 1.4595135 -2.0854387 -2.3675717 -396.71178 0 836200 -396.71178 -396.71178 -0.23000049 -0.31879229 -1.0286163 0.65740712 -396.71178 0 836300 -396.71178 -396.71178 -0.040354866 0.13919159 -0.20415509 -0.056101098 -396.71178 0 836306 -396.71178 -396.71178 -0.0047216471 0.0029811102 -0.012163054 -0.0049829972 -396.71178 0 Loop time of 0.464466 on 1 procs for 431 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.711171591 -396.711784756 -396.711784756 Force two-norm initial, final = 0.615444 2.05704e-05 Force max component initial, final = 0.407747 1.06158e-05 Final line search alpha, max atom move = 1 1.06158e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38935 | 0.38935 | 0.38935 | 0.0 | 83.83 Neigh | 0.017068 | 0.017068 | 0.017068 | 0.0 | 3.67 Comm | 0.014065 | 0.014065 | 0.014065 | 0.0 | 3.03 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.10 Other | | 0.04338 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 836306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836306 -396.58917 -396.58917 207.04569 255.56364 -251.34491 616.91835 -396.58917 0 836400 -396.59084 -396.59084 4.8393947 4.4742997 6.177165 3.8667195 -396.59084 0 836500 -396.59085 -396.59085 -2.6362766 -1.5426435 -3.194623 -3.1715633 -396.59085 0 836600 -396.59085 -396.59085 0.33032866 1.4599937 0.13079723 -0.59980498 -396.59085 0 836700 -396.59085 -396.59085 -0.32233217 1.2700591 -1.1827021 -1.0543535 -396.59085 0 836800 -396.59085 -396.59085 -0.0086279163 -0.060026271 -0.02765207 0.061794593 -396.59085 0 836900 -396.59085 -396.59085 -0.00050991173 -0.00074503221 0.00035848458 -0.0011431876 -396.59085 0 837000 -396.59085 -396.59085 -4.5476305e-06 -3.5642877e-06 -2.3621712e-06 -7.7164326e-06 -396.59085 0 837100 -396.59085 -396.59085 5.3534264e-09 4.2908968e-09 9.8651503e-10 1.0782867e-08 -396.59085 0 837102 -396.59085 -396.59085 3.8945377e-08 -4.8257908e-09 4.3373322e-09 1.1732459e-07 -396.59085 0 Loop time of 0.890632 on 1 procs for 796 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 = -396.58916754 -396.590850576 -396.590850576 Force two-norm initial, final = 0.638862 1.03042e-10 Force max component initial, final = 0.538273 1.02356e-10 Final line search alpha, max atom move = 1 1.02356e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74407 | 0.74407 | 0.74407 | 0.0 | 83.54 Neigh | 0.034838 | 0.034838 | 0.034838 | 0.0 | 3.91 Comm | 0.02725 | 0.02725 | 0.02725 | 0.0 | 3.06 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.10 Other | | 0.08341 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837102 -396.44511 -396.44511 207.13441 -12.91542 -191.23957 825.55821 -396.44511 0 837200 -396.44896 -396.44896 -8.316157 -9.3175051 -5.7647492 -9.8662167 -396.44896 0 837300 -396.44896 -396.44896 2.8120012 3.6111604 4.5657511 0.25909225 -396.44896 0 837400 -396.44896 -396.44896 1.4452056 1.7197713 2.0144727 0.60137264 -396.44896 0 837500 -396.44896 -396.44896 -1.3926173 -0.55988683 -1.6008921 -2.017073 -396.44896 0 837600 -396.44896 -396.44896 -0.055680199 -0.072404113 -0.11468273 0.02004624 -396.44896 0 837700 -396.44896 -396.44896 -0.030472854 0.00021027735 -0.043790517 -0.047838321 -396.44896 0 837800 -396.44896 -396.44896 -0.0017294038 -0.007951449 0.0024985179 0.00026471956 -396.44896 0 837900 -396.44896 -396.44896 -4.7758136e-06 9.5635024e-05 -8.4145443e-05 -2.5817022e-05 -396.44896 0 838000 -396.44896 -396.44896 -1.6576373e-08 -1.6366168e-08 -1.962808e-08 -1.3734872e-08 -396.44896 0 838009 -396.44896 -396.44896 -1.9632293e-08 2.7083696e-09 -1.5602406e-08 -4.6002842e-08 -396.44896 0 Loop time of 0.965095 on 1 procs for 907 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.445107076 -396.448962506 -396.448962506 Force two-norm initial, final = 0.768862 4.31849e-11 Force max component initial, final = 0.720446 4.01368e-11 Final line search alpha, max atom move = 1 4.01368e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81931 | 0.81931 | 0.81931 | 0.0 | 84.89 Neigh | 0.026885 | 0.026885 | 0.026885 | 0.0 | 2.79 Comm | 0.028617 | 0.028617 | 0.028617 | 0.0 | 2.97 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.10 Other | | 0.08915 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838009 -396.29118 -396.29118 192.11367 -234.21409 -135.30192 945.85703 -396.29118 0 838100 -396.2971 -396.2971 -27.58653 -54.87264 18.616839 -46.503789 -396.2971 0 838200 -396.29712 -396.29712 -1.6849312 -0.98489495 -3.1399841 -0.92991458 -396.29712 0 838300 -396.29712 -396.29712 -0.3869351 -0.53320279 -0.57216017 -0.055442339 -396.29712 0 838400 -396.29712 -396.29712 -0.2237014 -0.35258737 0.12896726 -0.44748407 -396.29712 0 838500 -396.29712 -396.29712 -0.0070994032 -0.11856843 0.0050951746 0.092175044 -396.29712 0 838600 -396.29712 -396.29712 0.00023301249 0.00015241185 0.00058653755 -3.9911936e-05 -396.29712 0 838700 -396.29712 -396.29712 -1.6008938e-05 -1.4742621e-05 -2.7380939e-05 -5.9032535e-06 -396.29712 0 838800 -396.29712 -396.29712 3.0532876e-08 9.3961092e-08 5.3759109e-08 -5.6121572e-08 -396.29712 0 838900 -396.29712 -396.29712 5.1635174e-10 4.1267595e-10 -1.709245e-09 2.8456243e-09 -396.29712 0 838979 -396.29712 -396.29712 -2.2143863e-10 1.6041883e-10 7.1138716e-11 -8.9587345e-10 -396.29712 0 Loop time of 1.07217 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 = -396.291176173 -396.297121198 -396.297121198 Force two-norm initial, final = 0.895047 1.3864e-12 Force max component initial, final = 0.825646 7.818e-13 Final line search alpha, max atom move = 1 7.818e-13 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89554 | 0.89554 | 0.89554 | 0.0 | 83.53 Neigh | 0.044744 | 0.044744 | 0.044744 | 0.0 | 4.17 Comm | 0.03241 | 0.03241 | 0.03241 | 0.0 | 3.02 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.10 Other | | 0.09825 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838979 -396.13697 -396.13697 158.72057 -341.61099 -79.985101 897.75781 -396.13697 0 839000 -396.1422 -396.1422 -69.631608 -116.59694 119.14667 -211.44455 -396.1422 0 839100 -396.14284 -396.14284 1.596741 -4.1194916 6.716388 2.1933266 -396.14284 0 839200 -396.14285 -396.14285 -0.22086741 -0.19967004 -0.1479001 -0.31503208 -396.14285 0 839300 -396.14285 -396.14285 0.010901496 0.012626077 0.04479655 -0.024718139 -396.14285 0 839400 -396.14285 -396.14285 3.00087e-05 -6.7877199e-05 -5.8987062e-06 0.000163802 -396.14285 0 839500 -396.14285 -396.14285 2.9751424e-07 2.6250088e-07 3.1138091e-07 3.1866094e-07 -396.14285 0 839600 -396.14285 -396.14285 -4.3652753e-09 -5.1704537e-09 -7.222805e-09 -7.0256726e-10 -396.14285 0 839601 -396.14285 -396.14285 -8.4381186e-10 2.026355e-08 -1.3495786e-09 -2.1445407e-08 -396.14285 0 Loop time of 0.710518 on 1 procs for 622 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 = -396.136968643 -396.142848593 -396.142848593 Force two-norm initial, final = 0.87802 2.6383e-11 Force max component initial, final = 0.783922 1.87214e-11 Final line search alpha, max atom move = 1 1.87214e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59336 | 0.59336 | 0.59336 | 0.0 | 83.51 Neigh | 0.029424 | 0.029424 | 0.029424 | 0.0 | 4.14 Comm | 0.021368 | 0.021368 | 0.021368 | 0.0 | 3.01 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.09 Other | | 0.06556 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839601 -395.98618 -395.98618 145.30162 -344.57207 -29.876341 810.35327 -395.98618 0 839700 -395.99143 -395.99143 5.0981142 27.903087 -21.572274 8.9635302 -395.99143 0 839800 -395.99145 -395.99145 -1.5996532 2.3267484 -1.7565027 -5.3692054 -395.99145 0 839900 -395.99145 -395.99145 0.04612944 0.027468846 0.072869041 0.038050432 -395.99145 0 840000 -395.99145 -395.99145 8.3771719e-06 -4.8096534e-05 5.5602139e-05 1.7625911e-05 -395.99145 0 840063 -395.99145 -395.99145 2.8933228e-08 -1.3986618e-08 1.367831e-08 8.7107992e-08 -395.99145 0 Loop time of 0.544064 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 = -395.986176273 -395.991445646 -395.991445646 Force two-norm initial, final = 0.805476 2.15142e-10 Force max component initial, final = 0.707838 7.60734e-11 Final line search alpha, max atom move = 1 7.60734e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44457 | 0.44457 | 0.44457 | 0.0 | 81.71 Neigh | 0.031559 | 0.031559 | 0.031559 | 0.0 | 5.80 Comm | 0.017424 | 0.017424 | 0.017424 | 0.0 | 3.20 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.10 Other | | 0.0499 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840063 -395.98315 -395.98315 16.370147 15.598282 -18.422842 51.935002 -395.98315 0 840100 -395.98317 -395.98317 -3.9073626 -2.4624658 -0.1602371 -9.0993848 -395.98317 0 840200 -395.98317 -395.98317 0.56803699 1.0889905 -0.40354288 1.0186633 -395.98317 0 840300 -395.98317 -395.98317 0.15855562 0.28680421 0.11369386 0.075168799 -395.98317 0 840400 -395.98317 -395.98317 0.024437752 0.018608226 0.038087324 0.016617706 -395.98317 0 840500 -395.98317 -395.98317 0.00058958627 -0.00047870493 0.0017849346 0.00046252914 -395.98317 0 840600 -395.98317 -395.98317 2.1081563e-08 6.6978462e-08 7.3317757e-08 -7.705153e-08 -395.98317 0 840700 -395.98317 -395.98317 -1.5012744e-09 -5.6388645e-09 3.3872114e-10 7.9632011e-10 -395.98317 0 840784 -395.98317 -395.98317 -1.0052814e-10 8.3667621e-10 -1.1050056e-09 -3.3255077e-11 -395.98317 0 Loop time of 0.776749 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 = energy tolerance Energy initial, next-to-last, final = -395.983150435 -395.98316698 -395.98316698 Force two-norm initial, final = 0.0515276 2.32124e-12 Force max component initial, final = 0.0453802 9.65574e-13 Final line search alpha, max atom move = 1 9.65574e-13 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6747 | 0.6747 | 0.6747 | 0.0 | 86.86 Neigh | 0.0034089 | 0.0034089 | 0.0034089 | 0.0 | 0.44 Comm | 0.022689 | 0.022689 | 0.022689 | 0.0 | 2.92 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.10 Other | | 0.07501 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840784 -395.8351 -395.8351 145.81542 -297.60698 6.7799258 728.27333 -395.8351 0 840800 -395.839 -395.839 98.749958 196.11753 110.33124 -10.198895 -395.839 0 840900 -395.83976 -395.83976 11.182012 15.861005 1.6132176 16.071814 -395.83976 0 841000 -395.83976 -395.83976 2.5583658 1.9410597 5.2381355 0.49590201 -395.83976 0 841100 -395.83976 -395.83976 3.8551285 5.1622824 3.1463082 3.2567949 -395.83976 0 841200 -395.83977 -395.83977 -0.24608633 -0.62365443 -0.25529348 0.14068892 -395.83977 0 841300 -395.83977 -395.83977 0.1617928 0.60733477 0.70169012 -0.82364649 -395.83977 0 841400 -395.83977 -395.83977 0.30863332 0.38600651 0.36124401 0.17864945 -395.83977 0 841500 -395.83977 -395.83977 0.02149959 0.12078691 0.17872698 -0.23501513 -395.83977 0 841600 -395.83977 -395.83977 5.5575206e-05 -8.0923192e-05 0.00042332171 -0.0001756729 -395.83977 0 841677 -395.83977 -395.83977 -0.00055535809 -0.00045843654 -0.00050945994 -0.0006981778 -395.83977 0 Loop time of 0.959717 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.835099088 -395.839765319 -395.839765319 Force two-norm initial, final = 0.722496 8.56068e-07 Force max component initial, final = 0.636373 6.09993e-07 Final line search alpha, max atom move = 1 6.09993e-07 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8042 | 0.8042 | 0.8042 | 0.0 | 83.80 Neigh | 0.038264 | 0.038264 | 0.038264 | 0.0 | 3.99 Comm | 0.029014 | 0.029014 | 0.029014 | 0.0 | 3.02 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.09 Other | | 0.08714 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841677 -395.70643 -395.70643 112.89294 -261.19168 -37.69928 637.5698 -395.70643 0 841700 -395.70973 -395.70973 48.730973 74.656893 16.878553 54.657474 -395.70973 0 841800 -395.71012 -395.71012 -1.1856071 -3.163773 3.9821139 -4.3751621 -395.71012 0 841900 -395.71012 -395.71012 4.0185307 7.7845193 2.0846148 2.1864579 -395.71012 0 842000 -395.71012 -395.71012 -0.10537323 -0.20633955 -0.0463715 -0.063408658 -395.71012 0 842100 -395.71012 -395.71012 0.029342108 0.029109774 0.026187056 0.032729495 -395.71012 0 842200 -395.71012 -395.71012 6.6677814e-05 7.4767115e-05 6.8626734e-05 5.6639594e-05 -395.71012 0 842270 -395.71012 -395.71012 2.4718768e-07 2.8651525e-07 1.822727e-07 2.7277509e-07 -395.71012 0 Loop time of 0.663515 on 1 procs for 593 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 = -395.706431311 -395.710123049 -395.710123049 Force two-norm initial, final = 0.63395 4.02575e-10 Force max component initial, final = 0.557312 2.50583e-10 Final line search alpha, max atom move = 1 2.50583e-10 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54913 | 0.54913 | 0.54913 | 0.0 | 82.76 Neigh | 0.032813 | 0.032813 | 0.032813 | 0.0 | 4.95 Comm | 0.020415 | 0.020415 | 0.020415 | 0.0 | 3.08 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.09 Other | | 0.06041 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 64 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 : 842270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842270 -395.59541 -395.59541 60.645192 -250.98218 -117.04369 549.96145 -395.59541 0 842300 -395.5979 -395.5979 25.157032 66.129378 24.838597 -15.496879 -395.5979 0 842400 -395.5981 -395.5981 2.3414314 3.5121934 -0.93258759 4.4446883 -395.5981 0 842500 -395.59811 -395.59811 -0.10918424 -0.17158035 -0.021485874 -0.1344865 -395.59811 0 842600 -395.59811 -395.59811 0.0098514072 -0.22193622 0.064480503 0.18700994 -395.59811 0 842678 -395.59811 -395.59811 0.0025561577 0.0049306601 -0.0061867246 0.0089245376 -395.59811 0 Loop time of 0.494924 on 1 procs for 408 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 = -395.595411608 -395.59810658 -395.59810658 Force two-norm initial, final = 0.561967 1.04698e-05 Force max component initial, final = 0.480885 7.80243e-06 Final line search alpha, max atom move = 1 7.80243e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3948 | 0.3948 | 0.3948 | 0.0 | 79.77 Neigh | 0.03994 | 0.03994 | 0.03994 | 0.0 | 8.07 Comm | 0.015809 | 0.015809 | 0.015809 | 0.0 | 3.19 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.10 Other | | 0.04381 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842678 -395.50491 -395.50491 -1.3697452 -291.81352 -173.10344 460.80772 -395.50491 0 842700 -395.5063 -395.5063 -27.066696 7.6420028 -44.041395 -44.800696 -395.5063 0 842800 -395.50668 -395.50668 2.9210845 6.8929815 16.803239 -14.932967 -395.50668 0 842900 -395.50668 -395.50668 0.027304962 -0.042307071 -0.019516567 0.14373852 -395.50668 0 843000 -395.50668 -395.50668 0.148925 -0.0047618341 0.084509794 0.36702704 -395.50668 0 843100 -395.50668 -395.50668 0.0055792861 0.01090592 0.0074609848 -0.0016290465 -395.50668 0 843200 -395.50668 -395.50668 0.00015667949 0.00033314047 3.3853585e-05 0.00010304441 -395.50668 0 843300 -395.50668 -395.50668 1.2366369e-06 6.2639129e-07 1.3883716e-06 1.6951477e-06 -395.50668 0 843400 -395.50668 -395.50668 -2.3508945e-09 -2.8654303e-09 -4.6456275e-10 -3.7226906e-09 -395.50668 0 843460 -395.50668 -395.50668 -5.5452422e-09 -2.5694375e-09 -5.2985088e-09 -8.7677804e-09 -395.50668 0 Loop time of 0.875068 on 1 procs for 782 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 = -395.504907978 -395.50667808 -395.50667808 Force two-norm initial, final = 0.515269 1.045e-11 Force max component initial, final = 0.403037 7.66713e-12 Final line search alpha, max atom move = 1 7.66713e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7333 | 0.7333 | 0.7333 | 0.0 | 83.80 Neigh | 0.033613 | 0.033613 | 0.033613 | 0.0 | 3.84 Comm | 0.026346 | 0.026346 | 0.026346 | 0.0 | 3.01 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.10 Other | | 0.08074 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843460 -395.43606 -395.43606 -88.362328 -421.41459 -184.64231 340.96992 -395.43606 0 843500 -395.43687 -395.43687 65.967307 147.63813 -7.0060572 57.269845 -395.43687 0 843600 -395.43694 -395.43694 -1.1156269 -1.8589642 1.2889405 -2.776857 -395.43694 0 843700 -395.43694 -395.43694 -2.8926971 -6.4326088 -2.2132121 -0.032270488 -395.43694 0 843800 -395.43694 -395.43694 -3.2055864 -2.2169532 -2.4083151 -4.9914909 -395.43694 0 843900 -395.43695 -395.43695 0.26360513 -0.86540844 0.83114311 0.82508071 -395.43695 0 844000 -395.43695 -395.43695 -0.0017048695 -0.014359438 0.037930023 -0.028685193 -395.43695 0 844100 -395.43695 -395.43695 -2.331673e-05 -1.3605119e-05 -2.509962e-05 -3.124545e-05 -395.43695 0 844200 -395.43695 -395.43695 9.3661463e-08 7.9533472e-07 -6.5066397e-07 1.3631364e-07 -395.43695 0 844252 -395.43695 -395.43695 -1.1444445e-08 -4.4929139e-08 1.5273787e-07 -1.4214206e-07 -395.43695 0 Loop time of 0.883265 on 1 procs for 792 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.436063286 -395.436945675 -395.436945675 Force two-norm initial, final = 0.507032 1.91365e-10 Force max component initial, final = 0.368654 1.33628e-10 Final line search alpha, max atom move = 1 1.33628e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75012 | 0.75012 | 0.75012 | 0.0 | 84.93 Neigh | 0.025076 | 0.025076 | 0.025076 | 0.0 | 2.84 Comm | 0.025964 | 0.025964 | 0.025964 | 0.0 | 2.94 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.10 Other | | 0.08107 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 43 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 : 844252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844252 -395.38787 -395.38787 -144.51163 -490.81273 -155.66864 212.94647 -395.38787 0 844300 -395.38816 -395.38816 -5.9399498 10.252214 -9.8648686 -18.207195 -395.38816 0 844400 -395.38819 -395.38819 -2.7725958 -6.6866071 1.0282634 -2.6594437 -395.38819 0 844500 -395.38819 -395.38819 -0.37483253 -0.012554033 -0.86940598 -0.24253759 -395.38819 0 844600 -395.38819 -395.38819 -0.13157156 -0.034572914 -0.29269044 -0.067451326 -395.38819 0 844700 -395.38819 -395.38819 -0.00010936846 -5.4124976e-05 -0.0002391585 -3.4821919e-05 -395.38819 0 844800 -395.38819 -395.38819 -1.568759e-07 9.301836e-07 -5.6489078e-06 4.2480965e-06 -395.38819 0 844852 -395.38819 -395.38819 -1.4953611e-07 -1.3458935e-07 -3.0266832e-07 -1.1350664e-08 -395.38819 0 Loop time of 0.657974 on 1 procs for 600 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.387869862 -395.388193869 -395.388193869 Force two-norm initial, final = 0.489029 7.34e-10 Force max component initial, final = 0.429399 2.6479e-10 Final line search alpha, max atom move = 1 2.6479e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55494 | 0.55494 | 0.55494 | 0.0 | 84.34 Neigh | 0.023803 | 0.023803 | 0.023803 | 0.0 | 3.62 Comm | 0.019629 | 0.019629 | 0.019629 | 0.0 | 2.98 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.10 Other | | 0.05884 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844852 -395.36112 -395.36112 -102.9734 -328.37638 -95.219738 114.6759 -395.36112 0 844900 -395.36121 -395.36121 -10.397476 -13.892128 -8.1711207 -9.1291787 -395.36121 0 845000 -395.36122 -395.36122 0.61789706 2.7476 -1.1925826 0.29867384 -395.36122 0 845100 -395.36122 -395.36122 0.23448001 -0.10861116 0.36453201 0.44751918 -395.36122 0 845200 -395.36122 -395.36122 0.070798599 -0.07193034 0.12064546 0.16368067 -395.36122 0 845300 -395.36122 -395.36122 -0.00075112508 -0.00075676344 -0.00078542146 -0.00071119033 -395.36122 0 845400 -395.36122 -395.36122 -2.9688857e-05 -2.8288976e-05 -3.3000099e-05 -2.7777496e-05 -395.36122 0 845499 -395.36122 -395.36122 -2.5847322e-08 -4.8379228e-08 -2.2484844e-08 -6.6778931e-09 -395.36122 0 Loop time of 0.745756 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.361122544 -395.361217588 -395.361217588 Force two-norm initial, final = 0.315975 5.65901e-11 Force max component initial, final = 0.287284 4.23312e-11 Final line search alpha, max atom move = 1 4.23312e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64248 | 0.64248 | 0.64248 | 0.0 | 86.15 Neigh | 0.010817 | 0.010817 | 0.010817 | 0.0 | 1.45 Comm | 0.021497 | 0.021497 | 0.021497 | 0.0 | 2.88 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.10 Other | | 0.07006 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 845499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845499 -395.35758 -395.35758 -15.533177 -43.766264 -16.675565 13.842299 -395.35758 0 845500 -395.35758 -395.35758 11.604867 0.40404111 13.60368 20.806879 -395.35758 0 845600 -395.35759 -395.35759 2.8801498 2.2746764 3.2766519 3.0891211 -395.35759 0 845700 -395.3576 -395.3576 -0.80399729 -0.57357076 -0.69714051 -1.1412806 -395.3576 0 845800 -395.3576 -395.3576 -0.019913543 -0.11903981 -0.11950757 0.17880675 -395.3576 0 845900 -395.3576 -395.3576 -0.0073362811 -0.057944526 -0.21480519 0.25074087 -395.3576 0 846000 -395.3576 -395.3576 0.051202018 0.077001466 0.023361384 0.053243204 -395.3576 0 846100 -395.3576 -395.3576 0.00046603639 0.00039335454 0.0010590625 -5.4307869e-05 -395.3576 0 846200 -395.3576 -395.3576 5.7577851e-05 7.228408e-05 4.772127e-05 5.2728202e-05 -395.3576 0 846300 -395.3576 -395.3576 -3.0772644e-09 -1.2429496e-08 1.8521388e-08 -1.5323686e-08 -395.3576 0 846383 -395.3576 -395.3576 2.1231977e-09 4.2070899e-09 -5.2230651e-11 2.2147337e-09 -395.3576 0 Loop time of 0.930874 on 1 procs for 884 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.357583461 -395.357596003 -395.357596003 Force two-norm initial, final = 0.0432061 5.67787e-12 Force max component initial, final = 0.0382883 3.68057e-12 Final line search alpha, max atom move = 1 3.68057e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81427 | 0.81427 | 0.81427 | 0.0 | 87.47 Neigh | 0.0032218 | 0.0032218 | 0.0032218 | 0.0 | 0.35 Comm | 0.026124 | 0.026124 | 0.026124 | 0.0 | 2.81 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.10 Other | | 0.08614 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 846383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846383 -395.37782 -395.37782 70.080544 251.46496 64.260728 -105.48406 -395.37782 0 846400 -395.37787 -395.37787 -3.2140551 27.979455 -34.057286 -3.564334 -395.37787 0 846500 -395.37789 -395.37789 2.1325364 0.43117211 2.5968319 3.3696052 -395.37789 0 846600 -395.37789 -395.37789 1.1230778 -0.13600279 0.099335649 3.4059006 -395.37789 0 846700 -395.37789 -395.37789 1.6682578 2.1199375 2.0259305 0.85890533 -395.37789 0 846800 -395.37789 -395.37789 0.5531062 0.46078202 0.43692569 0.7616109 -395.37789 0 846900 -395.37789 -395.37789 -0.012854162 -0.051415542 -0.068233156 0.08108621 -395.37789 0 847000 -395.37789 -395.37789 0.00033894986 0.0016136523 0.00048186563 -0.0010786684 -395.37789 0 847100 -395.37789 -395.37789 -5.2210451e-09 3.702135e-08 1.1621037e-07 -1.6889486e-07 -395.37789 0 847200 -395.37789 -395.37789 1.0590121e-07 -6.0194781e-08 1.5280079e-07 2.2509763e-07 -395.37789 0 847241 -395.37789 -395.37789 -4.8389424e-09 -3.2533676e-09 -3.6276756e-09 -7.6357838e-09 -395.37789 0 Loop time of 0.955939 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.377815623 -395.377891809 -395.377891809 Force two-norm initial, final = 0.245572 1.10068e-11 Force max component initial, final = 0.219989 6.68086e-12 Final line search alpha, max atom move = 1 6.68086e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82484 | 0.82484 | 0.82484 | 0.0 | 86.29 Neigh | 0.014076 | 0.014076 | 0.014076 | 0.0 | 1.47 Comm | 0.027546 | 0.027546 | 0.027546 | 0.0 | 2.88 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.10 Other | | 0.08837 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847241 -395.42116 -395.42116 109.3254 450.70916 132.37015 -255.10311 -395.42116 0 847300 -395.42149 -395.42149 8.350077 3.3968535 28.593641 -6.9402634 -395.42149 0 847400 -395.42152 -395.42152 -0.47660078 -1.272824 1.3149746 -1.4719529 -395.42152 0 847500 -395.42152 -395.42152 0.58746621 -3.3337553 2.3521515 2.7440025 -395.42152 0 847600 -395.42152 -395.42152 0.040748517 0.0046734349 0.022634888 0.094937227 -395.42152 0 847700 -395.42152 -395.42152 0.00058387033 0.0028716425 -0.0035906829 0.0024706514 -395.42152 0 847800 -395.42152 -395.42152 4.0821282e-07 -1.5855758e-06 1.1439424e-07 2.69582e-06 -395.42152 0 847900 -395.42152 -395.42152 5.876223e-08 8.9498935e-08 1.0736547e-07 -2.0577713e-08 -395.42152 0 847980 -395.42152 -395.42152 -2.0023981e-09 -1.9478615e-08 6.3621593e-09 7.1092612e-09 -395.42152 0 Loop time of 0.831418 on 1 procs for 739 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 = -395.421163745 -395.421517858 -395.421517858 Force two-norm initial, final = 0.469117 1.96075e-11 Force max component initial, final = 0.3943 1.70365e-11 Final line search alpha, max atom move = 1 1.70365e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69485 | 0.69485 | 0.69485 | 0.0 | 83.57 Neigh | 0.037118 | 0.037118 | 0.037118 | 0.0 | 4.46 Comm | 0.024863 | 0.024863 | 0.024863 | 0.0 | 2.99 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.09 Other | | 0.07366 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847980 -395.48716 -395.48716 52.111939 434.12058 174.7752 -452.55997 -395.48716 0 848000 -395.48807 -395.48807 52.929914 72.41369 110.1025 -23.726443 -395.48807 0 848100 -395.48821 -395.48821 -9.0197762 -11.275484 -13.123528 -2.6603167 -395.48821 0 848200 -395.48821 -395.48821 -6.50518 -2.3779771 -10.879328 -6.2582345 -395.48821 0 848300 -395.48822 -395.48822 -3.0001083 -1.1528363 -4.3642123 -3.4832763 -395.48822 0 848400 -395.48822 -395.48822 0.072679345 0.37832863 -0.44185766 0.28156706 -395.48822 0 848500 -395.48822 -395.48822 -0.0015610826 -0.0026581473 -0.0021709742 0.00014587357 -395.48822 0 848600 -395.48822 -395.48822 -5.7191177e-05 -5.5039023e-05 -5.9416424e-05 -5.7118083e-05 -395.48822 0 848700 -395.48822 -395.48822 1.0502126e-07 4.7767446e-07 -2.208205e-07 5.8209825e-08 -395.48822 0 848800 -395.48822 -395.48822 -3.8325944e-08 -3.8152608e-08 -4.2280862e-08 -3.4544361e-08 -395.48822 0 848883 -395.48822 -395.48822 2.6734949e-09 4.5406631e-09 3.7367232e-09 -2.569015e-10 -395.48822 0 Loop time of 1.0225 on 1 procs for 903 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.48715848 -395.488218735 -395.488218735 Force two-norm initial, final = 0.574478 5.95154e-12 Force max component initial, final = 0.395917 3.97102e-12 Final line search alpha, max atom move = 1 3.97102e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86633 | 0.86633 | 0.86633 | 0.0 | 84.73 Neigh | 0.032461 | 0.032461 | 0.032461 | 0.0 | 3.17 Comm | 0.029922 | 0.029922 | 0.029922 | 0.0 | 2.93 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.10 Other | | 0.0926 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848883 -395.57748 -395.57748 -70.37423 263.08527 183.5844 -657.79236 -395.57748 0 848900 -395.5793 -395.5793 4.8435484 2.8814042 -1.622614 13.271855 -395.5793 0 849000 -395.57973 -395.57973 -16.036772 -2.2986958 -12.242919 -33.568701 -395.57973 0 849100 -395.57975 -395.57975 1.5945021 2.6220755 2.8186583 -0.65722757 -395.57975 0 849200 -395.57975 -395.57975 0.68485061 -0.58505847 1.4455882 1.1940221 -395.57975 0 849300 -395.57975 -395.57975 -0.08902167 0.016595015 -0.46304066 0.17938064 -395.57975 0 849354 -395.57975 -395.57975 0.0120516 -0.011624931 0.017452783 0.030326949 -395.57975 0 Loop time of 0.577969 on 1 procs for 471 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 = -395.577484093 -395.579750769 -395.579750769 Force two-norm initial, final = 0.652066 3.2455e-05 Force max component initial, final = 0.575404 2.65344e-05 Final line search alpha, max atom move = 1 2.65344e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46161 | 0.46161 | 0.46161 | 0.0 | 79.87 Neigh | 0.047715 | 0.047715 | 0.047715 | 0.0 | 8.26 Comm | 0.018155 | 0.018155 | 0.018155 | 0.0 | 3.14 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.09 Other | | 0.04985 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849354 -395.69305 -395.69305 -149.51446 182.16642 153.93613 -784.64592 -395.69305 0 849400 -395.69624 -395.69624 15.271103 -124.63958 65.273883 105.17901 -395.69624 0 849500 -395.69636 -395.69636 -0.42546462 -2.5304463 -1.0290555 2.2831079 -395.69636 0 849600 -395.69636 -395.69636 -0.26926407 -0.41098578 -0.13156344 -0.265243 -395.69636 0 849700 -395.69636 -395.69636 -0.01213303 -0.0065311915 -0.020045848 -0.0098220493 -395.69636 0 849800 -395.69636 -395.69636 -1.3839345e-05 -2.8837016e-05 -5.4882393e-05 4.2201373e-05 -395.69636 0 849900 -395.69636 -395.69636 -9.6418509e-05 -8.6859977e-05 -8.346689e-05 -0.00011892866 -395.69636 0 850000 -395.69636 -395.69636 2.0656331e-09 5.3993808e-08 -1.8376843e-07 1.3597152e-07 -395.69636 0 850100 -395.69636 -395.69636 2.086846e-09 -4.1910151e-09 3.0197052e-09 7.431848e-09 -395.69636 0 850126 -395.69636 -395.69636 -2.3633272e-09 -2.8920131e-09 -7.6626469e-10 -3.4317037e-09 -395.69636 0 Loop time of 0.868306 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 = -395.693049893 -395.69636329 -395.69636329 Force two-norm initial, final = 0.735952 6.20438e-12 Force max component initial, final = 0.686208 3.00174e-12 Final line search alpha, max atom move = 1 3.00174e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73244 | 0.73244 | 0.73244 | 0.0 | 84.35 Neigh | 0.032336 | 0.032336 | 0.032336 | 0.0 | 3.72 Comm | 0.025544 | 0.025544 | 0.025544 | 0.0 | 2.94 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.09 Other | | 0.07699 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850126 -395.8307 -395.8307 -189.68867 190.75386 86.156519 -845.9764 -395.8307 0 850200 -395.8345 -395.8345 -5.6920838 19.001656 -28.872527 -7.2053804 -395.8345 0 850300 -395.83472 -395.83472 -0.36731842 -1.0582892 0.21212087 -0.25578692 -395.83472 0 850400 -395.83472 -395.83472 0.30981569 0.4762804 0.40913031 0.044036353 -395.83472 0 850500 -395.83472 -395.83472 0.010609003 -0.40115668 -0.15892751 0.5919112 -395.83472 0 850600 -395.83472 -395.83472 0.0010929002 0.0018993397 -0.00028036094 0.001659722 -395.83472 0 850700 -395.83472 -395.83472 5.5096645e-06 1.0670682e-06 2.0960602e-05 -5.4986771e-06 -395.83472 0 850800 -395.83472 -395.83472 3.2546869e-07 1.2623639e-07 5.0810995e-07 3.4205974e-07 -395.83472 0 850896 -395.83472 -395.83472 3.9403761e-09 2.3905005e-10 4.5809107e-09 7.0011676e-09 -395.83472 0 Loop time of 0.881159 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.830695714 -395.834719164 -395.834719164 Force two-norm initial, final = 0.787234 7.99415e-12 Force max component initial, final = 0.739631 6.12207e-12 Final line search alpha, max atom move = 1 6.12207e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73077 | 0.73077 | 0.73077 | 0.0 | 82.93 Neigh | 0.046363 | 0.046363 | 0.046363 | 0.0 | 5.26 Comm | 0.026352 | 0.026352 | 0.026352 | 0.0 | 2.99 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.10 Other | | 0.07667 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850896 -395.9845 -395.9845 -201.58459 244.95177 19.05032 -868.75587 -395.9845 0 850900 -395.9868 -395.9868 -1008.857 -1481.2595 -255.32886 -1289.9826 -395.9868 0 851000 -395.98895 -395.98895 -15.762374 -22.825588 -22.608768 -1.8527652 -395.98895 0 851100 -395.98897 -395.98897 1.0281002 4.2732903 -0.0029891663 -1.1860005 -395.98897 0 851200 -395.98897 -395.98897 0.37362271 0.37388496 0.41112575 0.33585742 -395.98897 0 851300 -395.98897 -395.98897 0.010275419 -0.025871912 0.069764671 -0.013066501 -395.98897 0 851400 -395.98897 -395.98897 0.0039690351 0.015173125 0.0016605639 -0.0049265835 -395.98897 0 851500 -395.98897 -395.98897 0.00051876442 0.00065724547 0.00044466247 0.00045438532 -395.98897 0 851600 -395.98897 -395.98897 6.8542183e-07 3.7917399e-05 -4.1061666e-06 -3.1754967e-05 -395.98897 0 851700 -395.98897 -395.98897 3.4193569e-09 -2.4105468e-09 1.8836094e-09 1.0785008e-08 -395.98897 0 851732 -395.98897 -395.98897 1.5942354e-09 1.0118666e-08 1.6774174e-10 -5.5037021e-09 -395.98897 0 Loop time of 0.941035 on 1 procs for 836 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.984500936 -395.988974335 -395.988974335 Force two-norm initial, final = 0.81992 1.21087e-11 Force max component initial, final = 0.759326 8.83965e-12 Final line search alpha, max atom move = 1 8.83965e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78209 | 0.78209 | 0.78209 | 0.0 | 83.11 Neigh | 0.046638 | 0.046638 | 0.046638 | 0.0 | 4.96 Comm | 0.028337 | 0.028337 | 0.028337 | 0.0 | 3.01 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.09 Other | | 0.08294 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851732 -396.14688 -396.14688 -192.15121 310.55776 -3.2699111 -883.74149 -396.14688 0 851800 -396.15149 -396.15149 3.0620812 12.772704 23.296132 -26.882592 -396.15149 0 851900 -396.15165 -396.15165 -7.0033598 -16.812211 -4.2439151 0.046047134 -396.15165 0 852000 -396.15166 -396.15166 4.1206482 6.0098266 3.3686919 2.983426 -396.15166 0 852100 -396.15166 -396.15166 -0.0095053796 0.13382068 -0.00078416649 -0.16155265 -396.15166 0 852200 -396.15166 -396.15166 -0.020746526 -0.039003962 -0.021422226 -0.0018133905 -396.15166 0 852300 -396.15166 -396.15166 -0.00018884619 0.00091479953 0.00073538335 -0.0022167215 -396.15166 0 852400 -396.15166 -396.15166 -0.00023800731 -0.00011133177 -0.00010223361 -0.00050045656 -396.15166 0 852500 -396.15166 -396.15166 -3.5396332e-09 3.2948232e-07 1.138281e-08 -3.5148403e-07 -396.15166 0 852600 -396.15166 -396.15166 -4.5416067e-09 -9.1035055e-09 -9.1374096e-11 -4.4299404e-09 -396.15166 0 852607 -396.15166 -396.15166 -1.6958157e-09 -7.4253491e-10 -6.2816593e-09 1.9367472e-09 -396.15166 0 Loop time of 1.02741 on 1 procs for 875 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 = -396.146884963 -396.151659274 -396.151659274 Force two-norm initial, final = 0.852548 6.04706e-12 Force max component initial, final = 0.772219 5.48833e-12 Final line search alpha, max atom move = 1 5.48833e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84716 | 0.84716 | 0.84716 | 0.0 | 82.46 Neigh | 0.058376 | 0.058376 | 0.058376 | 0.0 | 5.68 Comm | 0.03103 | 0.03103 | 0.03103 | 0.0 | 3.02 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.09 Other | | 0.08971 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 111 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852607 -396.30989 -396.30989 -196.39138 340.76457 17.509254 -947.44795 -396.30989 0 852700 -396.31512 -396.31512 2.3925297 28.328856 16.245198 -37.396465 -396.31512 0 852800 -396.31519 -396.31519 -0.62684526 0.92165061 3.4855214 -6.2877078 -396.31519 0 852900 -396.31519 -396.31519 0.10635667 0.13906292 0.11614889 0.063858204 -396.31519 0 853000 -396.31519 -396.31519 -0.0075448855 -0.007407496 -0.0077992041 -0.0074279563 -396.31519 0 853100 -396.31519 -396.31519 7.6965457e-07 9.8925145e-07 1.5134957e-06 -1.9378346e-07 -396.31519 0 853200 -396.31519 -396.31519 -1.412567e-09 6.7223224e-08 -1.8391911e-08 -5.3069015e-08 -396.31519 0 853287 -396.31519 -396.31519 -1.1765149e-09 -1.2767882e-09 -1.485848e-09 -7.6690838e-10 -396.31519 0 Loop time of 0.800904 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 = -396.309891018 -396.315192184 -396.315192184 Force two-norm initial, final = 0.914503 2.64941e-12 Force max component initial, final = 0.827697 1.29789e-12 Final line search alpha, max atom move = 1 1.29789e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67019 | 0.67019 | 0.67019 | 0.0 | 83.68 Neigh | 0.034093 | 0.034093 | 0.034093 | 0.0 | 4.26 Comm | 0.023883 | 0.023883 | 0.023883 | 0.0 | 2.98 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.10 Other | | 0.07181 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853287 -396.46759 -396.46759 -252.42874 279.12676 54.043419 -1090.4564 -396.46759 0 853300 -396.47258 -396.47258 11.151635 -81.469921 -63.587683 178.51251 -396.47258 0 853400 -396.47387 -396.47387 25.122129 3.3412501 38.493795 33.531343 -396.47387 0 853500 -396.47389 -396.47389 -1.4228224 3.7523043 1.6929288 -9.7137003 -396.47389 0 853600 -396.47389 -396.47389 2.2401061 3.1733157 0.60251651 2.9444861 -396.47389 0 853700 -396.47389 -396.47389 0.03850211 0.11335698 -0.014545862 0.016695209 -396.47389 0 853800 -396.47389 -396.47389 0.028072936 0.014665112 0.040015154 0.029538542 -396.47389 0 853900 -396.47389 -396.47389 0.0015529429 -0.00075242459 0.00022114564 0.0051901075 -396.47389 0 854000 -396.47389 -396.47389 6.3704158e-05 0.0024849228 0.0022320872 -0.0045258975 -396.47389 0 854100 -396.47389 -396.47389 -1.1875412e-07 -3.096278e-07 3.4582889e-08 -8.1217463e-08 -396.47389 0 854126 -396.47389 -396.47389 -9.2972347e-09 -1.1641497e-08 -8.3899141e-09 -7.8602931e-09 -396.47389 0 Loop time of 0.977797 on 1 procs for 839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.467593615 -396.473891596 -396.473891596 Force two-norm initial, final = 1.01857 1.83834e-11 Force max component initial, final = 0.952423 1.01616e-11 Final line search alpha, max atom move = 1 1.01616e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80211 | 0.80211 | 0.80211 | 0.0 | 82.03 Neigh | 0.059593 | 0.059593 | 0.059593 | 0.0 | 6.09 Comm | 0.029617 | 0.029617 | 0.029617 | 0.0 | 3.03 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.03 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.10 Other | | 0.08528 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854126 -396.61706 -396.61706 -358.4201 69.248485 61.425635 -1205.9344 -396.61706 0 854200 -396.62361 -396.62361 45.543968 64.974836 52.092321 19.564747 -396.62361 0 854300 -396.62364 -396.62364 -1.8180025 1.0911299 -2.6614887 -3.8836487 -396.62364 0 854400 -396.62364 -396.62364 0.042046836 0.11826084 -0.57223935 0.58011902 -396.62364 0 854500 -396.62364 -396.62364 0.14912694 0.14265258 0.12737388 0.17735436 -396.62364 0 854600 -396.62364 -396.62364 -0.048537816 -0.046847906 -0.061529328 -0.037236215 -396.62364 0 854700 -396.62364 -396.62364 -0.00035218268 -0.00051635367 0.0002443265 -0.00078452086 -396.62364 0 854800 -396.62364 -396.62364 9.4834197e-05 0.00021997254 0.00056409203 -0.00049956198 -396.62364 0 854900 -396.62364 -396.62364 -1.0025345e-07 -4.9324194e-08 -1.0195195e-07 -1.4948419e-07 -396.62364 0 854973 -396.62364 -396.62364 8.6848997e-09 1.5137639e-09 1.3180878e-08 1.1360058e-08 -396.62364 0 Loop time of 0.948571 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.61705879 -396.623639482 -396.623639482 Force two-norm initial, final = 1.08987 2.00901e-11 Force max component initial, final = 1.05301 1.15054e-11 Final line search alpha, max atom move = 1 1.15054e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79923 | 0.79923 | 0.79923 | 0.0 | 84.26 Neigh | 0.036119 | 0.036119 | 0.036119 | 0.0 | 3.81 Comm | 0.027695 | 0.027695 | 0.027695 | 0.0 | 2.92 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.10 Other | | 0.08443 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854973 -396.7518 -396.7518 -363.72655 -210.9522 106.72066 -986.94809 -396.7518 0 855000 -396.75488 -396.75488 -5.2882651 -21.601236 0.8531847 4.883256 -396.75488 0 855100 -396.75514 -396.75514 6.826977 -32.758362 29.02912 24.210174 -396.75514 0 855200 -396.75515 -396.75515 1.5129628 2.1912109 1.765434 0.58224355 -396.75515 0 855300 -396.75515 -396.75515 2.0494466 1.5866309 3.1850247 1.3766844 -396.75515 0 855400 -396.75515 -396.75515 -0.7506523 -0.2209494 -1.4791152 -0.55189234 -396.75515 0 855500 -396.75515 -396.75515 -0.15594534 -0.19778514 -0.38825455 0.11820367 -396.75515 0 855600 -396.75515 -396.75515 -0.022469044 -0.059594768 -0.0013664017 -0.0064459621 -396.75515 0 855700 -396.75515 -396.75515 -0.0057811849 0.0074283858 -0.028968675 0.004196735 -396.75515 0 855790 -396.75515 -396.75515 -4.2430632e-06 0.00010360508 -0.00011077314 -5.561127e-06 -396.75515 0 Loop time of 0.951332 on 1 procs for 817 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 = -396.751795366 -396.755154773 -396.755154773 Force two-norm initial, final = 0.90875 1.3375e-07 Force max component initial, final = 0.861531 9.66578e-08 Final line search alpha, max atom move = 1 9.66578e-08 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78661 | 0.78661 | 0.78661 | 0.0 | 82.68 Neigh | 0.050794 | 0.050794 | 0.050794 | 0.0 | 5.34 Comm | 0.028629 | 0.028629 | 0.028629 | 0.0 | 3.01 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.09 Other | | 0.08423 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855790 -396.85551 -396.85551 -275.54526 -420.81428 205.2881 -611.10961 -396.85551 0 855800 -396.8562 -396.8562 -0.7359057 -91.320455 56.426743 32.685995 -396.8562 0 855900 -396.85651 -396.85651 11.602134 30.698807 3.9168672 0.19072833 -396.85651 0 856000 -396.85653 -396.85653 -0.91927783 -1.1609237 -0.38500456 -1.2119053 -396.85653 0 856100 -396.85653 -396.85653 -0.16876585 -0.03759487 -0.10769213 -0.36101056 -396.85653 0 856200 -396.85653 -396.85653 0.0098145999 0.0097104647 0.0053501721 0.014383163 -396.85653 0 856300 -396.85653 -396.85653 3.6656388e-05 1.2771137e-05 -6.8969494e-05 0.00016616752 -396.85653 0 856400 -396.85653 -396.85653 -7.0027285e-08 -3.958204e-07 -7.2669221e-07 9.1243075e-07 -396.85653 0 856500 -396.85653 -396.85653 -2.5362235e-09 -3.9635008e-09 -3.8016522e-09 1.564824e-10 -396.85653 0 856502 -396.85653 -396.85653 7.2876198e-10 1.2008527e-08 2.6464853e-09 -1.2468726e-08 -396.85653 0 Loop time of 0.820103 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 = -396.855513125 -396.856531156 -396.856531156 Force two-norm initial, final = 0.679483 1.58995e-11 Force max component initial, final = 0.533325 1.08823e-11 Final line search alpha, max atom move = 1 1.08823e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67341 | 0.67341 | 0.67341 | 0.0 | 82.11 Neigh | 0.050442 | 0.050442 | 0.050442 | 0.0 | 6.15 Comm | 0.024579 | 0.024579 | 0.024579 | 0.0 | 3.00 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.10 Other | | 0.07074 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 86 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856502 -396.92425 -396.92425 -209.75824 -556.02238 272.43966 -345.69201 -396.92425 0 856600 -396.92461 -396.92461 -2.6376173 -1.728034 -4.3496739 -1.8351439 -396.92461 0 856700 -396.92461 -396.92461 -3.0040204 -0.53873436 -4.8968038 -3.576523 -396.92461 0 856800 -396.92461 -396.92461 -1.7166611 -0.67433898 -2.0019595 -2.4736849 -396.92461 0 856900 -396.92462 -396.92462 0.81897411 0.77488241 1.3280116 0.35402835 -396.92462 0 857000 -396.92462 -396.92462 0.076734603 0.16047593 0.11851126 -0.048783382 -396.92462 0 857100 -396.92462 -396.92462 0.17188805 0.246274 0.098325307 0.17106485 -396.92462 0 857200 -396.92462 -396.92462 0.057780863 0.095347247 0.1430736 -0.065078252 -396.92462 0 857300 -396.92462 -396.92462 8.1991511e-05 0.00074205524 0.0014660669 -0.0019621476 -396.92462 0 857400 -396.92462 -396.92462 -3.363948e-07 -1.7040496e-06 4.2480856e-07 2.7005666e-07 -396.92462 0 857500 -396.92462 -396.92462 -4.5379346e-09 -1.6164542e-08 2.3752356e-08 -2.1201618e-08 -396.92462 0 857503 -396.92462 -396.92462 1.892195e-09 1.3104457e-08 1.6183437e-09 -9.0462156e-09 -396.92462 0 Loop time of 1.12807 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.924246289 -396.9246161 -396.9246161 Force two-norm initial, final = 0.620239 1.5319e-11 Force max component initial, final = 0.485165 1.14367e-11 Final line search alpha, max atom move = 1 1.14367e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97554 | 0.97554 | 0.97554 | 0.0 | 86.48 Neigh | 0.01604 | 0.01604 | 0.01604 | 0.0 | 1.42 Comm | 0.03202 | 0.03202 | 0.03202 | 0.0 | 2.84 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.10 Other | | 0.1031 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857503 -396.96239 -396.96239 -136.99044 -581.75707 328.11955 -157.33378 -396.96239 0 857600 -396.96258 -396.96258 -2.0405485 -3.2058254 -1.6460231 -1.2697969 -396.96258 0 857700 -396.96259 -396.96259 -0.42365988 -0.35450226 -2.6682298 1.7517524 -396.96259 0 857800 -396.96259 -396.96259 -0.40936181 -0.45539958 0.031756063 -0.80444192 -396.96259 0 857900 -396.96259 -396.96259 0.025506918 0.13099512 0.20725777 -0.26173214 -396.96259 0 858000 -396.96259 -396.96259 -0.00024913316 -2.2523296e-05 -0.00017258971 -0.00055228649 -396.96259 0 858100 -396.96259 -396.96259 -8.9952836e-07 4.9184693e-07 -1.42033e-06 -1.770102e-06 -396.96259 0 858200 -396.96259 -396.96259 -1.678782e-08 8.4322139e-08 -2.2187607e-07 8.7190467e-08 -396.96259 0 858300 -396.96259 -396.96259 -1.0107231e-08 -1.4948405e-10 -3.5633221e-08 5.4610132e-09 -396.96259 0 858326 -396.96259 -396.96259 -6.6149908e-09 -6.5864033e-09 1.1972853e-09 -1.4455854e-08 -396.96259 0 Loop time of 0.906026 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.962387044 -396.962585918 -396.962585918 Force two-norm initial, final = 0.598911 1.50327e-11 Force max component initial, final = 0.507549 1.26112e-11 Final line search alpha, max atom move = 1 1.26112e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78912 | 0.78912 | 0.78912 | 0.0 | 87.10 Neigh | 0.0072782 | 0.0072782 | 0.0072782 | 0.0 | 0.80 Comm | 0.025421 | 0.025421 | 0.025421 | 0.0 | 2.81 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.09 Other | | 0.08319 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 858326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858326 -396.97431 -396.97431 -45.879155 -491.74957 391.165 -37.0529 -396.97431 0 858400 -396.97446 -396.97446 -0.93501488 -0.59972751 -2.2107118 0.0053946679 -396.97446 0 858500 -396.97446 -396.97446 -0.21512425 1.2128709 -0.76231615 -1.0959275 -396.97446 0 858600 -396.97446 -396.97446 0.11288113 0.050970926 0.1665079 0.12116456 -396.97446 0 858700 -396.97446 -396.97446 0.0035368668 0.003696781 0.0038909345 0.003022885 -396.97446 0 858800 -396.97446 -396.97446 4.1935731e-07 2.1072647e-07 5.6756874e-07 4.7977671e-07 -396.97446 0 858898 -396.97446 -396.97446 8.5224166e-10 3.0823186e-09 1.1836737e-08 -1.2362331e-08 -396.97446 0 Loop time of 0.621639 on 1 procs for 572 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 = -396.974314106 -396.974458113 -396.974458113 Force two-norm initial, final = 0.549168 2.37742e-11 Force max component initial, final = 0.428981 1.07841e-11 Final line search alpha, max atom move = 1 1.07841e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54369 | 0.54369 | 0.54369 | 0.0 | 87.46 Neigh | 0.0016818 | 0.0016818 | 0.0016818 | 0.0 | 0.27 Comm | 0.017518 | 0.017518 | 0.017518 | 0.0 | 2.82 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.09 Other | | 0.05807 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 858898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858898 -396.96208 -396.96208 42.315007 -350.45484 457.104 20.29586 -396.96208 0 858900 -396.9622 -396.9622 -5.0394171 -2.7740139 -12.121108 -0.2231293 -396.9622 0 859000 -396.9622 -396.9622 -0.97074958 -1.3644259 -0.97606957 -0.57175321 -396.9622 0 859100 -396.9622 -396.9622 -0.17764229 -0.68180892 0.13059193 0.018290109 -396.9622 0 859200 -396.9622 -396.9622 0.29535666 0.063709027 0.19306023 0.62930072 -396.9622 0 859300 -396.9622 -396.9622 0.0015137383 -0.0076068605 0.0058522061 0.0062958694 -396.9622 0 859400 -396.9622 -396.9622 -5.774079e-07 2.6800476e-05 3.6248924e-05 -6.4781624e-05 -396.9622 0 859489 -396.9622 -396.9622 1.835975e-07 4.11024e-07 2.6586075e-07 -1.2609223e-07 -396.9622 0 Loop time of 0.633344 on 1 procs for 591 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.962083235 -396.962202649 -396.962202649 Force two-norm initial, final = 0.50286 5.05676e-10 Force max component initial, final = 0.398745 3.58666e-10 Final line search alpha, max atom move = 1 3.58666e-10 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55466 | 0.55466 | 0.55466 | 0.0 | 87.58 Neigh | 0.0013249 | 0.0013249 | 0.0013249 | 0.0 | 0.21 Comm | 0.017721 | 0.017721 | 0.017721 | 0.0 | 2.80 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.10 Other | | 0.0589 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 859489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859489 -396.9268 -396.9268 132.43614 -203.71843 508.0146 93.012235 -396.9268 0 859500 -396.92691 -396.92691 30.935671 35.388515 17.005806 40.412691 -396.92691 0 859600 -396.92692 -396.92692 -0.14112002 -0.19068993 1.2282671 -1.4609372 -396.92692 0 859700 -396.92692 -396.92692 1.9180406 2.223321 2.7906171 0.74018359 -396.92692 0 859800 -396.92692 -396.92692 -0.057844955 -0.44101222 0.37470581 -0.10722846 -396.92692 0 859900 -396.92692 -396.92692 0.026856545 -0.10949079 0.0067413571 0.18331907 -396.92692 0 860000 -396.92692 -396.92692 4.9075892e-05 -0.00073413309 -0.00091342332 0.0017947841 -396.92692 0 860100 -396.92692 -396.92692 -4.5226976e-06 -9.7647108e-06 -8.8606389e-06 5.0572569e-06 -396.92692 0 860200 -396.92692 -396.92692 -7.0970396e-08 1.3946731e-08 1.7884345e-08 -2.4474226e-07 -396.92692 0 860214 -396.92692 -396.92692 -1.5351475e-07 -1.3639109e-07 2.9652645e-07 -6.206796e-07 -396.92692 0 Loop time of 0.773917 on 1 procs for 725 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.926799558 -396.926916414 -396.926916414 Force two-norm initial, final = 0.484576 6.14441e-10 Force max component initial, final = 0.443169 5.415e-10 Final line search alpha, max atom move = 1 5.415e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67598 | 0.67598 | 0.67598 | 0.0 | 87.35 Neigh | 0.0050719 | 0.0050719 | 0.0050719 | 0.0 | 0.66 Comm | 0.021746 | 0.021746 | 0.021746 | 0.0 | 2.81 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.10 Other | | 0.07018 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 860214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860214 -396.87301 -396.87301 256.8429 -42.192797 522.32816 290.39332 -396.87301 0 860300 -396.87334 -396.87334 11.688317 8.5555834 17.375481 9.1338872 -396.87334 0 860400 -396.87335 -396.87335 -0.61079533 2.4475581 -2.4481309 -1.8318133 -396.87335 0 860500 -396.87335 -396.87335 0.14999817 -0.26882838 -1.1030568 1.8218797 -396.87335 0 860600 -396.87335 -396.87335 -0.97775187 -1.3807469 -0.29779826 -1.2547105 -396.87335 0 860700 -396.87335 -396.87335 0.093626429 0.30237357 -0.31555179 0.29405751 -396.87335 0 860800 -396.87335 -396.87335 0.0040646381 0.0078321001 0.032216728 -0.027854914 -396.87335 0 860900 -396.87335 -396.87335 -0.002110767 -0.0078625078 -0.0062555745 0.0077857814 -396.87335 0 861000 -396.87335 -396.87335 3.5964783e-07 4.8221571e-06 3.0109025e-07 -4.0443038e-06 -396.87335 0 861100 -396.87335 -396.87335 -1.3876012e-08 -1.1588124e-08 5.9170478e-09 -3.5956961e-08 -396.87335 0 861158 -396.87335 -396.87335 -7.6445161e-10 -1.1729265e-11 -5.1130145e-10 -1.7703241e-09 -396.87335 0 Loop time of 1.06397 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 = -396.873013557 -396.873347748 -396.873347748 Force two-norm initial, final = 0.524826 2.21165e-12 Force max component initial, final = 0.455698 1.54465e-12 Final line search alpha, max atom move = 1 1.54465e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91442 | 0.91442 | 0.91442 | 0.0 | 85.94 Neigh | 0.02092 | 0.02092 | 0.02092 | 0.0 | 1.97 Comm | 0.03036 | 0.03036 | 0.03036 | 0.0 | 2.85 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.09 Other | | 0.09705 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 861158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861158 -396.81278 -396.81278 370.84856 73.35545 479.89147 559.29875 -396.81278 0 861200 -396.81406 -396.81406 -23.693708 -14.975499 -23.666457 -32.439167 -396.81406 0 861300 -396.81424 -396.81424 1.8830989 9.0253497 -8.2893943 4.9133413 -396.81424 0 861400 -396.81424 -396.81424 0.37510615 -1.4706718 2.3982592 0.19773112 -396.81424 0 861500 -396.81424 -396.81424 0.063726621 -0.057473159 0.051136793 0.19751623 -396.81424 0 861600 -396.81424 -396.81424 -0.00015562761 0.0046291957 -0.0031753665 -0.001920712 -396.81424 0 861700 -396.81424 -396.81424 -2.524164e-05 -0.00010121925 -0.00022375775 0.00024925207 -396.81424 0 861800 -396.81424 -396.81424 2.9357954e-07 2.8518407e-07 2.5313519e-07 3.4241937e-07 -396.81424 0 861900 -396.81424 -396.81424 -8.1573763e-09 -8.091901e-09 -3.2329293e-09 -1.3147299e-08 -396.81424 0 861939 -396.81424 -396.81424 -1.2444363e-09 7.0591957e-12 -1.7310313e-09 -2.0093369e-09 -396.81424 0 Loop time of 0.900857 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.812781474 -396.81424082 -396.81424082 Force two-norm initial, final = 0.656973 4.02794e-12 Force max component initial, final = 0.488045 1.75346e-12 Final line search alpha, max atom move = 1 1.75346e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75084 | 0.75084 | 0.75084 | 0.0 | 83.35 Neigh | 0.041267 | 0.041267 | 0.041267 | 0.0 | 4.58 Comm | 0.026791 | 0.026791 | 0.026791 | 0.0 | 2.97 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.09 Other | | 0.08097 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861939 -396.75845 -396.75845 245.50571 -171.61405 376.95804 531.17314 -396.75845 0 862000 -396.7598 -396.7598 16.966208 47.052649 20.629489 -16.783513 -396.7598 0 862100 -396.75985 -396.75985 -2.4814464 -3.9078586 -2.8921705 -0.64431004 -396.75985 0 862200 -396.75985 -396.75985 -0.92926881 0.14703897 -2.0566732 -0.87817223 -396.75985 0 862300 -396.75985 -396.75985 -2.1471649 -3.5635535 -1.1944006 -1.6835407 -396.75985 0 862400 -396.75985 -396.75985 -0.0048118293 -0.020605461 0.00044091669 0.005729056 -396.75985 0 862500 -396.75985 -396.75985 0.0048269498 0.0044878414 0.0043212775 0.0056717304 -396.75985 0 862600 -396.75985 -396.75985 0.00010539188 0.0013527253 0.00064444933 -0.001680999 -396.75985 0 862700 -396.75985 -396.75985 -4.5864291e-09 4.3352475e-07 -1.8492621e-06 1.4019781e-06 -396.75985 0 862800 -396.75985 -396.75985 -3.8152202e-08 -7.2843189e-08 -2.8893362e-08 -1.2720056e-08 -396.75985 0 862894 -396.75985 -396.75985 6.1075437e-10 1.3783855e-09 -2.5041158e-09 2.9579934e-09 -396.75985 0 Loop time of 1.02903 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.758450354 -396.759847791 -396.759847791 Force two-norm initial, final = 0.598879 5.08477e-12 Force max component initial, final = 0.463643 2.58178e-12 Final line search alpha, max atom move = 1 2.58178e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87538 | 0.87538 | 0.87538 | 0.0 | 85.07 Neigh | 0.0306 | 0.0306 | 0.0306 | 0.0 | 2.97 Comm | 0.029992 | 0.029992 | 0.029992 | 0.0 | 2.91 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.09 Other | | 0.09191 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862894 -396.71044 -396.71044 80.830329 -403.70186 266.10985 380.08299 -396.71044 0 862900 -396.71093 -396.71093 32.601121 41.221669 24.889942 31.691753 -396.71093 0 863000 -396.71118 -396.71118 -0.039166747 -1.2123009 -1.5346311 2.6294318 -396.71118 0 863100 -396.71118 -396.71118 0.61941531 0.30391909 -0.31936762 1.8736945 -396.71118 0 863200 -396.71118 -396.71118 -0.087484866 1.3353072 -0.39729054 -1.2004712 -396.71118 0 863300 -396.71118 -396.71118 0.032704368 0.11444078 0.11399169 -0.13031936 -396.71118 0 863400 -396.71118 -396.71118 -0.0026075985 -0.0037396738 -0.0037875386 -0.00029558313 -396.71118 0 863429 -396.71118 -396.71118 0.00029756604 0.00051129538 0.00048904036 -0.00010763762 -396.71118 0 Loop time of 0.583082 on 1 procs for 535 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 = -396.710444033 -396.71118296 -396.71118296 Force two-norm initial, final = 0.542283 1.03663e-06 Force max component initial, final = 0.352456 4.46565e-07 Final line search alpha, max atom move = 1 4.46565e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49633 | 0.49633 | 0.49633 | 0.0 | 85.12 Neigh | 0.016257 | 0.016257 | 0.016257 | 0.0 | 2.79 Comm | 0.017081 | 0.017081 | 0.017081 | 0.0 | 2.93 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.10 Other | | 0.05274 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 863429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863429 -396.67208 -396.67208 19.145242 -371.44469 166.0423 262.83813 -396.67208 0 863500 -396.67244 -396.67244 -6.3828544 -3.5602542 -7.7195713 -7.8687377 -396.67244 0 863600 -396.67244 -396.67244 -2.1306109 -2.6272404 -2.1735314 -1.5910608 -396.67244 0 863700 -396.67244 -396.67244 -1.1378365 -0.38494187 -1.47364 -1.5549278 -396.67244 0 863800 -396.67244 -396.67244 1.5087258 -4.1811975 2.7057441 6.0016306 -396.67244 0 863900 -396.67244 -396.67244 -0.7824244 -1.3905541 -0.042706343 -0.91401275 -396.67244 0 864000 -396.67244 -396.67244 -0.049811014 -0.040164029 0.035587925 -0.14485694 -396.67244 0 864100 -396.67244 -396.67244 -0.1657415 -0.38389615 0.024737304 -0.13806566 -396.67244 0 864200 -396.67244 -396.67244 -0.00030432841 -0.0018870234 0.013292325 -0.012318287 -396.67244 0 864300 -396.67244 -396.67244 6.8502246e-06 1.7030686e-05 -4.3579384e-06 7.8779257e-06 -396.67244 0 864400 -396.67244 -396.67244 -4.1143994e-09 -1.8406311e-10 -1.5668609e-08 3.5094739e-09 -396.67244 0 864417 -396.67244 -396.67244 -6.2523642e-09 -8.5230256e-09 -3.4451687e-09 -6.7888984e-09 -396.67244 0 Loop time of 1.1187 on 1 procs for 988 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.672084328 -396.672444508 -396.672444508 Force two-norm initial, final = 0.425767 1.11564e-11 Force max component initial, final = 0.324325 7.44402e-12 Final line search alpha, max atom move = 1 7.44402e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96774 | 0.96774 | 0.96774 | 0.0 | 86.51 Neigh | 0.013307 | 0.013307 | 0.013307 | 0.0 | 1.19 Comm | 0.032084 | 0.032084 | 0.032084 | 0.0 | 2.87 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.10 Other | | 0.1042 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 864417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864417 -396.64926 -396.64926 -4.8208014 -221.18648 63.695557 143.02852 -396.64926 0 864500 -396.64936 -396.64936 1.9739181 5.6670179 1.9169311 -1.6621949 -396.64936 0 864600 -396.64936 -396.64936 -0.39063924 -0.49099471 -0.44842562 -0.2324974 -396.64936 0 864700 -396.64936 -396.64936 -0.19417714 -0.040068237 -0.066199261 -0.47626393 -396.64936 0 864800 -396.64936 -396.64936 0.032253365 -0.029981289 0.096836525 0.029904861 -396.64936 0 864900 -396.64936 -396.64936 0.06755879 0.41706804 -0.11367775 -0.10071393 -396.64936 0 865000 -396.64936 -396.64936 0.018881491 0.037709118 0.04833758 -0.029402225 -396.64936 0 865100 -396.64936 -396.64936 0.0066452251 0.0077680314 0.0065468913 0.0056207525 -396.64936 0 865200 -396.64936 -396.64936 -1.6887147e-05 3.3451381e-05 9.9130939e-05 -0.00018324376 -396.64936 0 865300 -396.64936 -396.64936 -1.0185395e-06 -3.7953054e-06 6.289231e-07 1.1076385e-07 -396.64936 0 865388 -396.64936 -396.64936 -5.731661e-09 -1.4745106e-07 1.3613773e-07 -5.8816509e-09 -396.64936 0 Loop time of 1.0457 on 1 procs for 971 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.649259388 -396.649364715 -396.649364715 Force two-norm initial, final = 0.237867 1.79694e-10 Force max component initial, final = 0.193138 1.28773e-10 Final line search alpha, max atom move = 1 1.28773e-10 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91085 | 0.91085 | 0.91085 | 0.0 | 87.11 Neigh | 0.0067217 | 0.0067217 | 0.0067217 | 0.0 | 0.64 Comm | 0.029891 | 0.029891 | 0.029891 | 0.0 | 2.86 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.10 Other | | 0.09704 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 865388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865388 -396.64548 -396.64548 -22.683368 -32.79626 -42.4479 7.1940565 -396.64548 0 865400 -396.64549 -396.64549 -1.4887682 2.2679786 -2.1742088 -4.5600745 -396.64549 0 865500 -396.64549 -396.64549 5.9131051 4.8280238 7.0090985 5.902193 -396.64549 0 865600 -396.64549 -396.64549 0.005978277 0.044261956 0.031353592 -0.057680717 -396.64549 0 865700 -396.64549 -396.64549 0.00050122495 -0.00024686854 0.0012338946 0.00051664882 -396.64549 0 865800 -396.64549 -396.64549 4.0935757e-06 1.6084378e-06 2.6976261e-06 7.9746631e-06 -396.64549 0 865810 -396.64549 -396.64549 2.9713032e-08 9.7129766e-07 1.1315302e-06 -2.0136887e-06 -396.64549 0 Loop time of 0.45248 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.645475976 -396.6454925 -396.6454925 Force two-norm initial, final = 0.0486034 2.3959e-09 Force max component initial, final = 0.0370657 1.75831e-09 Final line search alpha, max atom move = 1 1.75831e-09 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39191 | 0.39191 | 0.39191 | 0.0 | 86.61 Neigh | 0.0052071 | 0.0052071 | 0.0052071 | 0.0 | 1.15 Comm | 0.01302 | 0.01302 | 0.01302 | 0.0 | 2.88 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.10 Other | | 0.0418 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 865810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865810 -396.66062 -396.66062 -47.773397 150.4428 -149.45874 -144.30426 -396.66062 0 865900 -396.66077 -396.66077 -4.8699707 -3.2935421 -19.401149 8.0847786 -396.66077 0 866000 -396.66077 -396.66077 -0.33760827 3.5631946 -1.1875377 -3.3884817 -396.66077 0 866100 -396.66077 -396.66077 -0.16103238 0.053064511 -0.44019816 -0.095963478 -396.66077 0 866200 -396.66077 -396.66077 0.0082697344 0.0081822425 0.0080043216 0.0086226391 -396.66077 0 866300 -396.66077 -396.66077 -0.00010133569 -0.00019375031 -7.4966141e-05 -3.5290619e-05 -396.66077 0 866400 -396.66077 -396.66077 2.8712705e-08 5.9864529e-08 1.4894023e-07 -1.2266664e-07 -396.66077 0 866419 -396.66077 -396.66077 2.4139092e-08 5.7826455e-08 1.076236e-08 3.82846e-09 -396.66077 0 Loop time of 0.696866 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.660620261 -396.660774192 -396.660774192 Force two-norm initial, final = 0.226735 6.47283e-11 Force max component initial, final = 0.131365 5.04849e-11 Final line search alpha, max atom move = 1 5.04849e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57845 | 0.57845 | 0.57845 | 0.0 | 83.01 Neigh | 0.034124 | 0.034124 | 0.034124 | 0.0 | 4.90 Comm | 0.021129 | 0.021129 | 0.021129 | 0.0 | 3.03 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.09 Other | | 0.06239 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 60 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 : 866419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866419 -396.69145 -396.69145 -98.557133 270.42152 -256.03981 -310.0531 -396.69145 0 866500 -396.69196 -396.69196 -12.204846 -25.570508 -4.9804258 -6.0636034 -396.69196 0 866600 -396.69198 -396.69198 2.5716277 1.350527 3.1027858 3.2615704 -396.69198 0 866700 -396.69198 -396.69198 -1.955405 -4.2816916 -0.1672909 -1.4172325 -396.69198 0 866800 -396.69198 -396.69198 0.67805664 1.6401074 -0.75641788 1.1504804 -396.69198 0 866900 -396.69198 -396.69198 0.23008263 -0.45446822 1.9225538 -0.77783771 -396.69198 0 867000 -396.69198 -396.69198 0.022805956 -0.076517189 -0.0013963974 0.14633145 -396.69198 0 867100 -396.69198 -396.69198 0.0073924812 0.031177139 0.010433903 -0.019433599 -396.69198 0 867200 -396.69198 -396.69198 -7.1599542e-05 -0.00042299902 0.00060422029 -0.0003960199 -396.69198 0 867300 -396.69198 -396.69198 -1.46615e-06 -7.9988338e-07 -2.1446511e-06 -1.4539156e-06 -396.69198 0 867400 -396.69198 -396.69198 2.6204363e-09 3.3585179e-09 3.5025259e-09 1.000265e-09 -396.69198 0 867500 -396.69198 -396.69198 1.7912545e-08 -1.1735193e-08 2.4199388e-08 4.1273442e-08 -396.69198 0 867523 -396.69198 -396.69198 -1.3844796e-08 -2.1410633e-08 -3.1248368e-10 -1.9811271e-08 -396.69198 0 Loop time of 1.19663 on 1 procs for 1104 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.691452416 -396.691983142 -396.691983142 Force two-norm initial, final = 0.427972 2.57074e-11 Force max component initial, final = 0.270718 1.86885e-11 Final line search alpha, max atom move = 1 1.86885e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0262 | 1.0262 | 1.0262 | 0.0 | 85.76 Neigh | 0.024374 | 0.024374 | 0.024374 | 0.0 | 2.04 Comm | 0.034644 | 0.034644 | 0.034644 | 0.0 | 2.90 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.0012486 | 0.0012486 | 0.0012486 | 0.0 | 0.10 Other | | 0.1099 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 43 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 : 867523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867523 -396.73401 -396.73401 -222.61164 201.01926 -368.68716 -500.16701 -396.73401 0 867600 -396.73518 -396.73518 -18.86601 -31.39034 -3.701795 -21.505895 -396.73518 0 867700 -396.73521 -396.73521 -1.0964242 -5.2705769 -5.0582984 7.0396026 -396.73521 0 867800 -396.73522 -396.73522 4.9160061 5.2123896 6.1397274 3.3959013 -396.73522 0 867900 -396.73522 -396.73522 -5.03123 -2.4279786 -5.8218174 -6.8438942 -396.73522 0 868000 -396.73522 -396.73522 -0.13870189 -0.11787995 -0.18322722 -0.11499849 -396.73522 0 868100 -396.73522 -396.73522 -0.0053238096 -0.0086118299 -0.0022313059 -0.005128293 -396.73522 0 868200 -396.73522 -396.73522 -3.2555612e-05 -3.3862999e-05 -2.9811523e-05 -3.3992314e-05 -396.73522 0 868270 -396.73522 -396.73522 -2.2601414e-06 -2.5539213e-06 -1.9224924e-06 -2.3040105e-06 -396.73522 0 Loop time of 0.847659 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.734008324 -396.735217963 -396.735217963 Force two-norm initial, final = 0.579094 4.77945e-09 Force max component initial, final = 0.436664 2.22878e-09 Final line search alpha, max atom move = 1 2.22878e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69641 | 0.69641 | 0.69641 | 0.0 | 82.16 Neigh | 0.049081 | 0.049081 | 0.049081 | 0.0 | 5.79 Comm | 0.025997 | 0.025997 | 0.025997 | 0.0 | 3.07 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.09 Other | | 0.07524 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 93 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868270 -396.78736 -396.78736 -400.72865 -55.998732 -487.17773 -659.00949 -396.78736 0 868300 -396.78896 -396.78896 -8.8550213 23.412199 -69.666703 19.689441 -396.78896 0 868400 -396.78924 -396.78924 -2.0780649 -3.5315897 7.2976252 -10.00023 -396.78924 0 868500 -396.78924 -396.78924 2.8267863 3.8193787 2.342372 2.3186081 -396.78924 0 868600 -396.78924 -396.78924 1.3025568 1.2938337 1.3831887 1.2306481 -396.78924 0 868700 -396.78924 -396.78924 -0.046278507 -0.11959805 0.13343719 -0.15267466 -396.78924 0 868800 -396.78924 -396.78924 0.00031282639 -0.0047999195 0.0043922105 0.0013461881 -396.78924 0 868900 -396.78924 -396.78924 4.0844791e-07 1.763884e-05 2.7125794e-06 -1.9126075e-05 -396.78924 0 869000 -396.78924 -396.78924 -9.2512227e-08 -1.5528938e-06 -1.9709267e-06 3.2462838e-06 -396.78924 0 869066 -396.78924 -396.78924 5.6815019e-10 -2.4455364e-10 -7.1255148e-10 2.6615557e-09 -396.78924 0 Loop time of 0.885225 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.787360751 -396.789244165 -396.789244165 Force two-norm initial, final = 0.729763 3.64887e-12 Force max component initial, final = 0.575217 2.32303e-12 Final line search alpha, max atom move = 1 2.32303e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74022 | 0.74022 | 0.74022 | 0.0 | 83.62 Neigh | 0.036363 | 0.036363 | 0.036363 | 0.0 | 4.11 Comm | 0.026936 | 0.026936 | 0.026936 | 0.0 | 3.04 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.10 Other | | 0.08066 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869066 -396.84534 -396.84534 -325.78159 35.266431 -566.60647 -446.00473 -396.84534 0 869100 -396.84598 -396.84598 -46.32865 -38.01859 -22.708836 -78.258525 -396.84598 0 869200 -396.84607 -396.84607 6.6144832 8.0907835 15.243422 -3.4907559 -396.84607 0 869300 -396.84607 -396.84607 0.076760822 0.80753164 -1.4997633 0.92251417 -396.84607 0 869400 -396.84607 -396.84607 -0.171711 -0.091616647 -0.11751996 -0.30599639 -396.84607 0 869500 -396.84607 -396.84607 -0.0074197071 -0.0079640431 -0.0044369157 -0.0098581625 -396.84607 0 869600 -396.84607 -396.84607 -4.7558734e-07 6.074237e-06 -1.764324e-05 1.0142241e-05 -396.84607 0 869700 -396.84607 -396.84607 -6.9398124e-08 -1.7742697e-07 -4.8225234e-08 1.7457829e-08 -396.84607 0 869703 -396.84607 -396.84607 -5.9724663e-08 -7.5456204e-08 -5.812417e-08 -4.5593615e-08 -396.84607 0 Loop time of 0.732178 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 = -396.845340341 -396.846068571 -396.846068571 Force two-norm initial, final = 0.635472 1.04013e-10 Force max component initial, final = 0.494402 6.58144e-11 Final line search alpha, max atom move = 1 6.58144e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60354 | 0.60354 | 0.60354 | 0.0 | 82.43 Neigh | 0.038693 | 0.038693 | 0.038693 | 0.0 | 5.28 Comm | 0.022481 | 0.022481 | 0.022481 | 0.0 | 3.07 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.09 Other | | 0.06665 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869703 -396.8891 -396.8891 -159.29009 267.46525 -586.68175 -158.65378 -396.8891 0 869800 -396.88928 -396.88928 0.79818215 2.3960118 0.38925417 -0.3907195 -396.88928 0 869900 -396.88928 -396.88928 -0.029648638 -0.020259468 -0.12684349 0.058157043 -396.88928 0 870000 -396.88928 -396.88928 -0.024721527 -0.11731285 0.016628466 0.026519802 -396.88928 0 870100 -396.88928 -396.88928 -0.00017141833 -0.0010677152 0.0011067209 -0.00055326067 -396.88928 0 870200 -396.88928 -396.88928 2.9919095e-06 2.9070885e-06 3.078594e-06 2.9900458e-06 -396.88928 0 870300 -396.88928 -396.88928 1.1302548e-09 9.6022072e-10 3.2597041e-09 -8.2916048e-10 -396.88928 0 870366 -396.88928 -396.88928 -5.2016782e-10 -5.9117617e-10 -1.3421003e-09 3.72773e-10 -396.88928 0 Loop time of 0.70787 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 = -396.889102114 -396.889284005 -396.889284005 Force two-norm initial, final = 0.579595 2.4067e-12 Force max component initial, final = 0.511804 1.17112e-12 Final line search alpha, max atom move = 1 1.17112e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6147 | 0.6147 | 0.6147 | 0.0 | 86.84 Neigh | 0.0045292 | 0.0045292 | 0.0045292 | 0.0 | 0.64 Comm | 0.020355 | 0.020355 | 0.020355 | 0.0 | 2.88 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.10 Other | | 0.06744 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 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 : 870366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870366 -396.90955 -396.90955 -61.849468 418.05239 -558.87564 -44.725163 -396.90955 0 870400 -396.90973 -396.90973 -2.3932594 -6.2386728 -1.6015522 0.66044662 -396.90973 0 870500 -396.90973 -396.90973 -0.6045222 0.5744761 -1.4193412 -0.96870153 -396.90973 0 870600 -396.90973 -396.90973 -0.027761982 -0.01651205 -0.029519203 -0.037254695 -396.90973 0 870700 -396.90973 -396.90973 -0.0025661107 -0.0038228813 -0.00209391 -0.0017815408 -396.90973 0 870800 -396.90973 -396.90973 -7.6428475e-08 2.666291e-06 -2.8310032e-06 -6.4573281e-08 -396.90973 0 870900 -396.90973 -396.90973 8.1713085e-10 9.0531041e-10 3.2458322e-10 1.2214989e-09 -396.90973 0 870933 -396.90973 -396.90973 -7.3777877e-10 -1.9615396e-09 -2.0016906e-09 1.7498939e-09 -396.90973 0 Loop time of 0.604304 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.909550433 -396.909727204 -396.909727204 Force two-norm initial, final = 0.610186 3.55561e-12 Force max component initial, final = 0.487494 1.74665e-12 Final line search alpha, max atom move = 1 1.74665e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52546 | 0.52546 | 0.52546 | 0.0 | 86.95 Neigh | 0.0020533 | 0.0020533 | 0.0020533 | 0.0 | 0.34 Comm | 0.017627 | 0.017627 | 0.017627 | 0.0 | 2.92 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.11 Other | | 0.05838 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 870933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870933 -396.90427 -396.90427 14.751924 536.63452 -505.47927 13.100526 -396.90427 0 871000 -396.90446 -396.90446 0.82492889 -0.41468847 -0.62218531 3.5116604 -396.90446 0 871100 -396.90446 -396.90446 -0.048324187 -0.14991877 -0.17222694 0.17717315 -396.90446 0 871200 -396.90446 -396.90446 -0.15173786 -0.045473909 -0.20839333 -0.20134635 -396.90446 0 871300 -396.90446 -396.90446 -0.0019813254 0.0091921872 0.00093466553 -0.016070829 -396.90446 0 871400 -396.90446 -396.90446 -0.00024743403 -0.00023015423 -0.0002982233 -0.00021392456 -396.90446 0 871446 -396.90446 -396.90446 9.6958228e-06 1.157998e-05 1.6761974e-05 7.4551426e-07 -396.90446 0 Loop time of 0.55384 on 1 procs for 513 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.904265108 -396.904456647 -396.904456647 Force two-norm initial, final = 0.64316 2.78663e-07 Force max component initial, final = 0.468073 6.26274e-08 Final line search alpha, max atom move = 1 6.26274e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48228 | 0.48228 | 0.48228 | 0.0 | 87.08 Neigh | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.15 Comm | 0.016071 | 0.016071 | 0.016071 | 0.0 | 2.90 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.10 Other | | 0.05401 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871446 -396.87161 -396.87161 88.052094 612.47391 -446.56905 98.251418 -396.87161 0 871500 -396.87183 -396.87183 6.1939343 18.879237 2.4603499 -2.7577842 -396.87183 0 871600 -396.87183 -396.87183 0.33398972 0.71068437 -0.31419324 0.60547802 -396.87183 0 871700 -396.87183 -396.87183 0.02396572 -0.0046897852 0.016060345 0.060526602 -396.87183 0 871800 -396.87183 -396.87183 3.805679e-06 -6.8250046e-06 3.8409534e-05 -2.0167493e-05 -396.87183 0 871900 -396.87183 -396.87183 9.5660225e-07 -1.881918e-06 -2.6376499e-06 7.3893746e-06 -396.87183 0 871997 -396.87183 -396.87183 1.3398825e-09 5.1990741e-09 4.8990306e-09 -6.0784573e-09 -396.87183 0 Loop time of 0.566979 on 1 procs for 551 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 = -396.871612221 -396.871828283 -396.871828283 Force two-norm initial, final = 0.666815 9.84481e-12 Force max component initial, final = 0.534228 5.30212e-12 Final line search alpha, max atom move = 1 5.30212e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4885 | 0.4885 | 0.4885 | 0.0 | 86.16 Neigh | 0.0073345 | 0.0073345 | 0.0073345 | 0.0 | 1.29 Comm | 0.016578 | 0.016578 | 0.016578 | 0.0 | 2.92 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.10 Other | | 0.05391 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871997 -396.8089 -396.8089 141.50753 593.51428 -393.00199 224.01031 -396.8089 0 872000 -396.80908 -396.80908 14.332872 12.138391 24.731618 6.1286062 -396.80908 0 872100 -396.80916 -396.80916 -1.3930302 -4.0871399 -1.1621733 1.0702225 -396.80916 0 872200 -396.80916 -396.80916 0.42224304 -0.96834854 -0.29069296 2.5257706 -396.80916 0 872300 -396.80916 -396.80916 -0.11848174 -0.50720762 0.74430923 -0.59254683 -396.80916 0 872400 -396.80916 -396.80916 0.007092992 0.026916986 -0.031438067 0.025800057 -396.80916 0 872444 -396.80916 -396.80916 0.11987224 0.15477469 0.1100134 0.094828642 -396.80916 0 Loop time of 0.475408 on 1 procs for 447 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 = -396.808901541 -396.809162108 -396.809162108 Force two-norm initial, final = 0.651475 0.000185499 Force max component initial, final = 0.517722 0.000134969 Final line search alpha, max atom move = 1 0.000134969 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40311 | 0.40311 | 0.40311 | 0.0 | 84.79 Neigh | 0.013122 | 0.013122 | 0.013122 | 0.0 | 2.76 Comm | 0.01418 | 0.01418 | 0.01418 | 0.0 | 2.98 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.10 Other | | 0.04442 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 872444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872444 -396.71363 -396.71363 166.44343 466.121 -339.15539 372.36468 -396.71363 0 872500 -396.71411 -396.71411 -9.4338598 -19.667458 -7.5313122 -1.1028088 -396.71411 0 872600 -396.71412 -396.71412 -0.074845994 -0.31767844 -0.20510523 0.29824569 -396.71412 0 872700 -396.71412 -396.71412 -0.017719254 0.05426236 -0.12256256 0.015142439 -396.71412 0 872800 -396.71412 -396.71412 -5.1730051e-05 7.0696304e-05 0.0013338429 -0.0015597294 -396.71412 0 872900 -396.71412 -396.71412 1.0662649e-07 1.1393945e-07 1.0365877e-07 1.0228125e-07 -396.71412 0 873000 -396.71412 -396.71412 -1.5716496e-08 2.777892e-08 -3.44899e-08 -4.0438508e-08 -396.71412 0 873081 -396.71412 -396.71412 6.6952995e-11 1.3279749e-09 -2.7382738e-10 -8.5328856e-10 -396.71412 0 Loop time of 0.70241 on 1 procs for 637 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 = -396.713629678 -396.714116686 -396.714116686 Force two-norm initial, final = 0.602336 2.1087e-12 Force max component initial, final = 0.406636 1.1583e-12 Final line search alpha, max atom move = 1 1.1583e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59623 | 0.59623 | 0.59623 | 0.0 | 84.88 Neigh | 0.017691 | 0.017691 | 0.017691 | 0.0 | 2.52 Comm | 0.021005 | 0.021005 | 0.021005 | 0.0 | 2.99 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.10 Other | | 0.06663 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 873081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873081 -396.58717 -396.58717 189.71548 256.29365 -267.42767 580.28044 -396.58717 0 873100 -396.58847 -396.58847 25.201706 50.112108 10.638158 14.854851 -396.58847 0 873200 -396.58868 -396.58868 -0.40815601 -1.2074917 4.7637829 -4.7807591 -396.58868 0 873300 -396.58868 -396.58868 0.52108434 3.5566098 -0.38906098 -1.6042958 -396.58868 0 873400 -396.58868 -396.58868 -0.024421452 -0.19320905 -0.49279383 0.61273853 -396.58868 0 873500 -396.58868 -396.58868 -0.1568835 0.2728123 -0.69039058 -0.05307223 -396.58868 0 873600 -396.58868 -396.58868 0.0033636317 0.013102482 0.014706766 -0.017718353 -396.58868 0 873700 -396.58868 -396.58868 0.00018107718 0.00016771952 0.00017038435 0.00020512767 -396.58868 0 873800 -396.58868 -396.58868 2.1966592e-07 2.3047744e-06 -2.0167196e-07 -1.4441047e-06 -396.58868 0 873828 -396.58868 -396.58868 -2.0928533e-06 -8.5677209e-08 -3.3374359e-06 -2.8554469e-06 -396.58868 0 Loop time of 0.814496 on 1 procs for 747 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 = -396.587171226 -396.588680134 -396.588680134 Force two-norm initial, final = 0.615775 3.83951e-09 Force max component initial, final = 0.506285 2.913e-09 Final line search alpha, max atom move = 1 2.913e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67721 | 0.67721 | 0.67721 | 0.0 | 83.14 Neigh | 0.036908 | 0.036908 | 0.036908 | 0.0 | 4.53 Comm | 0.024985 | 0.024985 | 0.024985 | 0.0 | 3.07 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.10 Other | | 0.07444 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873828 -396.43845 -396.43845 222.1751 -9.8105624 -184.87666 861.21254 -396.43845 0 873900 -396.4429 -396.4429 -37.089109 -30.113117 -57.037466 -24.116745 -396.4429 0 874000 -396.44296 -396.44296 0.63768986 -4.2219814 3.0420358 3.0930152 -396.44296 0 874100 -396.44296 -396.44296 0.12482378 0.22606884 0.11324138 0.035161126 -396.44296 0 874195 -396.44296 -396.44296 0.00050183537 -0.039301769 -0.028485644 0.069292919 -396.44296 0 Loop time of 0.426591 on 1 procs for 367 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.438453045 -396.442962055 -396.442962055 Force two-norm initial, final = 0.800747 8.21933e-05 Force max component initial, final = 0.751519 6.04535e-05 Final line search alpha, max atom move = 1 6.04535e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33266 | 0.33266 | 0.33266 | 0.0 | 77.98 Neigh | 0.042815 | 0.042815 | 0.042815 | 0.0 | 10.04 Comm | 0.014062 | 0.014062 | 0.014062 | 0.0 | 3.30 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.09 Other | | 0.0366 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 83 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874195 -396.28277 -396.28277 194.62928 -248.80245 -132.10044 964.79072 -396.28277 0 874200 -396.28685 -396.28685 -310.2977 -105.72828 -364.06191 -461.1029 -396.28685 0 874300 -396.28909 -396.28909 7.1052628 10.824627 6.4059915 4.0851697 -396.28909 0 874400 -396.28909 -396.28909 -0.86994897 0.59118545 -1.372223 -1.8288094 -396.28909 0 874500 -396.28909 -396.28909 0.71393061 1.3872108 0.34544459 0.40913641 -396.28909 0 874600 -396.28909 -396.28909 -0.00042893483 -0.00036804074 0.0006893641 -0.0016081279 -396.28909 0 874700 -396.28909 -396.28909 0.00033468046 0.00021788339 0.00014712852 0.00063902945 -396.28909 0 874800 -396.28909 -396.28909 -6.764538e-08 1.4787594e-08 -1.3629631e-07 -8.1427424e-08 -396.28909 0 874900 -396.28909 -396.28909 -2.9910895e-08 -2.7949456e-08 -2.3086403e-08 -3.8696826e-08 -396.28909 0 874915 -396.28909 -396.28909 6.5293393e-10 -6.0792711e-10 -1.1196924e-10 2.6786981e-09 -396.28909 0 Loop time of 0.799972 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 = -396.282772752 -396.289090066 -396.289090066 Force two-norm initial, final = 0.914896 4.38391e-12 Force max component initial, final = 0.842155 2.33755e-12 Final line search alpha, max atom move = 1 2.33755e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6674 | 0.6674 | 0.6674 | 0.0 | 83.43 Neigh | 0.03351 | 0.03351 | 0.03351 | 0.0 | 4.19 Comm | 0.024233 | 0.024233 | 0.024233 | 0.0 | 3.03 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.09 Other | | 0.07393 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874915 -396.12719 -396.12719 161.74152 -345.33303 -70.198117 900.7557 -396.12719 0 875000 -396.13314 -396.13314 31.014866 -10.962927 36.02218 67.985345 -396.13314 0 875100 -396.13321 -396.13321 -4.4120184 -7.2108395 -6.2607218 0.23550607 -396.13321 0 875200 -396.13322 -396.13322 0.27490501 1.7441129 -1.1749682 0.25557034 -396.13322 0 875300 -396.13322 -396.13322 0.81799126 0.46822593 1.4806318 0.50511606 -396.13322 0 875400 -396.13322 -396.13322 0.26614363 0.35610746 0.093807671 0.34851576 -396.13322 0 875500 -396.13322 -396.13322 0.23139348 0.51557783 -0.007748505 0.18635112 -396.13322 0 875600 -396.13322 -396.13322 0.06187731 0.10879215 0.043666354 0.033173423 -396.13322 0 875700 -396.13322 -396.13322 7.7541044e-05 4.6986414e-05 0.0001024362 8.3200521e-05 -396.13322 0 875800 -396.13322 -396.13322 1.0396374e-08 -6.1630665e-08 4.306318e-08 4.9756607e-08 -396.13322 0 875900 -396.13322 -396.13322 3.0709165e-10 2.9468058e-09 -4.051419e-10 -1.6203889e-09 -396.13322 0 875974 -396.13322 -396.13322 -4.1234704e-10 2.480472e-11 -5.7472771e-10 -6.8711813e-10 -396.13322 0 Loop time of 1.19025 on 1 procs for 1059 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 = -396.127185257 -396.133216454 -396.133216454 Force two-norm initial, final = 0.881387 1.6368e-12 Force max component initial, final = 0.786533 5.99838e-13 Final line search alpha, max atom move = 1 5.99838e-13 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99818 | 0.99818 | 0.99818 | 0.0 | 83.86 Neigh | 0.044217 | 0.044217 | 0.044217 | 0.0 | 3.71 Comm | 0.036217 | 0.036217 | 0.036217 | 0.0 | 3.04 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.09 Other | | 0.1103 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 89 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875974 -395.97546 -395.97546 156.41189 -338.09614 -9.8687154 817.20053 -395.97546 0 876000 -395.98033 -395.98033 -88.608169 30.343145 -120.83692 -175.33073 -395.98033 0 876100 -395.9809 -395.9809 -41.644326 -52.792306 -44.938815 -27.201858 -395.9809 0 876200 -395.98091 -395.98091 -4.0815923 -7.3882484 2.0228882 -6.8794169 -395.98091 0 876300 -395.98091 -395.98091 -1.770777 -2.9971184 0.25791773 -2.5731302 -395.98091 0 876400 -395.98091 -395.98091 0.055567028 0.1162497 0.03549543 0.014955952 -395.98091 0 876500 -395.98091 -395.98091 9.2861085e-06 -3.8226418e-06 -5.0120737e-05 8.1801704e-05 -395.98091 0 876600 -395.98091 -395.98091 5.1047328e-06 4.6930568e-06 6.7714991e-06 3.8496424e-06 -395.98091 0 876632 -395.98091 -395.98091 3.2400633e-08 -1.7443066e-07 1.4332328e-07 1.2830928e-07 -395.98091 0 Loop time of 0.737819 on 1 procs for 658 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.97545636 -395.980914596 -395.980914596 Force two-norm initial, final = 0.809099 2.30878e-10 Force max component initial, final = 0.713824 1.52472e-10 Final line search alpha, max atom move = 1 1.52472e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60244 | 0.60244 | 0.60244 | 0.0 | 81.65 Neigh | 0.04559 | 0.04559 | 0.04559 | 0.0 | 6.18 Comm | 0.023178 | 0.023178 | 0.023178 | 0.0 | 3.14 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.10 Other | | 0.06571 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 89 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876632 -395.98102 -395.98102 -0.20445434 -0.20154859 0.25770885 -0.6695233 -395.98102 0 876700 -395.98102 -395.98102 -0.013607367 -0.021152864 -0.0071000112 -0.012569227 -395.98102 0 876800 -395.98102 -395.98102 -2.3530285e-05 -2.1231328e-05 -4.4802795e-05 -4.5567324e-06 -395.98102 0 876900 -395.98102 -395.98102 -3.0209214e-08 -2.6198397e-08 -4.568047e-08 -1.8748774e-08 -395.98102 0 876949 -395.98102 -395.98102 4.5135016e-10 -2.3129213e-10 7.0274775e-10 8.8259486e-10 -395.98102 0 Loop time of 0.334921 on 1 procs for 317 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.981021408 -395.98102141 -395.98102141 Force two-norm initial, final = 0.000669758 3.46335e-12 Force max component initial, final = 0.000585039 8.84657e-13 Final line search alpha, max atom move = 1 8.84657e-13 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29115 | 0.29115 | 0.29115 | 0.0 | 86.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099468 | 0.0099468 | 0.0099468 | 0.0 | 2.97 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.11 Other | | 0.03338 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876949 -395.83315 -395.83315 145.28876 -297.08894 6.2103723 726.74485 -395.83315 0 877000 -395.83764 -395.83764 -32.448835 39.772435 -155.17351 18.054566 -395.83764 0 877100 -395.83779 -395.83779 -1.6508951 -3.0725775 -6.3004838 4.4203759 -395.83779 0 877200 -395.8378 -395.8378 -2.5435761 2.4293509 -7.4409259 -2.6191533 -395.8378 0 877300 -395.8378 -395.8378 0.23007653 0.16951133 0.20815854 0.31255973 -395.8378 0 877400 -395.8378 -395.8378 -0.0063072048 -0.0071807147 -0.003501237 -0.0082396627 -395.8378 0 877500 -395.8378 -395.8378 -1.0224897e-06 2.4243645e-07 -2.2171908e-05 1.8862002e-05 -395.8378 0 877600 -395.8378 -395.8378 9.1455879e-08 9.4778048e-08 6.8973111e-08 1.1061648e-07 -395.8378 0 877685 -395.8378 -395.8378 3.9497485e-08 2.9007746e-08 4.2526875e-08 4.6957835e-08 -395.8378 0 Loop time of 0.781078 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.833147214 -395.837796943 -395.837796943 Force two-norm initial, final = 0.721037 6.14177e-11 Force max component initial, final = 0.63504 4.1027e-11 Final line search alpha, max atom move = 1 4.1027e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64596 | 0.64596 | 0.64596 | 0.0 | 82.70 Neigh | 0.036639 | 0.036639 | 0.036639 | 0.0 | 4.69 Comm | 0.024483 | 0.024483 | 0.024483 | 0.0 | 3.13 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.10 Other | | 0.0731 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877685 -395.70471 -395.70471 112.05744 -260.92011 -39.012554 636.10498 -395.70471 0 877700 -395.70765 -395.70765 -67.168162 137.30413 -310.84174 -27.96687 -395.70765 0 877800 -395.70838 -395.70838 -0.53362505 -0.45813214 -1.3974338 0.25469075 -395.70838 0 877900 -395.70839 -395.70839 -1.6865232 -2.0466236 -1.1895317 -1.8234141 -395.70839 0 878000 -395.70839 -395.70839 -0.60378813 -0.88647223 -0.74985503 -0.17503712 -395.70839 0 878100 -395.70839 -395.70839 -0.16558187 -0.11624256 -0.11928491 -0.26121815 -395.70839 0 878200 -395.70839 -395.70839 -0.0060717957 -0.012246567 0.0030688289 -0.0090376495 -395.70839 0 878227 -395.70839 -395.70839 -0.00012394521 0.001568249 0.00081551259 -0.0027555972 -395.70839 0 Loop time of 0.58977 on 1 procs for 542 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.704712008 -395.708386998 -395.708386998 Force two-norm initial, final = 0.63265 4.81714e-06 Force max component initial, final = 0.556034 2.40843e-06 Final line search alpha, max atom move = 1 2.40843e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48838 | 0.48838 | 0.48838 | 0.0 | 82.81 Neigh | 0.026791 | 0.026791 | 0.026791 | 0.0 | 4.54 Comm | 0.018579 | 0.018579 | 0.018579 | 0.0 | 3.15 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.10 Other | | 0.05529 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878227 -395.59397 -395.59397 60.052934 -251.06371 -117.61214 548.83466 -395.59397 0 878300 -395.5966 -395.5966 -8.9059619 -12.543787 -22.934615 8.7605156 -395.5966 0 878400 -395.59665 -395.59665 -4.0020519 0.094588803 -2.2439403 -9.8568041 -395.59665 0 878500 -395.59665 -395.59665 0.02421655 1.9954695 -1.5520288 -0.37079104 -395.59665 0 878600 -395.59666 -395.59666 -0.1483203 -0.17493313 -0.082127988 -0.18789978 -395.59666 0 878700 -395.59666 -395.59666 -0.00037529095 -0.00051088143 -0.0025218147 0.0019068233 -395.59666 0 878800 -395.59666 -395.59666 -3.6069753e-07 2.7440499e-06 1.1395394e-06 -4.9656819e-06 -395.59666 0 878900 -395.59666 -395.59666 4.111449e-08 5.295362e-09 3.7063734e-08 8.0984374e-08 -395.59666 0 879000 -395.59666 -395.59666 -1.0973826e-08 -1.4480245e-09 -2.275791e-08 -8.7155432e-09 -395.59666 0 879004 -395.59666 -395.59666 -2.2639367e-08 -3.4285792e-08 -1.0543498e-08 -2.3088812e-08 -395.59666 0 Loop time of 0.851288 on 1 procs for 777 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 = -395.593974818 -395.596657131 -395.596657131 Force two-norm initial, final = 0.561102 3.88696e-11 Force max component initial, final = 0.479902 2.99924e-11 Final line search alpha, max atom move = 1 2.99924e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70271 | 0.70271 | 0.70271 | 0.0 | 82.55 Neigh | 0.042192 | 0.042192 | 0.042192 | 0.0 | 4.96 Comm | 0.02697 | 0.02697 | 0.02697 | 0.0 | 3.17 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.10 Other | | 0.07843 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879004 -395.5038 -395.5038 -2.1914424 -292.91673 -173.11584 459.45825 -395.5038 0 879100 -395.50555 -395.50555 -2.6382953 -7.9413227 6.7534757 -6.727039 -395.50555 0 879200 -395.50555 -395.50555 1.7715834 1.3739903 -0.57270969 4.5134695 -395.50555 0 879300 -395.50555 -395.50555 0.60103698 0.60236892 1.1225746 0.078167373 -395.50555 0 879400 -395.50556 -395.50556 0.066718545 -0.14457031 0.44655605 -0.1018301 -395.50556 0 879500 -395.50556 -395.50556 0.0048009602 0.0022171892 0.15465157 -0.14246588 -395.50556 0 879600 -395.50556 -395.50556 0.00023352674 0.00020829483 0.0002971884 0.000195097 -395.50556 0 879700 -395.50556 -395.50556 4.7129916e-05 4.5847806e-05 3.7308064e-05 5.8233878e-05 -395.50556 0 879800 -395.50556 -395.50556 -3.2173891e-07 -4.6125259e-07 -1.1471296e-07 -3.8925117e-07 -395.50556 0 879900 -395.50556 -395.50556 -2.4318436e-09 -2.580699e-10 -1.7830046e-09 -5.2544563e-09 -395.50556 0 879971 -395.50556 -395.50556 -2.018921e-09 -2.1355149e-09 -5.2095895e-10 -3.4002892e-09 -395.50556 0 Loop time of 1.00001 on 1 procs for 967 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.503798496 -395.505555918 -395.505555918 Force two-norm initial, final = 0.514695 3.8275e-12 Force max component initial, final = 0.401857 2.97345e-12 Final line search alpha, max atom move = 1 2.97345e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8509 | 0.8509 | 0.8509 | 0.0 | 85.09 Neigh | 0.024266 | 0.024266 | 0.024266 | 0.0 | 2.43 Comm | 0.030117 | 0.030117 | 0.030117 | 0.0 | 3.01 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.10 Other | | 0.09355 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 879971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879971 -395.43528 -395.43528 -89.582414 -423.59419 -184.15833 339.00528 -395.43528 0 880000 -395.43605 -395.43605 -12.890845 -9.0917285 -14.857389 -14.723416 -395.43605 0 880100 -395.43615 -395.43615 0.72707712 -19.123365 13.49402 7.8105763 -395.43615 0 880200 -395.43615 -395.43615 0.077956714 -0.17448325 1.0262493 -0.61789589 -395.43615 0 880300 -395.43615 -395.43615 -0.00019105263 0.0032129694 0.0021654684 -0.0059515956 -395.43615 0 880400 -395.43615 -395.43615 1.4192576e-05 -0.00017437923 -0.00017562949 0.00039258645 -395.43615 0 880486 -395.43615 -395.43615 2.593082e-07 -2.5170228e-06 2.8061836e-06 4.8876385e-07 -395.43615 0 Loop time of 0.597775 on 1 procs for 515 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 = -395.435278594 -395.43614966 -395.43614966 Force two-norm initial, final = 0.507179 3.33785e-09 Force max component initial, final = 0.370562 2.45509e-09 Final line search alpha, max atom move = 1 2.45509e-09 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48796 | 0.48796 | 0.48796 | 0.0 | 81.63 Neigh | 0.035725 | 0.035725 | 0.035725 | 0.0 | 5.98 Comm | 0.018767 | 0.018767 | 0.018767 | 0.0 | 3.14 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.10 Other | | 0.05463 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880486 -395.3874 -395.3874 -144.38618 -489.80561 -154.7506 211.39766 -395.3874 0 880500 -395.38763 -395.38763 14.501751 24.323309 22.746087 -3.5641427 -395.38763 0 880600 -395.38772 -395.38772 -3.5536116 0.062962797 -5.7593963 -4.9644012 -395.38772 0 880700 -395.38772 -395.38772 -0.56991437 -0.53905327 -0.20345795 -0.96723188 -395.38772 0 880800 -395.38772 -395.38772 -0.40561673 0.01327744 -0.53867818 -0.69144944 -395.38772 0 880900 -395.38772 -395.38772 -0.043624957 -0.11556769 0.2088325 -0.22413968 -395.38772 0 881000 -395.38772 -395.38772 -0.00033597579 -0.00013514745 -0.00050284864 -0.00036993128 -395.38772 0 881100 -395.38772 -395.38772 -1.5182832e-05 -8.3297374e-05 -9.2112538e-06 4.6960133e-05 -395.38772 0 881200 -395.38772 -395.38772 -3.8313868e-07 -4.0744858e-07 -5.523487e-07 -1.8961876e-07 -395.38772 0 881258 -395.38772 -395.38772 6.3786299e-09 1.1444909e-08 3.6758985e-09 4.0150822e-09 -395.38772 0 Loop time of 0.827077 on 1 procs for 772 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 = -395.38739987 -395.387718968 -395.387718968 Force two-norm initial, final = 0.487483 2.05553e-11 Force max component initial, final = 0.428518 1.00153e-11 Final line search alpha, max atom move = 1 1.00153e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70432 | 0.70432 | 0.70432 | 0.0 | 85.16 Neigh | 0.02074 | 0.02074 | 0.02074 | 0.0 | 2.51 Comm | 0.024448 | 0.024448 | 0.024448 | 0.0 | 2.96 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.10 Other | | 0.07661 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881258 -395.36099 -395.36099 -101.76619 -324.58606 -94.019129 113.30661 -395.36099 0 881300 -395.36108 -395.36108 -3.2218555 12.456371 -15.473124 -6.6488139 -395.36108 0 881400 -395.36109 -395.36109 -1.1775777 -1.445125 -1.3939597 -0.69364834 -395.36109 0 881500 -395.36109 -395.36109 -0.13617622 -0.701655 -0.33344105 0.62656738 -395.36109 0 881600 -395.36109 -395.36109 0.44790805 0.43433208 0.39664565 0.51274642 -395.36109 0 881700 -395.36109 -395.36109 0.093566924 0.07166666 0.10254059 0.10649352 -395.36109 0 881800 -395.36109 -395.36109 0.00048541875 0.0013853699 -0.0014252846 0.0014961709 -395.36109 0 881813 -395.36109 -395.36109 -0.0019332402 0.00054568542 -0.0034662042 -0.0028792016 -395.36109 0 Loop time of 0.616777 on 1 procs for 555 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.360994123 -395.361087029 -395.361087029 Force two-norm initial, final = 0.31229 4.0306e-06 Force max component initial, final = 0.283967 3.03232e-06 Final line search alpha, max atom move = 1 3.03232e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5248 | 0.5248 | 0.5248 | 0.0 | 85.09 Neigh | 0.015389 | 0.015389 | 0.015389 | 0.0 | 2.50 Comm | 0.018337 | 0.018337 | 0.018337 | 0.0 | 2.97 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.10 Other | | 0.05751 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881813 -395.35781 -395.35781 -14.084082 -39.103743 -15.410986 12.262484 -395.35781 0 881900 -395.35782 -395.35782 -1.3279311 -0.5043818 -0.3238697 -3.1555418 -395.35782 0 882000 -395.35783 -395.35783 0.24504348 -0.55477083 0.30574107 0.9841602 -395.35783 0 882100 -395.35783 -395.35783 -0.37465567 -0.31530675 0.12710465 -0.93576491 -395.35783 0 882200 -395.35783 -395.35783 -0.25092513 -0.1079089 -0.43257986 -0.21228662 -395.35783 0 882300 -395.35783 -395.35783 0.024427025 0.15557719 0.00094835602 -0.083244467 -395.35783 0 882400 -395.35783 -395.35783 0.009420125 0.00018776663 0.019337398 0.0087352104 -395.35783 0 882500 -395.35783 -395.35783 0.00048315572 0.00094036902 0.00036723704 0.00014186109 -395.35783 0 882600 -395.35783 -395.35783 2.3960503e-07 3.6916305e-07 1.3799778e-07 2.1165426e-07 -395.35783 0 882700 -395.35783 -395.35783 1.6084409e-08 2.366666e-08 1.3266949e-08 1.131962e-08 -395.35783 0 882783 -395.35783 -395.35783 3.785114e-09 5.4592301e-09 7.8948296e-10 5.1066289e-09 -395.35783 0 Loop time of 1.04856 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.35781366 -395.357825982 -395.357825982 Force two-norm initial, final = 0.0388314 8.41477e-12 Force max component initial, final = 0.0342093 4.77599e-12 Final line search alpha, max atom move = 1 4.77599e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91072 | 0.91072 | 0.91072 | 0.0 | 86.85 Neigh | 0.0068419 | 0.0068419 | 0.0068419 | 0.0 | 0.65 Comm | 0.030006 | 0.030006 | 0.030006 | 0.0 | 2.86 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.10 Other | | 0.09978 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 882783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882783 -395.3784 -395.3784 71.120444 255.42077 65.360263 -107.4197 -395.3784 0 882800 -395.37846 -395.37846 -31.052437 -12.85524 -30.634822 -49.667249 -395.37846 0 882900 -395.37848 -395.37848 2.7119233 4.7871094 0.16526903 3.1833915 -395.37848 0 883000 -395.37848 -395.37848 -0.31537868 0.60088295 -0.98329543 -0.56372357 -395.37848 0 883100 -395.37848 -395.37848 -1.1825948 -1.1398623 -1.7833797 -0.6245423 -395.37848 0 883200 -395.37848 -395.37848 -0.0063091819 -0.021051106 -0.0022036466 0.0043272064 -395.37848 0 883300 -395.37848 -395.37848 -3.0003753e-05 0.00036171477 -0.00033480964 -0.00011691639 -395.37848 0 883400 -395.37848 -395.37848 -5.5298895e-06 -0.00010852949 -8.6259195e-06 0.00010056574 -395.37848 0 883500 -395.37848 -395.37848 9.1448805e-09 -2.1249614e-08 -2.8279887e-08 7.6964143e-08 -395.37848 0 883590 -395.37848 -395.37848 -1.3614275e-08 -1.6730658e-08 -1.5076624e-08 -9.0355434e-09 -395.37848 0 Loop time of 0.845631 on 1 procs for 807 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.378399731 -395.378478215 -395.378478215 Force two-norm initial, final = 0.249544 2.77411e-11 Force max component initial, final = 0.22345 1.46347e-11 Final line search alpha, max atom move = 1 1.46347e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73267 | 0.73267 | 0.73267 | 0.0 | 86.64 Neigh | 0.0094302 | 0.0094302 | 0.0094302 | 0.0 | 1.12 Comm | 0.024311 | 0.024311 | 0.024311 | 0.0 | 2.87 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.10 Other | | 0.07824 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883590 -395.42209 -395.42209 109.22275 452.24337 133.07576 -257.65088 -395.42209 0 883600 -395.4223 -395.4223 8.0432903 3.5422241 -13.123517 33.711164 -395.4223 0 883700 -395.42244 -395.42244 -1.2190157 -2.6013023 0.60487648 -1.6606213 -395.42244 0 883800 -395.42245 -395.42245 3.9527341 4.9921277 1.5582049 5.3078697 -395.42245 0 883900 -395.42245 -395.42245 0.53744278 0.51473608 0.91774639 0.17984586 -395.42245 0 884000 -395.42245 -395.42245 0.36061282 0.21662563 0.47367324 0.39153959 -395.42245 0 884099 -395.42245 -395.42245 -0.0097957473 -0.0087036715 -0.016396359 -0.0042872112 -395.42245 0 Loop time of 0.569157 on 1 procs for 509 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.422085332 -395.422446043 -395.422446043 Force two-norm initial, final = 0.471495 1.9571e-05 Force max component initial, final = 0.395642 1.43442e-05 Final line search alpha, max atom move = 1 1.43442e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47493 | 0.47493 | 0.47493 | 0.0 | 83.44 Neigh | 0.025689 | 0.025689 | 0.025689 | 0.0 | 4.51 Comm | 0.017222 | 0.017222 | 0.017222 | 0.0 | 3.03 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.10 Other | | 0.05063 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 51 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 : 884099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884099 -395.48842 -395.48842 50.271471 431.80074 174.89055 -455.87687 -395.48842 0 884100 -395.48854 -395.48854 -83.718922 -55.413316 -118.80083 -76.942619 -395.48854 0 884200 -395.4895 -395.4895 0.082147129 -1.7264838 0.12512796 1.8477972 -395.4895 0 884300 -395.4895 -395.4895 -0.83954351 -0.96108726 -2.0285239 0.4709806 -395.4895 0 884400 -395.4895 -395.4895 -0.00067276457 0.0016544216 -0.0045508295 0.00087811413 -395.4895 0 884500 -395.4895 -395.4895 6.9711859e-07 -0.0001763797 -0.00019880118 0.00037727223 -395.4895 0 884600 -395.4895 -395.4895 -2.4587499e-08 -7.0941647e-08 9.2849296e-08 -9.5670148e-08 -395.4895 0 884700 -395.4895 -395.4895 1.1046393e-08 1.4552102e-08 7.9051866e-09 1.0681891e-08 -395.4895 0 884721 -395.4895 -395.4895 -1.2936517e-08 -6.0674892e-09 -1.280454e-08 -1.9937522e-08 -395.4895 0 Loop time of 0.673578 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.488423966 -395.489499961 -395.489499961 Force two-norm initial, final = 0.575269 2.21236e-11 Force max component initial, final = 0.398819 1.74468e-11 Final line search alpha, max atom move = 1 1.74468e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56898 | 0.56898 | 0.56898 | 0.0 | 84.47 Neigh | 0.023764 | 0.023764 | 0.023764 | 0.0 | 3.53 Comm | 0.019822 | 0.019822 | 0.019822 | 0.0 | 2.94 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.09 Other | | 0.06027 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884721 -395.57913 -395.57913 -72.199745 260.77667 183.03552 -660.41143 -395.57913 0 884800 -395.58131 -395.58131 -4.4130333 -104.87186 85.731893 5.9008721 -395.58131 0 884900 -395.58141 -395.58141 -2.1232387 3.059831 -6.1370043 -3.2925428 -395.58141 0 885000 -395.58141 -395.58141 -5.6045972 -5.8017338 -7.7816248 -3.2304331 -395.58141 0 885100 -395.58141 -395.58141 -0.61897873 -0.46485152 -1.7792201 0.38713539 -395.58141 0 885200 -395.58141 -395.58141 -0.29405525 0.15919113 -0.13898026 -0.90237662 -395.58141 0 885300 -395.58141 -395.58141 -0.096014583 -0.20343705 -0.15359958 0.068992878 -395.58141 0 885400 -395.58141 -395.58141 -0.035363375 0.033451158 -0.084354215 -0.055187067 -395.58141 0 885500 -395.58141 -395.58141 -0.00097097395 0.004834316 -0.0089294495 0.0011822116 -395.58141 0 885600 -395.58141 -395.58141 -9.9841545e-07 6.8413861e-06 -5.4082149e-06 -4.4284176e-06 -395.58141 0 885674 -395.58141 -395.58141 2.6653452e-07 9.1104415e-07 1.0668475e-07 -2.1812532e-07 -395.58141 0 Loop time of 1.10417 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.579128835 -395.581414841 -395.581414841 Force two-norm initial, final = 0.6534 8.32744e-10 Force max component initial, final = 0.577693 7.96635e-10 Final line search alpha, max atom move = 1 7.96635e-10 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92604 | 0.92604 | 0.92604 | 0.0 | 83.87 Neigh | 0.044068 | 0.044068 | 0.044068 | 0.0 | 3.99 Comm | 0.03283 | 0.03283 | 0.03283 | 0.0 | 2.97 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.09 Other | | 0.09997 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885674 -395.69506 -395.69506 -150.63525 181.66688 152.55307 -786.12572 -395.69506 0 885700 -395.69811 -395.69811 123.29421 188.11643 113.51789 68.248296 -395.69811 0 885800 -395.69839 -395.69839 1.2826643 3.1375465 1.3361717 -0.62572534 -395.69839 0 885900 -395.69839 -395.69839 0.51981979 -0.0050562394 0.60726132 0.95725428 -395.69839 0 886000 -395.69839 -395.69839 0.15356806 0.18935102 0.045066812 0.22628636 -395.69839 0 886100 -395.69839 -395.69839 0.2031226 0.089358447 0.43495644 0.085052923 -395.69839 0 886200 -395.69839 -395.69839 0.03331281 0.066101325 0.0029946459 0.03084246 -395.69839 0 886300 -395.69839 -395.69839 0.00050053844 -0.0011138256 0.0017753484 0.00084009248 -395.69839 0 886400 -395.69839 -395.69839 0.00041472197 0.0002151878 0.00058961105 0.00043936707 -395.69839 0 886500 -395.69839 -395.69839 1.5033613e-08 -5.2774692e-07 5.6271224e-07 1.0135522e-08 -395.69839 0 886600 -395.69839 -395.69839 -8.1828925e-10 1.435069e-08 -9.6682884e-09 -7.1372691e-09 -395.69839 0 886687 -395.69839 -395.69839 -2.6877454e-09 -2.1846021e-09 -3.5314496e-09 -2.3471845e-09 -395.69839 0 Loop time of 1.16373 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 = -395.695061549 -395.698389578 -395.698389578 Force two-norm initial, final = 0.736977 4.79596e-12 Force max component initial, final = 0.687499 3.0873e-12 Final line search alpha, max atom move = 1 3.0873e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98573 | 0.98573 | 0.98573 | 0.0 | 84.70 Neigh | 0.035463 | 0.035463 | 0.035463 | 0.0 | 3.05 Comm | 0.034098 | 0.034098 | 0.034098 | 0.0 | 2.93 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.10 Other | | 0.1071 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886687 -395.83301 -395.83301 -190.12848 191.35788 84.791559 -846.53489 -395.83301 0 886700 -395.83633 -395.83633 -1.5105834 -6.7855393 -24.40129 26.65508 -395.83633 0 886800 -395.83702 -395.83702 21.620122 18.520702 1.4408931 44.898772 -395.83702 0 886900 -395.83704 -395.83704 0.82382284 1.9111931 0.80656886 -0.24629342 -395.83704 0 887000 -395.83704 -395.83704 2.043536 1.1460907 3.7476819 1.2368354 -395.83704 0 887100 -395.83704 -395.83704 -0.068297075 -0.055445699 0.15450308 -0.3039486 -395.83704 0 887200 -395.83704 -395.83704 -0.079005229 -0.018520018 -0.12031605 -0.098179614 -395.83704 0 887300 -395.83704 -395.83704 -0.016049187 -0.05025414 -0.017039239 0.019145819 -395.83704 0 887400 -395.83704 -395.83704 -0.001065912 -0.0011057007 -0.0011169371 -0.0009750982 -395.83704 0 887500 -395.83704 -395.83704 2.0089919e-08 -5.7053917e-08 -8.322349e-08 2.0054716e-07 -395.83704 0 887586 -395.83704 -395.83704 2.8909487e-08 4.4393063e-08 -6.4842392e-10 4.2983823e-08 -395.83704 0 Loop time of 1.03196 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.833007627 -395.837039619 -395.837039619 Force two-norm initial, final = 0.787801 5.42511e-11 Force max component initial, final = 0.740116 3.87947e-11 Final line search alpha, max atom move = 1 3.87947e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86007 | 0.86007 | 0.86007 | 0.0 | 83.34 Neigh | 0.0488 | 0.0488 | 0.0488 | 0.0 | 4.73 Comm | 0.031047 | 0.031047 | 0.031047 | 0.0 | 3.01 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.10 Other | | 0.09085 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887586 -395.987 -395.987 -201.28815 246.13551 18.716989 -868.71694 -395.987 0 887600 -395.99089 -395.99089 -18.949084 1.7161716 -123.52251 64.959087 -395.99089 0 887700 -395.99147 -395.99147 6.1345536 7.077464 2.3242956 9.0019013 -395.99147 0 887800 -395.99148 -395.99148 1.2015776 2.8516572 1.2564687 -0.50339313 -395.99148 0 887900 -395.99148 -395.99148 0.23200756 0.42899355 0.42856352 -0.16153438 -395.99148 0 888000 -395.99148 -395.99148 -0.013643505 -0.14786665 0.046037094 0.060899039 -395.99148 0 888100 -395.99148 -395.99148 -0.0001198493 0.0019565783 -0.0014124947 -0.00090363152 -395.99148 0 888135 -395.99148 -395.99148 -0.00044789934 -0.00025867223 -0.0018495064 0.0007644806 -395.99148 0 Loop time of 0.653826 on 1 procs for 549 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 = -395.987002106 -395.991478193 -395.991478193 Force two-norm initial, final = 0.820219 1.81566e-06 Force max component initial, final = 0.759288 1.61623e-06 Final line search alpha, max atom move = 1 1.61623e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55033 | 0.55033 | 0.55033 | 0.0 | 84.17 Neigh | 0.023805 | 0.023805 | 0.023805 | 0.0 | 3.64 Comm | 0.019372 | 0.019372 | 0.019372 | 0.0 | 2.96 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.09 Other | | 0.05959 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 44 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 : 888135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888135 -396.14944 -396.14944 -191.78114 311.5623 -2.9226294 -883.9831 -396.14944 0 888200 -396.15405 -396.15405 -24.657394 -38.828151 -4.1057745 -31.038258 -396.15405 0 888300 -396.15422 -396.15422 3.3529147 -8.3633503 19.702821 -1.280727 -396.15422 0 888400 -396.15422 -396.15422 0.17152693 1.603263 0.38292813 -1.4716103 -396.15422 0 888500 -396.15422 -396.15422 0.50651305 1.467257 0.076870629 -0.024588467 -396.15422 0 888600 -396.15422 -396.15422 7.8953605e-05 -0.00032521827 0.0030408586 -0.0024787795 -396.15422 0 888693 -396.15422 -396.15422 5.0483163e-09 -1.1186362e-06 6.8744945e-07 4.4633174e-07 -396.15422 0 Loop time of 0.65217 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 = -396.149441297 -396.154218458 -396.154218458 Force two-norm initial, final = 0.853054 1.58998e-09 Force max component initial, final = 0.772427 9.76942e-10 Final line search alpha, max atom move = 1 9.76942e-10 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52677 | 0.52677 | 0.52677 | 0.0 | 80.77 Neigh | 0.048132 | 0.048132 | 0.048132 | 0.0 | 7.38 Comm | 0.020252 | 0.020252 | 0.020252 | 0.0 | 3.11 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.10 Other | | 0.05628 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888693 -396.31238 -396.31238 -196.69796 340.69584 18.237455 -949.02716 -396.31238 0 888700 -396.31633 -396.31633 48.845251 44.210989 -38.246706 140.57147 -396.31633 0 888800 -396.31766 -396.31766 -1.7671717 7.7254284 -2.4420489 -10.584895 -396.31766 0 888900 -396.31769 -396.31769 -0.28956338 -2.5160101 5.2806006 -3.6332807 -396.31769 0 889000 -396.3177 -396.3177 -0.48733428 -0.44132149 -0.32147916 -0.69920219 -396.3177 0 889100 -396.3177 -396.3177 -0.0085342445 -0.052178793 -0.049625836 0.076201895 -396.3177 0 889200 -396.3177 -396.3177 1.5218344e-06 -5.8820637e-05 5.1289646e-05 1.2096494e-05 -396.3177 0 889300 -396.3177 -396.3177 -1.9140695e-06 -4.2374513e-06 -3.5794499e-06 2.0746926e-06 -396.3177 0 889400 -396.3177 -396.3177 -1.712209e-08 -3.8814904e-08 -4.671649e-08 3.4165123e-08 -396.3177 0 889409 -396.3177 -396.3177 1.6537975e-09 -8.0460288e-09 1.5479891e-08 -2.4724698e-09 -396.3177 0 Loop time of 0.830765 on 1 procs for 716 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 = -396.312384945 -396.317696829 -396.317696829 Force two-norm initial, final = 0.915778 1.73745e-11 Force max component initial, final = 0.829074 1.35217e-11 Final line search alpha, max atom move = 1 1.35217e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68675 | 0.68675 | 0.68675 | 0.0 | 82.67 Neigh | 0.045751 | 0.045751 | 0.045751 | 0.0 | 5.51 Comm | 0.024987 | 0.024987 | 0.024987 | 0.0 | 3.01 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.09 Other | | 0.07237 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889409 -396.46996 -396.46996 -253.6902 277.10619 54.555462 -1092.7322 -396.46996 0 889500 -396.47625 -396.47625 15.325615 0.80206434 29.996341 15.178439 -396.47625 0 889600 -396.47627 -396.47627 0.54604552 5.0972485 0.62399091 -4.0831028 -396.47627 0 889700 -396.47627 -396.47627 -0.32056723 -0.64288885 0.17714955 -0.49596239 -396.47627 0 889800 -396.47627 -396.47627 -0.60309446 -1.5470838 -0.54294332 0.28074378 -396.47627 0 889900 -396.47627 -396.47627 -0.085485054 0.043192045 -0.063644705 -0.2360025 -396.47627 0 890000 -396.47627 -396.47627 -0.18703589 -0.025712353 -0.065064165 -0.47033114 -396.47627 0 890100 -396.47627 -396.47627 -0.073104811 -0.117947 0.016470822 -0.11783826 -396.47627 0 890196 -396.47627 -396.47627 -0.0012917789 0.0035459378 0.00022963114 -0.0076509057 -396.47627 0 Loop time of 0.887075 on 1 procs for 787 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.469959378 -396.476272461 -396.476272461 Force two-norm initial, final = 1.02007 8.03185e-06 Force max component initial, final = 0.954407 6.6845e-06 Final line search alpha, max atom move = 1 6.6845e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73336 | 0.73336 | 0.73336 | 0.0 | 82.67 Neigh | 0.04929 | 0.04929 | 0.04929 | 0.0 | 5.56 Comm | 0.026877 | 0.026877 | 0.026877 | 0.0 | 3.03 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.09 Other | | 0.07659 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 93 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890196 -396.61926 -396.61926 -359.48483 64.997745 61.617692 -1205.0699 -396.61926 0 890200 -396.62192 -396.62192 -1381.7496 -1919.1364 -1700.7343 -525.37815 -396.62192 0 890300 -396.62577 -396.62577 -3.4599185 3.0080154 -41.868804 28.481033 -396.62577 0 890400 -396.6258 -396.6258 -0.82105339 -0.46496197 -0.69105248 -1.3071457 -396.6258 0 890500 -396.6258 -396.6258 -0.0067206447 -0.010838756 0.018374893 -0.027698071 -396.6258 0 890600 -396.6258 -396.6258 -1.4264414e-06 -0.00018964149 0.00019564904 -1.0286872e-05 -396.6258 0 890700 -396.6258 -396.6258 7.8105157e-09 -1.3967111e-08 1.6609879e-08 2.0788779e-08 -396.6258 0 890756 -396.6258 -396.6258 -1.205264e-08 -9.6342852e-09 -1.4024787e-08 -1.2498847e-08 -396.6258 0 Loop time of 0.643083 on 1 procs for 560 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 = -396.619259559 -396.625804997 -396.625804997 Force two-norm initial, final = 1.08882 2.14833e-11 Force max component initial, final = 1.05225 1.2242e-11 Final line search alpha, max atom move = 1 1.2242e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52233 | 0.52233 | 0.52233 | 0.0 | 81.22 Neigh | 0.045445 | 0.045445 | 0.045445 | 0.0 | 7.07 Comm | 0.019775 | 0.019775 | 0.019775 | 0.0 | 3.08 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.09 Other | | 0.05485 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 85 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890756 -396.75358 -396.75358 -362.27235 -214.39314 108.25559 -980.67949 -396.75358 0 890800 -396.75678 -396.75678 -21.913744 31.618627 -36.894117 -60.46574 -396.75678 0 890900 -396.75688 -396.75688 -2.2034265 -2.3597404 -3.743743 -0.50679593 -396.75688 0 891000 -396.75689 -396.75689 0.38440653 0.43032116 0.55749928 0.16539914 -396.75689 0 891100 -396.75689 -396.75689 0.0057083478 -0.038718235 0.041170544 0.014672735 -396.75689 0 891200 -396.75689 -396.75689 -5.3873255e-05 -0.00010010713 -0.00013779724 7.6284597e-05 -396.75689 0 891300 -396.75689 -396.75689 -5.2568751e-07 -5.4907039e-07 -5.2184581e-07 -5.0614634e-07 -396.75689 0 891400 -396.75689 -396.75689 -7.823259e-10 -4.1250486e-09 -1.0117046e-08 1.1895117e-08 -396.75689 0 891410 -396.75689 -396.75689 -8.3856809e-09 -5.6614395e-08 -1.2643201e-08 4.4100554e-08 -396.75689 0 Loop time of 0.760766 on 1 procs for 654 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.753584369 -396.756886512 -396.756886512 Force two-norm initial, final = 0.903927 6.47173e-11 Force max component initial, final = 0.856056 4.94078e-11 Final line search alpha, max atom move = 1 4.94078e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62473 | 0.62473 | 0.62473 | 0.0 | 82.12 Neigh | 0.044914 | 0.044914 | 0.044914 | 0.0 | 5.90 Comm | 0.02329 | 0.02329 | 0.02329 | 0.0 | 3.06 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.09 Other | | 0.06697 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891410 -396.85672 -396.85672 -274.61432 -423.41667 206.30027 -606.72657 -396.85672 0 891500 -396.85771 -396.85771 33.499449 42.537443 11.362242 46.598663 -396.85771 0 891600 -396.85772 -396.85772 -1.3377018 1.0513319 -4.8523312 -0.21210604 -396.85772 0 891700 -396.85773 -396.85773 -0.70944084 2.0266799 -1.0815196 -3.0734829 -396.85773 0 891800 -396.85773 -396.85773 0.79327265 0.65888278 1.3719233 0.34901186 -396.85773 0 891900 -396.85773 -396.85773 0.51101704 0.26922545 0.95375752 0.31006815 -396.85773 0 892000 -396.85773 -396.85773 0.20656098 0.1393925 0.52218831 -0.041897861 -396.85773 0 892100 -396.85773 -396.85773 0.015467444 0.0052638614 0.067493648 -0.026355176 -396.85773 0 892200 -396.85773 -396.85773 3.7004399e-06 -7.4993533e-06 -3.116582e-05 4.9766493e-05 -396.85773 0 892300 -396.85773 -396.85773 -1.0260362e-08 -1.9505699e-09 -2.7708721e-08 -1.1217942e-09 -396.85773 0 892337 -396.85773 -396.85773 2.9350378e-09 -2.7081527e-09 -7.9365695e-10 1.2306923e-08 -396.85773 0 Loop time of 1.03206 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 = -396.85672365 -396.857726423 -396.857726423 Force two-norm initial, final = 0.677795 1.33945e-11 Force max component initial, final = 0.529499 1.07411e-11 Final line search alpha, max atom move = 1 1.07411e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87723 | 0.87723 | 0.87723 | 0.0 | 85.00 Neigh | 0.030713 | 0.030713 | 0.030713 | 0.0 | 2.98 Comm | 0.030201 | 0.030201 | 0.030201 | 0.0 | 2.93 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.10 Other | | 0.09271 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 57 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 : 892337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892337 -396.92494 -396.92494 -208.94425 -557.27022 273.1298 -342.69234 -396.92494 0 892400 -396.9253 -396.9253 -6.7174597 -0.3825931 -8.4164607 -11.353325 -396.9253 0 892500 -396.92531 -396.92531 0.42447121 0.20492531 -0.13368136 1.2021697 -396.92531 0 892600 -396.92531 -396.92531 1.362017 1.437091 0.88509602 1.763864 -396.92531 0 892700 -396.92531 -396.92531 0.068975623 0.30995073 -0.13205572 0.029031862 -396.92531 0 892800 -396.92531 -396.92531 -0.00023077974 0.0021083106 -0.0038031197 0.0010024699 -396.92531 0 892900 -396.92531 -396.92531 -4.4052878e-05 -0.0010529529 -0.00059033943 0.0015111337 -396.92531 0 893000 -396.92531 -396.92531 -2.6212603e-07 4.7159258e-06 1.0527478e-06 -6.5550517e-06 -396.92531 0 893051 -396.92531 -396.92531 3.4118275e-08 4.6267866e-08 2.6462053e-08 2.9624908e-08 -396.92531 0 Loop time of 0.798827 on 1 procs for 714 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.924943546 -396.925309452 -396.925309452 Force two-norm initial, final = 0.62002 5.7997e-11 Force max component initial, final = 0.486253 4.03794e-11 Final line search alpha, max atom move = 1 4.03794e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68274 | 0.68274 | 0.68274 | 0.0 | 85.47 Neigh | 0.020203 | 0.020203 | 0.020203 | 0.0 | 2.53 Comm | 0.023105 | 0.023105 | 0.023105 | 0.0 | 2.89 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.09 Other | | 0.07188 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 40 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 : 893051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893051 -396.96266 -396.96266 -135.72837 -581.07174 328.93664 -155.05002 -396.96266 0 893100 -396.96284 -396.96284 5.39004 5.0139604 -8.1689592 19.325119 -396.96284 0 893200 -396.96285 -396.96285 -0.7861779 0.30700734 -1.1918106 -1.4737305 -396.96285 0 893300 -396.96285 -396.96285 -0.53843576 -1.916213 -0.30495794 0.60586365 -396.96285 0 893400 -396.96285 -396.96285 -0.087660493 -0.26617273 -0.26627053 0.26946178 -396.96285 0 893500 -396.96285 -396.96285 0.00063776344 -0.015454239 -0.0038803792 0.021247908 -396.96285 0 893600 -396.96285 -396.96285 6.0540911e-06 -8.8617466e-06 -1.3530865e-05 4.0554885e-05 -396.96285 0 893700 -396.96285 -396.96285 3.8762466e-08 3.1982181e-07 9.309033e-07 -1.1344377e-06 -396.96285 0 893800 -396.96285 -396.96285 -8.1217606e-09 7.6882218e-09 -1.5608925e-08 -1.6444578e-08 -396.96285 0 893803 -396.96285 -396.96285 2.3180878e-09 3.3111755e-09 2.2644535e-09 1.3786343e-09 -396.96285 0 Loop time of 0.817875 on 1 procs for 752 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.962655217 -396.962852868 -396.962852868 Force two-norm initial, final = 0.598286 4.77508e-12 Force max component initial, final = 0.50695 2.88964e-12 Final line search alpha, max atom move = 1 2.88964e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70959 | 0.70959 | 0.70959 | 0.0 | 86.76 Neigh | 0.0095823 | 0.0095823 | 0.0095823 | 0.0 | 1.17 Comm | 0.023145 | 0.023145 | 0.023145 | 0.0 | 2.83 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.10 Other | | 0.0746 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 893803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893803 -396.9742 -396.9742 -44.432507 -489.77693 392.14988 -35.670473 -396.9742 0 893900 -396.97435 -396.97435 0.30651154 0.56468045 -0.41469385 0.76954802 -396.97435 0 894000 -396.97435 -396.97435 0.73852209 1.779841 0.13257418 0.30315106 -396.97435 0 894100 -396.97435 -396.97435 1.2537275 1.3253168 2.5274725 -0.09160668 -396.97435 0 894200 -396.97435 -396.97435 0.031037722 0.050050004 0.094915584 -0.051852422 -396.97435 0 894300 -396.97435 -396.97435 0.0011246126 0.0012013839 0.0037618202 -0.0015893662 -396.97435 0 894400 -396.97435 -396.97435 0.00018476701 0.00087891829 -9.1558504e-05 -0.00023305876 -396.97435 0 894500 -396.97435 -396.97435 1.2880328e-05 -2.8572864e-05 8.0218428e-05 -1.3004579e-05 -396.97435 0 894600 -396.97435 -396.97435 7.991317e-08 7.5219168e-08 6.5773633e-08 9.8746708e-08 -396.97435 0 894682 -396.97435 -396.97435 6.2468983e-11 -4.6803546e-10 -1.2150104e-09 1.8704528e-09 -396.97435 0 Loop time of 0.965813 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.974204518 -396.97434793 -396.97434793 Force two-norm initial, final = 0.548288 3.03075e-12 Force max component initial, final = 0.42726 1.63166e-12 Final line search alpha, max atom move = 1 1.63166e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84425 | 0.84425 | 0.84425 | 0.0 | 87.41 Neigh | 0.0024006 | 0.0024006 | 0.0024006 | 0.0 | 0.25 Comm | 0.027462 | 0.027462 | 0.027462 | 0.0 | 2.84 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.10 Other | | 0.0906 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 894682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894682 -396.96161 -396.96161 43.655889 -348.28964 458.00167 21.255639 -396.96161 0 894700 -396.96173 -396.96173 2.4609566 0.97339006 4.1730255 2.2364543 -396.96173 0 894800 -396.96173 -396.96173 0.3042612 0.42821457 0.14417638 0.34039264 -396.96173 0 894900 -396.96173 -396.96173 0.17956274 0.30723759 0.18503334 0.046417293 -396.96173 0 895000 -396.96173 -396.96173 0.052433597 0.020348709 -0.087175401 0.22412748 -396.96173 0 895084 -396.96173 -396.96173 -0.00021431933 0.0002769858 5.5635079e-05 -0.00097557888 -396.96173 0 Loop time of 0.440903 on 1 procs for 402 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.961609086 -396.961728329 -396.961728329 Force two-norm initial, final = 0.502369 3.79965e-06 Force max component initial, final = 0.399528 8.51054e-07 Final line search alpha, max atom move = 1 8.51054e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38551 | 0.38551 | 0.38551 | 0.0 | 87.44 Neigh | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 0.31 Comm | 0.012444 | 0.012444 | 0.012444 | 0.0 | 2.82 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.10 Other | | 0.04106 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 895084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895084 -396.92599 -396.92599 134.0344 -201.56284 508.47987 95.186159 -396.92599 0 895100 -396.9261 -396.9261 4.6761183 13.345265 10.429918 -9.7468289 -396.9261 0 895200 -396.9261 -396.9261 -0.19658464 -0.59247876 0.025381512 -0.022656682 -396.9261 0 895300 -396.9261 -396.9261 -0.089019705 -0.21681979 -0.16845105 0.11821173 -396.9261 0 895400 -396.9261 -396.9261 -0.040148337 0.00056542216 -0.032049871 -0.088960562 -396.9261 0 895500 -396.9261 -396.9261 3.1147651e-05 0.00078691591 -5.5348972e-05 -0.00063812399 -396.9261 0 895600 -396.9261 -396.9261 5.0256587e-06 9.6598984e-05 6.2217794e-05 -0.0001437398 -396.9261 0 895700 -396.9261 -396.9261 -7.1930759e-08 5.1483812e-08 -2.3908356e-07 -2.8192525e-08 -396.9261 0 895800 -396.9261 -396.9261 -6.2226089e-09 -6.5167772e-09 -4.5808836e-09 -7.570166e-09 -396.9261 0 895863 -396.9261 -396.9261 5.6380255e-09 6.5510306e-09 1.6229187e-09 8.7401271e-09 -396.9261 0 Loop time of 0.837102 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.925987749 -396.926104865 -396.926104865 Force two-norm initial, final = 0.484583 9.98879e-12 Force max component initial, final = 0.443575 7.62516e-12 Final line search alpha, max atom move = 1 7.62516e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72943 | 0.72943 | 0.72943 | 0.0 | 87.14 Neigh | 0.00635 | 0.00635 | 0.00635 | 0.0 | 0.76 Comm | 0.023672 | 0.023672 | 0.023672 | 0.0 | 2.83 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.10 Other | | 0.07664 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 895863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895863 -396.87198 -396.87198 259.0937 -39.703116 522.03279 294.95142 -396.87198 0 895900 -396.8723 -396.8723 -8.7848591 -2.8888697 -6.3459292 -17.119778 -396.8723 0 896000 -396.87233 -396.87233 0.57958996 -2.7587298 0.72618687 3.7713128 -396.87233 0 896100 -396.87233 -396.87233 1.8299717 3.3652905 2.5246345 -0.40000974 -396.87233 0 896200 -396.87233 -396.87233 0.32050694 -0.40288566 0.41155499 0.9528515 -396.87233 0 896300 -396.87233 -396.87233 -0.34936037 -0.10810451 -0.89929577 -0.04068083 -396.87233 0 896400 -396.87233 -396.87233 0.18461187 0.14678012 0.36495285 0.042102641 -396.87233 0 896500 -396.87233 -396.87233 0.088493468 0.004767305 -0.017170209 0.27788331 -396.87233 0 896600 -396.87233 -396.87233 -0.012954533 0.012945151 0.0016925321 -0.053501283 -396.87233 0 896700 -396.87233 -396.87233 -6.8215695e-05 -4.0914711e-05 -8.7582625e-05 -7.6149749e-05 -396.87233 0 896800 -396.87233 -396.87233 -1.6292385e-08 -6.9117676e-08 -7.9120192e-08 9.9360715e-08 -396.87233 0 896900 -396.87233 -396.87233 7.8969931e-09 8.5550932e-09 9.372852e-09 5.7630341e-09 -396.87233 0 896914 -396.87233 -396.87233 6.8496672e-10 3.8460092e-09 -8.5071117e-10 -9.403979e-10 -396.87233 0 Loop time of 1.22192 on 1 procs for 1051 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.871983996 -396.872328791 -396.872328791 Force two-norm initial, final = 0.526491 6.57816e-12 Force max component initial, final = 0.455442 3.35658e-12 Final line search alpha, max atom move = 1 3.35658e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0518 | 1.0518 | 1.0518 | 0.0 | 86.08 Neigh | 0.020585 | 0.020585 | 0.020585 | 0.0 | 1.68 Comm | 0.034974 | 0.034974 | 0.034974 | 0.0 | 2.86 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.02 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.10 Other | | 0.1131 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 38 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 : 896914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896914 -396.81177 -396.81177 371.17897 72.78858 478.60664 562.14169 -396.81177 0 897000 -396.81322 -396.81322 -8.0374328 -15.034102 3.9787301 -13.056926 -396.81322 0 897100 -396.81324 -396.81324 -2.3458456 -1.813435 -0.65288029 -4.5712216 -396.81324 0 897200 -396.81325 -396.81325 0.032597902 0.23455848 -0.18639404 0.049629261 -396.81325 0 897300 -396.81325 -396.81325 0.0019981475 0.11712439 0.057615944 -0.1687459 -396.81325 0 897387 -396.81325 -396.81325 -1.6340779e-06 -3.0167153e-06 7.4320409e-07 -2.6287226e-06 -396.81325 0 Loop time of 0.560029 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.811770055 -396.81324604 -396.81324604 Force two-norm initial, final = 0.658199 1.94147e-08 Force max component initial, final = 0.490528 5.65298e-09 Final line search alpha, max atom move = 1 5.65298e-09 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45319 | 0.45319 | 0.45319 | 0.0 | 80.92 Neigh | 0.039935 | 0.039935 | 0.039935 | 0.0 | 7.13 Comm | 0.017518 | 0.017518 | 0.017518 | 0.0 | 3.13 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.09 Other | | 0.04878 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897387 -396.75755 -396.75755 242.26281 -177.14997 375.05748 528.88091 -396.75755 0 897400 -396.75864 -396.75864 -17.521584 -9.0378698 -9.1919551 -34.334929 -396.75864 0 897500 -396.75893 -396.75893 0.60991205 0.74019184 1.7861306 -0.69658626 -396.75893 0 897600 -396.75893 -396.75893 -0.047211262 -0.21781619 -0.40736585 0.48354825 -396.75893 0 897700 -396.75893 -396.75893 -0.061714611 -0.042474859 0.35346965 -0.49613862 -396.75893 0 897800 -396.75893 -396.75893 -0.0035656139 0.0015302182 -0.0067572641 -0.0054697959 -396.75893 0 897900 -396.75893 -396.75893 -2.7852025e-07 3.1204087e-05 6.814246e-05 -0.00010018211 -396.75893 0 898000 -396.75893 -396.75893 9.0230857e-07 -4.2551108e-08 1.8476161e-06 9.0186071e-07 -396.75893 0 898027 -396.75893 -396.75893 3.4181145e-07 3.3289156e-07 1.9728684e-07 4.9525596e-07 -396.75893 0 Loop time of 0.695555 on 1 procs for 640 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 = -396.757545356 -396.758930573 -396.758930573 Force two-norm initial, final = 0.597543 7.85466e-10 Force max component initial, final = 0.461645 4.32268e-10 Final line search alpha, max atom move = 1 4.32268e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59429 | 0.59429 | 0.59429 | 0.0 | 85.44 Neigh | 0.017995 | 0.017995 | 0.017995 | 0.0 | 2.59 Comm | 0.020273 | 0.020273 | 0.020273 | 0.0 | 2.91 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.09 Other | | 0.0622 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 898027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898027 -396.70964 -396.70964 79.384701 -404.68301 264.48795 378.34916 -396.70964 0 898100 -396.71036 -396.71036 -1.2212239 -2.5809483 0.19212575 -1.2748491 -396.71036 0 898200 -396.71037 -396.71037 -0.12267964 -1.6040651 -0.058063744 1.2940899 -396.71037 0 898300 -396.71037 -396.71037 -0.004469019 -0.0039793645 -0.001466034 -0.0079616585 -396.71037 0 898400 -396.71037 -396.71037 -0.00068416486 -0.00090804316 -0.00090105864 -0.00024339279 -396.71037 0 898500 -396.71037 -396.71037 -1.2671425e-08 5.786761e-08 -4.2977667e-08 -5.2904219e-08 -396.71037 0 898549 -396.71037 -396.71037 6.5307334e-08 -3.9644262e-08 8.7875046e-08 1.4769122e-07 -396.71037 0 Loop time of 0.596934 on 1 procs for 522 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.709640686 -396.710372928 -396.710372928 Force two-norm initial, final = 0.541254 1.54218e-10 Force max component initial, final = 0.353313 1.28925e-10 Final line search alpha, max atom move = 1 1.28925e-10 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50257 | 0.50257 | 0.50257 | 0.0 | 84.19 Neigh | 0.022153 | 0.022153 | 0.022153 | 0.0 | 3.71 Comm | 0.017647 | 0.017647 | 0.017647 | 0.0 | 2.96 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.10 Other | | 0.05387 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 44 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 : 898549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898549 -396.67148 -396.67148 18.668615 -369.69958 164.49304 261.21239 -396.67148 0 898600 -396.67182 -396.67182 8.1135946 3.3208482 9.4492096 11.570726 -396.67182 0 898700 -396.67183 -396.67183 -1.4331165 -3.6137616 -0.18369576 -0.50189211 -396.67183 0 898800 -396.67183 -396.67183 1.3904975 1.5337619 0.31212568 2.325605 -396.67183 0 898900 -396.67183 -396.67183 -0.21727042 0.11206291 -0.07574705 -0.68812712 -396.67183 0 899000 -396.67183 -396.67183 -0.024093786 -0.058432216 -0.045179082 0.031329941 -396.67183 0 899100 -396.67183 -396.67183 -4.373437e-05 -0.00032445988 -0.00021456862 0.00040782539 -396.67183 0 899200 -396.67183 -396.67183 -2.660219e-06 -6.5268798e-06 -3.1413408e-08 -1.4223638e-06 -396.67183 0 899300 -396.67183 -396.67183 3.3091347e-06 3.1220068e-06 3.2617821e-06 3.5436151e-06 -396.67183 0 899400 -396.67183 -396.67183 -1.2074245e-08 -7.1317408e-09 -2.5008267e-08 -4.0827274e-09 -396.67183 0 899417 -396.67183 -396.67183 1.1813023e-08 1.9780732e-08 3.5858987e-09 1.2072438e-08 -396.67183 0 Loop time of 0.935565 on 1 procs for 868 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 = -396.671475519 -396.671831045 -396.671831045 Force two-norm initial, final = 0.423342 2.05331e-11 Force max component initial, final = 0.322802 1.72765e-11 Final line search alpha, max atom move = 1 1.72765e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79921 | 0.79921 | 0.79921 | 0.0 | 85.43 Neigh | 0.023047 | 0.023047 | 0.023047 | 0.0 | 2.46 Comm | 0.027038 | 0.027038 | 0.027038 | 0.0 | 2.89 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.10 Other | | 0.08514 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899417 -396.64892 -396.64892 -5.0640362 -218.44653 62.116059 141.13836 -396.64892 0 899500 -396.64902 -396.64902 0.9437548 -0.37927118 3.5529045 -0.34236889 -396.64902 0 899600 -396.64902 -396.64902 0.38947245 0.85947227 0.10158725 0.20735784 -396.64902 0 899700 -396.64902 -396.64902 0.8454676 0.062011353 1.62475 0.84964149 -396.64902 0 899800 -396.64902 -396.64902 0.0045408079 0.06200498 -0.0722324 0.023849844 -396.64902 0 899900 -396.64902 -396.64902 0.023188937 0.025536831 0.022156111 0.021873868 -396.64902 0 900000 -396.64902 -396.64902 2.3836943e-05 8.0665656e-05 -5.7053712e-05 4.7898886e-05 -396.64902 0 900083 -396.64902 -396.64902 5.0930625e-06 -6.061571e-06 9.4584219e-06 1.1882337e-05 -396.64902 0 Loop time of 0.697411 on 1 procs for 666 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.648921527 -396.649024087 -396.649024087 Force two-norm initial, final = 0.234701 1.43037e-08 Force max component initial, final = 0.190745 1.03746e-08 Final line search alpha, max atom move = 1 1.03746e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6012 | 0.6012 | 0.6012 | 0.0 | 86.20 Neigh | 0.011977 | 0.011977 | 0.011977 | 0.0 | 1.72 Comm | 0.020104 | 0.020104 | 0.020104 | 0.0 | 2.88 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.10 Other | | 0.06333 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 900083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900083 -396.64543 -396.64543 -23.005094 -29.879192 -44.091016 4.9549245 -396.64543 0 900100 -396.64545 -396.64545 0.031526418 -0.4075013 -0.83648739 1.3385679 -396.64545 0 900200 -396.64545 -396.64545 -1.3722391 -1.6119017 -0.91958152 -1.5852341 -396.64545 0 900300 -396.64545 -396.64545 -0.54514294 -0.58733476 -0.70180903 -0.34628504 -396.64545 0 900400 -396.64545 -396.64545 -1.0358686 -1.0296326 -0.90061145 -1.1773617 -396.64545 0 900500 -396.64545 -396.64545 -0.043303031 0.032473156 0.10927028 -0.27165253 -396.64545 0 900600 -396.64545 -396.64545 0.014366795 -0.13059032 -0.0055992295 0.17928994 -396.64545 0 900700 -396.64545 -396.64545 0.0057967229 0.0094127949 -0.00022128122 0.008198655 -396.64545 0 900800 -396.64545 -396.64545 5.088008e-07 3.3608918e-06 -2.24059e-07 -1.6104304e-06 -396.64545 0 900900 -396.64545 -396.64545 -4.0834032e-08 2.5083137e-08 -1.3465232e-08 -1.3412e-07 -396.64545 0 900928 -396.64545 -396.64545 4.4155739e-09 6.5836331e-09 5.4724664e-09 1.190622e-09 -396.64545 0 Loop time of 0.935556 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 = -396.645434587 -396.645451426 -396.645451426 Force two-norm initial, final = 0.0481204 1.01524e-11 Force max component initial, final = 0.0385005 5.74882e-12 Final line search alpha, max atom move = 1 5.74882e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81527 | 0.81527 | 0.81527 | 0.0 | 87.14 Neigh | 0.0044611 | 0.0044611 | 0.0044611 | 0.0 | 0.48 Comm | 0.026689 | 0.026689 | 0.026689 | 0.0 | 2.85 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.10 Other | | 0.08805 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 900928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900928 -396.66085 -396.66085 -48.340206 152.90606 -151.07835 -146.84833 -396.66085 0 901000 -396.661 -396.661 -2.9467517 5.1855687 -7.0682068 -6.9576171 -396.661 0 901100 -396.661 -396.661 0.50045428 0.15959688 0.770505 0.57126095 -396.661 0 901200 -396.661 -396.661 0.015632017 0.015723759 0.016882308 0.014289982 -396.661 0 901300 -396.661 -396.661 -0.00042014637 -0.0003483145 -0.00053257623 -0.00037954839 -396.661 0 901400 -396.661 -396.661 3.0692266e-08 5.0790607e-08 1.2262599e-08 2.9023593e-08 -396.661 0 901500 -396.661 -396.661 -2.3209124e-08 -3.3520717e-08 -1.3044948e-08 -2.3061707e-08 -396.661 0 901505 -396.661 -396.661 1.4668166e-08 1.384682e-08 1.9375704e-08 1.0781976e-08 -396.661 0 Loop time of 0.623286 on 1 procs for 577 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 = -396.660845683 -396.661003688 -396.661003688 Force two-norm initial, final = 0.2301 2.29188e-11 Force max component initial, final = 0.133516 1.69189e-11 Final line search alpha, max atom move = 1 1.69189e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53097 | 0.53097 | 0.53097 | 0.0 | 85.19 Neigh | 0.016237 | 0.016237 | 0.016237 | 0.0 | 2.61 Comm | 0.018341 | 0.018341 | 0.018341 | 0.0 | 2.94 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.10 Other | | 0.05696 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 901505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901505 -396.69188 -396.69188 -99.823493 271.14023 -257.6346 -312.9761 -396.69188 0 901600 -396.6924 -396.6924 -2.3663472 -13.689581 -17.91705 24.50759 -396.6924 0 901700 -396.69242 -396.69242 -2.1941646 -3.9429777 -2.0918943 -0.54762193 -396.69242 0 901800 -396.69242 -396.69242 0.083272962 -1.6572232 3.0850708 -1.1780288 -396.69242 0 901900 -396.69242 -396.69242 0.032633177 0.048966051 0.056606299 -0.0076728187 -396.69242 0 902000 -396.69242 -396.69242 -1.4512882e-05 0.00022646232 0.00026668612 -0.00053668708 -396.69242 0 902100 -396.69242 -396.69242 1.9241423e-07 2.5141173e-06 1.3641441e-06 -3.3010188e-06 -396.69242 0 902161 -396.69242 -396.69242 5.7552516e-08 -5.9423525e-08 1.5201984e-07 8.0061236e-08 -396.69242 0 Loop time of 0.746071 on 1 procs for 656 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 = -396.691881086 -396.6924199 -396.6924199 Force two-norm initial, final = 0.430741 2.67659e-10 Force max component initial, final = 0.27327 1.32735e-10 Final line search alpha, max atom move = 1 1.32735e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60788 | 0.60788 | 0.60788 | 0.0 | 81.48 Neigh | 0.048841 | 0.048841 | 0.048841 | 0.0 | 6.55 Comm | 0.023054 | 0.023054 | 0.023054 | 0.0 | 3.09 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.09 Other | | 0.06545 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902161 -396.7346 -396.7346 -225.44633 197.63782 -370.43617 -503.54066 -396.7346 0 902200 -396.73569 -396.73569 33.717221 25.257591 9.4954169 66.398654 -396.73569 0 902300 -396.73582 -396.73582 -1.7273939 -2.6909562 0.091849276 -2.5830748 -396.73582 0 902400 -396.73582 -396.73582 -0.37255708 -0.92267887 1.5033414 -1.6983338 -396.73582 0 902500 -396.73582 -396.73582 -0.20652914 -0.39687185 -1.1547713 0.93205569 -396.73582 0 902600 -396.73582 -396.73582 0.0061930841 -0.010622363 0.030335831 -0.0011342155 -396.73582 0 902700 -396.73582 -396.73582 -1.3305889e-05 -0.00044224966 6.4228456e-05 0.00033810354 -396.73582 0 902800 -396.73582 -396.73582 -8.3686988e-07 2.0977276e-06 -7.6840217e-06 3.0756845e-06 -396.73582 0 902900 -396.73582 -396.73582 -2.2888567e-08 -5.1885048e-07 -5.1069642e-07 9.608812e-07 -396.73582 0 903000 -396.73582 -396.73582 2.2377786e-09 -4.5853857e-09 1.6728809e-09 9.6258405e-09 -396.73582 0 903015 -396.73582 -396.73582 -8.071015e-09 -9.6085851e-09 -9.9141444e-10 -1.3613045e-08 -396.73582 0 Loop time of 0.829425 on 1 procs for 854 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.734598575 -396.735822437 -396.735822437 Force two-norm initial, final = 0.581407 1.47027e-11 Force max component initial, final = 0.439608 1.18853e-11 Final line search alpha, max atom move = 1 1.18853e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70358 | 0.70358 | 0.70358 | 0.0 | 84.83 Neigh | 0.026589 | 0.026589 | 0.026589 | 0.0 | 3.21 Comm | 0.024981 | 0.024981 | 0.024981 | 0.0 | 3.01 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.10 Other | | 0.07326 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903015 -396.78811 -396.78811 -402.13026 -58.172863 -488.69278 -659.52514 -396.78811 0 903100 -396.78992 -396.78992 87.103698 70.249821 74.189864 116.87141 -396.78992 0 903200 -396.78999 -396.78999 -2.398087 -2.3226516 -1.1136163 -3.7579929 -396.78999 0 903300 -396.78999 -396.78999 -0.80732164 -1.2023819 -1.5759455 0.35636253 -396.78999 0 903400 -396.78999 -396.78999 -0.049314532 0.35052272 -0.32898359 -0.16948273 -396.78999 0 903500 -396.78999 -396.78999 -0.04569305 -0.0077655274 -0.099298075 -0.030015546 -396.78999 0 903600 -396.78999 -396.78999 -0.0012674009 -0.0018276506 -0.0058479417 0.0038733898 -396.78999 0 903652 -396.78999 -396.78999 -0.0068561095 -0.036148205 0.013285993 0.0022938826 -396.78999 0 Loop time of 0.669388 on 1 procs for 637 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 = -396.788111482 -396.789992794 -396.789992794 Force two-norm initial, final = 0.731031 3.53569e-05 Force max component initial, final = 0.575664 3.15392e-05 Final line search alpha, max atom move = 1 3.15392e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53864 | 0.53864 | 0.53864 | 0.0 | 80.47 Neigh | 0.051701 | 0.051701 | 0.051701 | 0.0 | 7.72 Comm | 0.021367 | 0.021367 | 0.021367 | 0.0 | 3.19 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.09 Other | | 0.05693 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903652 -396.84602 -396.84602 -322.91827 39.239706 -567.22014 -440.77439 -396.84602 0 903700 -396.84666 -396.84666 -12.539123 -0.66102846 -4.5559918 -32.400349 -396.84666 0 903800 -396.84672 -396.84672 5.6351728 9.3042452 5.6682232 1.9330498 -396.84672 0 903900 -396.84673 -396.84673 3.6656916 7.5279496 6.9382946 -3.4691695 -396.84673 0 904000 -396.84673 -396.84673 1.2599608 1.1676357 0.59222831 2.0200183 -396.84673 0 904100 -396.84673 -396.84673 0.095658722 0.19998478 0.11750469 -0.030513308 -396.84673 0 904200 -396.84673 -396.84673 0.026191738 0.036652499 0.019076416 0.022846299 -396.84673 0 904300 -396.84673 -396.84673 0.0012158204 0.00086580225 0.0019081349 0.00087352389 -396.84673 0 904400 -396.84673 -396.84673 9.4114961e-07 -1.1555173e-05 -2.4601771e-06 1.6838799e-05 -396.84673 0 904500 -396.84673 -396.84673 -7.6877471e-09 4.5949769e-09 2.1058805e-09 -2.9764099e-08 -396.84673 0 904506 -396.84673 -396.84673 -3.8644825e-08 -4.4163018e-08 -1.0629525e-08 -6.1141933e-08 -396.84673 0 Loop time of 0.87534 on 1 procs for 854 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.846022898 -396.846732661 -396.846732661 Force two-norm initial, final = 0.633113 6.66687e-11 Force max component initial, final = 0.494936 5.33454e-11 Final line search alpha, max atom move = 1 5.33454e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71756 | 0.71756 | 0.71756 | 0.0 | 81.98 Neigh | 0.054268 | 0.054268 | 0.054268 | 0.0 | 6.20 Comm | 0.027027 | 0.027027 | 0.027027 | 0.0 | 3.09 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.10 Other | | 0.07545 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904506 -396.88948 -396.88948 -157.41547 270.32535 -586.45871 -156.11305 -396.88948 0 904600 -396.88966 -396.88966 -0.07474293 -0.043241899 0.8054826 -0.98646949 -396.88966 0 904700 -396.88966 -396.88966 -1.1636726 -1.8622605 -2.9112285 1.2824711 -396.88966 0 904800 -396.88966 -396.88966 -0.12230677 -0.44574968 0.18295321 -0.10412383 -396.88966 0 904900 -396.88966 -396.88966 -0.013384667 -0.036963163 0.0095253689 -0.012716208 -396.88966 0 905000 -396.88966 -396.88966 -4.5597988e-05 -4.6995463e-05 -4.845646e-05 -4.134204e-05 -396.88966 0 905100 -396.88966 -396.88966 -2.3639208e-08 -6.2472354e-09 -5.4493127e-08 -1.017726e-08 -396.88966 0 905117 -396.88966 -396.88966 1.0206364e-08 1.3003841e-08 1.3758622e-08 3.8566275e-09 -396.88966 0 Loop time of 0.621778 on 1 procs for 611 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.8894753 -396.889656233 -396.889656233 Force two-norm initial, final = 0.579897 2.02203e-11 Force max component initial, final = 0.511608 1.20058e-11 Final line search alpha, max atom move = 1 1.20058e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52951 | 0.52951 | 0.52951 | 0.0 | 85.16 Neigh | 0.0060015 | 0.0060015 | 0.0060015 | 0.0 | 0.97 Comm | 0.017559 | 0.017559 | 0.017559 | 0.0 | 2.82 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.10 Other | | 0.06796 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905117 -396.90955 -396.90955 -60.637937 420.10024 -558.12108 -43.892968 -396.90955 0 905200 -396.90973 -396.90973 -0.051437922 0.15582088 -0.36742811 0.057293464 -396.90973 0 905300 -396.90973 -396.90973 -0.0016087334 -0.10381193 -0.11425137 0.21323711 -396.90973 0 905400 -396.90973 -396.90973 0.15937832 0.18997404 0.25657488 0.031586053 -396.90973 0 905500 -396.90973 -396.90973 -0.013139011 -0.019778856 -0.0085181501 -0.011120028 -396.90973 0 905542 -396.90973 -396.90973 -0.00023950641 -0.00061008752 -0.0014462801 0.0013378484 -396.90973 0 Loop time of 0.38912 on 1 procs for 425 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 = -396.909552469 -396.909729342 -396.909729342 Force two-norm initial, final = 0.61068 1.97271e-06 Force max component initial, final = 0.486835 1.26201e-06 Final line search alpha, max atom move = 1 1.26201e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34147 | 0.34147 | 0.34147 | 0.0 | 87.75 Neigh | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.21 Comm | 0.011242 | 0.011242 | 0.011242 | 0.0 | 2.89 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.10 Other | | 0.03515 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905542 -396.90387 -396.90387 15.892194 538.21504 -504.51386 13.975404 -396.90387 0 905600 -396.90406 -396.90406 -0.052356295 -0.6469913 0.57866749 -0.088745073 -396.90406 0 905700 -396.90406 -396.90406 -1.1045692 -2.1989178 -0.55498646 -0.55980328 -396.90406 0 905800 -396.90406 -396.90406 -0.19463413 -0.2322449 -0.19784548 -0.15381202 -396.90406 0 905900 -396.90406 -396.90406 -0.00052608486 -0.021810086 0.010968837 0.0092629946 -396.90406 0 906000 -396.90406 -396.90406 1.1091389e-07 5.7322785e-06 -2.5521279e-06 -2.847409e-06 -396.90406 0 906010 -396.90406 -396.90406 1.9743518e-07 -2.9094798e-07 6.6177053e-07 2.2148297e-07 -396.90406 0 Loop time of 0.397612 on 1 procs for 468 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.903871373 -396.904063243 -396.904063243 Force two-norm initial, final = 0.643602 7.74843e-10 Force max component initial, final = 0.469452 5.77461e-10 Final line search alpha, max atom move = 1 5.77461e-10 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34855 | 0.34855 | 0.34855 | 0.0 | 87.66 Neigh | 0.0015929 | 0.0015929 | 0.0015929 | 0.0 | 0.40 Comm | 0.011491 | 0.011491 | 0.011491 | 0.0 | 2.89 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.10 Other | | 0.03548 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 906010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906010 -396.87079 -396.87079 89.113206 612.9697 -445.60159 99.971514 -396.87079 0 906100 -396.87101 -396.87101 -0.13606228 -0.10846196 0.64756538 -0.94729024 -396.87101 0 906200 -396.87101 -396.87101 0.058680349 -0.020259053 0.075309929 0.12099017 -396.87101 0 906300 -396.87101 -396.87101 -0.0044119903 0.00092616435 -0.015452098 0.0012899623 -396.87101 0 906400 -396.87101 -396.87101 6.2393026e-07 7.5621749e-05 7.116126e-05 -0.00014491122 -396.87101 0 906420 -396.87101 -396.87101 1.6244746e-08 1.4053149e-05 -1.1935324e-05 -2.0690912e-06 -396.87101 0 Loop time of 0.377729 on 1 procs for 410 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 = -396.870793674 -396.871010063 -396.871010063 Force two-norm initial, final = 0.666866 1.6266e-08 Force max component initial, final = 0.534661 1.22532e-08 Final line search alpha, max atom move = 1 1.22532e-08 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32385 | 0.32385 | 0.32385 | 0.0 | 85.74 Neigh | 0.007787 | 0.007787 | 0.007787 | 0.0 | 2.06 Comm | 0.011285 | 0.011285 | 0.011285 | 0.0 | 2.99 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.11 Other | | 0.03434 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906420 -396.80762 -396.80762 142.19419 592.27122 -392.04592 226.35727 -396.80762 0 906500 -396.80788 -396.80788 4.843659 0.7214664 4.6540862 9.1554245 -396.80788 0 906600 -396.80788 -396.80788 -0.71795415 -2.4642585 -1.3368342 1.6472302 -396.80788 0 906700 -396.80788 -396.80788 -0.35602004 0.65603656 -1.5511471 -0.17294954 -396.80788 0 906800 -396.80788 -396.80788 0.20812271 0.14077272 0.0053858899 0.47820951 -396.80788 0 906900 -396.80788 -396.80788 0.002768977 0.0030750835 0.0020980013 0.0031338462 -396.80788 0 907000 -396.80788 -396.80788 1.0983777e-05 1.5889322e-05 2.1084166e-05 -4.0221557e-06 -396.80788 0 907100 -396.80788 -396.80788 1.482493e-08 2.8385228e-08 -1.1157091e-08 2.7246653e-08 -396.80788 0 907200 -396.80788 -396.80788 9.4128255e-11 1.0882515e-09 1.5365777e-11 -8.2123252e-10 -396.80788 0 907248 -396.80788 -396.80788 9.4944485e-10 2.7275328e-09 8.8245129e-10 -7.6164958e-10 -396.80788 0 Loop time of 0.716143 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 = -396.807619202 -396.807881431 -396.807881431 Force two-norm initial, final = 0.650813 2.67385e-12 Force max component initial, final = 0.516639 2.37851e-12 Final line search alpha, max atom move = 1 2.37851e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61737 | 0.61737 | 0.61737 | 0.0 | 86.21 Neigh | 0.011484 | 0.011484 | 0.011484 | 0.0 | 1.60 Comm | 0.021437 | 0.021437 | 0.021437 | 0.0 | 2.99 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.10 Other | | 0.06494 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907248 -396.71188 -396.71188 166.88591 463.3409 -338.07312 375.38994 -396.71188 0 907300 -396.71236 -396.71236 0.69492014 1.8929473 4.1317871 -3.9399741 -396.71236 0 907400 -396.71238 -396.71238 0.11799611 0.2783884 0.1559461 -0.080346185 -396.71238 0 907500 -396.71238 -396.71238 0.059747205 -0.091612865 0.25707939 0.013775093 -396.71238 0 907600 -396.71238 -396.71238 0.00093504357 -0.005760853 0.0017092642 0.0068567195 -396.71238 0 907700 -396.71238 -396.71238 7.56563e-07 1.5983e-05 1.8256776e-06 -1.5538989e-05 -396.71238 0 907800 -396.71238 -396.71238 4.466977e-08 1.7130604e-07 2.1171594e-07 -2.4901267e-07 -396.71238 0 907900 -396.71238 -396.71238 7.9798829e-09 3.3473973e-08 -1.0055209e-08 5.2088467e-10 -396.71238 0 907944 -396.71238 -396.71238 -5.4820394e-09 -6.2770479e-09 -4.1716716e-09 -5.9973986e-09 -396.71238 0 Loop time of 0.635302 on 1 procs for 696 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.711880908 -396.712376426 -396.712376426 Force two-norm initial, final = 0.601781 8.63128e-12 Force max component initial, final = 0.404211 5.47505e-12 Final line search alpha, max atom move = 1 5.47505e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54333 | 0.54333 | 0.54333 | 0.0 | 85.52 Neigh | 0.013715 | 0.013715 | 0.013715 | 0.0 | 2.16 Comm | 0.019413 | 0.019413 | 0.019413 | 0.0 | 3.06 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.09 Other | | 0.0581 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 907944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907944 -396.58505 -396.58505 190.47499 252.55696 -265.91322 584.78123 -396.58505 0 908000 -396.58655 -396.58655 32.663022 51.043248 0.013882702 46.931935 -396.58655 0 908100 -396.58659 -396.58659 -0.41208029 -0.34382713 7.7177716 -8.6101853 -396.58659 0 908200 -396.58659 -396.58659 -0.37391707 -0.60459304 -0.37132794 -0.14583023 -396.58659 0 908300 -396.58659 -396.58659 -0.2429867 -0.17302167 -0.14252186 -0.41341657 -396.58659 0 908400 -396.58659 -396.58659 -0.013329035 -0.026113393 0.00036623608 -0.014239948 -396.58659 0 908500 -396.58659 -396.58659 -9.9535211e-06 -8.8001557e-05 -3.8298192e-05 9.6439185e-05 -396.58659 0 908600 -396.58659 -396.58659 3.5180469e-09 -4.5930938e-08 7.9908845e-08 -2.3423765e-08 -396.58659 0 908617 -396.58659 -396.58659 -1.6158589e-07 1.7970482e-07 -2.3229029e-07 -4.3217221e-07 -396.58659 0 Loop time of 0.724994 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.585047717 -396.586588614 -396.586588614 Force two-norm initial, final = 0.617655 4.56674e-10 Force max component initial, final = 0.510213 3.77019e-10 Final line search alpha, max atom move = 1 3.77019e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60403 | 0.60403 | 0.60403 | 0.0 | 83.31 Neigh | 0.02927 | 0.02927 | 0.02927 | 0.0 | 4.04 Comm | 0.022549 | 0.022549 | 0.022549 | 0.0 | 3.11 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.10 Other | | 0.06831 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908617 -396.43617 -396.43617 222.17779 -14.090925 -183.88589 864.51019 -396.43617 0 908700 -396.44066 -396.44066 -15.348084 -33.277001 18.381454 -31.148705 -396.44066 0 908800 -396.44071 -396.44071 -4.6783213 -2.8007444 -5.508892 -5.7253276 -396.44071 0 908900 -396.44072 -396.44072 -2.8992581 -5.2811329 -0.30489201 -3.1117494 -396.44072 0 909000 -396.44072 -396.44072 0.033954072 -0.019746185 0.048191439 0.073416963 -396.44072 0 909100 -396.44072 -396.44072 0.0043230794 0.0045708497 0.0017120506 0.0066863379 -396.44072 0 909120 -396.44072 -396.44072 -0.00083595834 -0.00065713249 -0.0036478454 0.0017971029 -396.44072 0 Loop time of 0.563157 on 1 procs for 503 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.436167449 -396.440719119 -396.440719119 Force two-norm initial, final = 0.803595 4.84058e-06 Force max component initial, final = 0.7544 3.18445e-06 Final line search alpha, max atom move = 1 3.18445e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45581 | 0.45581 | 0.45581 | 0.0 | 80.94 Neigh | 0.037373 | 0.037373 | 0.037373 | 0.0 | 6.64 Comm | 0.018152 | 0.018152 | 0.018152 | 0.0 | 3.22 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.10 Other | | 0.05115 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909120 -396.28049 -396.28049 193.80015 -251.2415 -131.38424 964.0262 -396.28049 0 909200 -396.28679 -396.28679 21.916871 -25.763651 42.746566 48.767698 -396.28679 0 909300 -396.2868 -396.2868 2.1799358 2.4342043 4.0723539 0.033249273 -396.2868 0 909400 -396.2868 -396.2868 1.4812109 -0.10467828 0.51827957 4.0300314 -396.2868 0 909500 -396.2868 -396.2868 -0.35177511 -0.34677073 -0.22358341 -0.48497118 -396.2868 0 909600 -396.2868 -396.2868 0.024602904 0.016090915 0.071030186 -0.013312388 -396.2868 0 909700 -396.2868 -396.2868 0.0019225325 0.0054241572 0.00049839645 -0.00015495598 -396.2868 0 909800 -396.2868 -396.2868 0.00018173784 0.00019775012 0.00012477274 0.00022269064 -396.2868 0 909804 -396.2868 -396.2868 1.3573662e-05 -0.00010725756 -9.667291e-05 0.00024465145 -396.2868 0 Loop time of 0.73557 on 1 procs for 684 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 = -396.280488741 -396.286803186 -396.286803186 Force two-norm initial, final = 0.914688 2.5008e-07 Force max component initial, final = 0.841493 2.13495e-07 Final line search alpha, max atom move = 1 2.13495e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61074 | 0.61074 | 0.61074 | 0.0 | 83.03 Neigh | 0.031554 | 0.031554 | 0.031554 | 0.0 | 4.29 Comm | 0.023221 | 0.023221 | 0.023221 | 0.0 | 3.16 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.10 Other | | 0.06916 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909804 -396.12494 -396.12494 161.51127 -345.74079 -69.253703 899.52831 -396.12494 0 909900 -396.13094 -396.13094 -21.795822 -32.854379 -33.195037 0.66195036 -396.13094 0 910000 -396.13096 -396.13096 -5.1810651 -4.6065127 -6.8789581 -4.0577244 -396.13096 0 910100 -396.13096 -396.13096 0.59311102 0.64350669 1.1320854 0.0037410176 -396.13096 0 910200 -396.13096 -396.13096 -0.31763698 -0.45209855 -0.26388268 -0.2369297 -396.13096 0 910300 -396.13096 -396.13096 -0.10526169 -0.12450396 -0.098667327 -0.092613792 -396.13096 0 910400 -396.13096 -396.13096 -0.015239769 -0.02042573 -0.0077699986 -0.017523577 -396.13096 0 910500 -396.13096 -396.13096 -0.00090329684 -0.00092713484 -0.00079406975 -0.00098868593 -396.13096 0 910600 -396.13096 -396.13096 5.5620345e-08 2.0223681e-07 8.8713652e-08 -1.2408943e-07 -396.13096 0 910700 -396.13096 -396.13096 -4.8682468e-09 1.2670918e-08 -1.0184881e-08 -1.7090778e-08 -396.13096 0 910731 -396.13096 -396.13096 2.4837698e-09 7.7247211e-09 -1.2282094e-08 1.2008683e-08 -396.13096 0 Loop time of 1.17989 on 1 procs for 927 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 = -396.124939303 -396.130961615 -396.130961615 Force two-norm initial, final = 0.880452 1.70651e-11 Force max component initial, final = 0.785466 1.07272e-11 Final line search alpha, max atom move = 1 1.07272e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99714 | 0.99714 | 0.99714 | 0.0 | 84.51 Neigh | 0.051035 | 0.051035 | 0.051035 | 0.0 | 4.33 Comm | 0.034479 | 0.034479 | 0.034479 | 0.0 | 2.92 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.08 Other | | 0.09603 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 95 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910731 -395.97333 -395.97333 156.19808 -337.67609 -9.4727516 815.74309 -395.97333 0 910800 -395.97855 -395.97855 -18.965364 -8.9260623 44.389561 -92.35959 -395.97855 0 910900 -395.97877 -395.97877 4.2157449 4.0334458 6.038222 2.5755671 -395.97877 0 911000 -395.97877 -395.97877 -0.56821262 0.73404262 -1.7222627 -0.71641778 -395.97877 0 911100 -395.97877 -395.97877 0.43560046 1.1802339 0.73784056 -0.61127312 -395.97877 0 911200 -395.97877 -395.97877 0.018164612 0.023317793 0.02611452 0.0050615229 -395.97877 0 911300 -395.97877 -395.97877 0.0082207402 0.0064920174 0.0045586302 0.013611573 -395.97877 0 911400 -395.97877 -395.97877 4.3403075e-06 5.7607788e-06 -2.207043e-05 2.9330574e-05 -395.97877 0 911500 -395.97877 -395.97877 -5.1057494e-08 6.4759866e-08 -6.8207219e-08 -1.4972513e-07 -395.97877 0 911581 -395.97877 -395.97877 5.0761098e-09 2.1040015e-08 -1.7161954e-09 -4.0954907e-09 -395.97877 0 Loop time of 0.965171 on 1 procs for 850 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 = -395.97332526 -395.978770261 -395.978770261 Force two-norm initial, final = 0.807764 2.40616e-11 Force max component initial, final = 0.712555 1.83914e-11 Final line search alpha, max atom move = 1 1.83914e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79478 | 0.79478 | 0.79478 | 0.0 | 82.35 Neigh | 0.047657 | 0.047657 | 0.047657 | 0.0 | 4.94 Comm | 0.038093 | 0.038093 | 0.038093 | 0.0 | 3.95 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.09 Other | | 0.08363 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 93 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911581 -395.98726 -395.98726 -18.494904 -16.624782 16.455946 -55.315877 -395.98726 0 911600 -395.98727 -395.98727 -2.064497 -1.6183725 -2.2262284 -2.34889 -395.98727 0 911700 -395.98727 -395.98727 -0.84743915 0.50284355 -0.94822363 -2.0969374 -395.98727 0 911800 -395.98728 -395.98728 0.56462973 0.85788291 0.74085804 0.095148225 -395.98728 0 911900 -395.98728 -395.98728 0.036630489 0.16269408 0.13923976 -0.19204237 -395.98728 0 912000 -395.98728 -395.98728 -0.016316324 -0.027601849 -0.0028837226 -0.0184634 -395.98728 0 912060 -395.98728 -395.98728 7.7406858e-07 5.670093e-05 -1.2553292e-05 -4.1825432e-05 -395.98728 0 Loop time of 0.426177 on 1 procs for 479 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 = -395.987256955 -395.987275131 -395.987275131 Force two-norm initial, final = 0.0540419 1.90775e-07 Force max component initial, final = 0.0483361 4.95452e-08 Final line search alpha, max atom move = 1 4.95452e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36898 | 0.36898 | 0.36898 | 0.0 | 86.58 Neigh | 0.0036592 | 0.0036592 | 0.0036592 | 0.0 | 0.86 Comm | 0.012865 | 0.012865 | 0.012865 | 0.0 | 3.02 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.10 Other | | 0.04013 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912060 -395.83995 -395.83995 128.49251 -307.20704 -21.696415 714.38098 -395.83995 0 912100 -395.8442 -395.8442 65.747743 130.84145 136.58736 -70.185585 -395.8442 0 912200 -395.84437 -395.84437 -6.9893317 -5.961789 -25.093934 10.087728 -395.84437 0 912300 -395.84438 -395.84438 -0.1454473 -1.1093576 1.4157697 -0.74275399 -395.84438 0 912400 -395.84438 -395.84438 2.8624095 3.0412467 1.09681 4.4491718 -395.84438 0 912500 -395.84438 -395.84438 0.1813542 0.13220712 0.17127052 0.24058496 -395.84438 0 912600 -395.84438 -395.84438 8.8097573e-05 -0.0005181529 -0.0004878887 0.0012703343 -395.84438 0 912700 -395.84438 -395.84438 1.5157073e-06 -2.1468445e-05 -4.902437e-06 3.0918003e-05 -395.84438 0 912800 -395.84438 -395.84438 -1.0750926e-07 -8.3641457e-08 -5.0453642e-08 -1.8843269e-07 -395.84438 0 912900 -395.84438 -395.84438 -1.73073e-08 -4.0276162e-09 -2.5670604e-08 -2.222368e-08 -395.84438 0 912914 -395.84438 -395.84438 -1.6676738e-08 -3.733716e-08 -9.8671384e-09 -2.8259162e-09 -395.84438 0 Loop time of 1.00789 on 1 procs for 854 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.839946406 -395.844378067 -395.844378067 Force two-norm initial, final = 0.713895 3.43247e-11 Force max component initial, final = 0.624223 3.26447e-11 Final line search alpha, max atom move = 1 3.26447e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84386 | 0.84386 | 0.84386 | 0.0 | 83.73 Neigh | 0.048713 | 0.048713 | 0.048713 | 0.0 | 4.83 Comm | 0.026566 | 0.026566 | 0.026566 | 0.0 | 2.64 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.08 Other | | 0.08776 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912914 -395.71113 -395.71113 105.17847 -268.02205 -46.978605 630.53606 -395.71113 0 913000 -395.71465 -395.71465 6.7775644 10.357508 8.6751236 1.3000616 -395.71465 0 913100 -395.71468 -395.71468 7.611971 17.349272 6.2937467 -0.80710608 -395.71468 0 913200 -395.7147 -395.7147 5.816447 2.3833643 7.3301096 7.735867 -395.7147 0 913300 -395.71472 -395.71472 2.1375441 2.0984043 2.4261832 1.8880449 -395.71472 0 913400 -395.71472 -395.71472 -0.036246546 -0.076490872 0.047797619 -0.080046386 -395.71472 0 913500 -395.71472 -395.71472 -0.00063152993 0.049703838 0.046294183 -0.09789261 -395.71472 0 913600 -395.71472 -395.71472 7.6597897e-05 0.00010186666 -0.0045523229 0.00468025 -395.71472 0 913700 -395.71472 -395.71472 6.1885823e-08 8.3698887e-07 5.8892835e-07 -1.2402598e-06 -395.71472 0 913800 -395.71472 -395.71472 3.3595347e-09 3.1830053e-09 2.1027521e-08 -1.4131922e-08 -395.71472 0 913900 -395.71472 -395.71472 7.2860145e-09 5.8760142e-10 3.0022187e-08 -8.7517447e-09 -395.71472 0 913957 -395.71472 -395.71472 2.5715971e-09 3.997417e-09 2.6064732e-09 1.110901e-09 -395.71472 0 Loop time of 1.16904 on 1 procs for 1043 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.711127984 -395.714719274 -395.714719274 Force two-norm initial, final = 0.630608 4.46956e-12 Force max component initial, final = 0.551139 3.49589e-12 Final line search alpha, max atom move = 1 3.49589e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97547 | 0.97547 | 0.97547 | 0.0 | 83.44 Neigh | 0.054287 | 0.054287 | 0.054287 | 0.0 | 4.64 Comm | 0.031353 | 0.031353 | 0.031353 | 0.0 | 2.68 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.08 Other | | 0.1068 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913957 -395.60007 -395.60007 74.50813 -248.27281 -85.513553 557.31075 -395.60007 0 914000 -395.60265 -395.60265 -0.39944105 -11.493976 -1.40638 11.702033 -395.60265 0 914100 -395.60283 -395.60283 1.139356 -0.3386351 3.0509211 0.70578192 -395.60283 0 914200 -395.60283 -395.60283 2.1576326 0.90410316 1.2260263 4.3427684 -395.60283 0 914300 -395.60283 -395.60283 0.66487029 1.3991071 1.0174483 -0.42194453 -395.60283 0 914400 -395.60283 -395.60283 0.018492961 0.02083921 0.013960793 0.02067888 -395.60283 0 914500 -395.60283 -395.60283 3.4013859e-05 7.3397014e-05 -0.00011323503 0.00014187959 -395.60283 0 914600 -395.60283 -395.60283 1.7710032e-07 8.5271332e-06 -8.6346031e-06 6.3877087e-07 -395.60283 0 914687 -395.60283 -395.60283 -3.0881619e-07 -3.2668598e-07 -3.5374557e-07 -2.4601702e-07 -395.60283 0 Loop time of 0.685458 on 1 procs for 730 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.60007061 -395.602833475 -395.602833475 Force two-norm initial, final = 0.562839 4.79346e-10 Force max component initial, final = 0.487285 3.09373e-10 Final line search alpha, max atom move = 1 3.09373e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58278 | 0.58278 | 0.58278 | 0.0 | 85.02 Neigh | 0.017981 | 0.017981 | 0.017981 | 0.0 | 2.62 Comm | 0.020896 | 0.020896 | 0.020896 | 0.0 | 3.05 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.10 Other | | 0.06294 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 914687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914687 -395.51018 -395.51018 17.934644 -283.4676 -133.95552 471.22705 -395.51018 0 914700 -395.51156 -395.51156 -14.412292 -92.265141 4.4477225 44.580543 -395.51156 0 914800 -395.51201 -395.51201 3.3834364 1.8000646 6.0015845 2.3486599 -395.51201 0 914900 -395.51202 -395.51202 -1.4119996 -3.515575 -2.0119103 1.2914866 -395.51202 0 915000 -395.51202 -395.51202 -0.85216252 -1.7711373 0.040874324 -0.82622457 -395.51202 0 915100 -395.51202 -395.51202 0.0020455821 -0.0081972798 0.006859098 0.007474928 -395.51202 0 915200 -395.51202 -395.51202 0.0069955547 0.010979126 0.027007945 -0.017000407 -395.51202 0 915300 -395.51202 -395.51202 0.013826421 0.036733145 -0.011645728 0.016391846 -395.51202 0 915400 -395.51202 -395.51202 -0.014740443 -0.0026714498 -0.026544705 -0.015005175 -395.51202 0 915500 -395.51202 -395.51202 4.8834708e-06 2.6420807e-05 6.3118349e-06 -1.8082229e-05 -395.51202 0 915600 -395.51202 -395.51202 1.5166664e-08 4.0339084e-08 -7.5378239e-08 8.0539146e-08 -395.51202 0 915631 -395.51202 -395.51202 -2.4457155e-09 -1.9753745e-09 -2.3107383e-09 -3.0510338e-09 -395.51202 0 Loop time of 0.879775 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 = -395.510175558 -395.512018291 -395.512018291 Force two-norm initial, final = 0.510658 4.78946e-12 Force max component initial, final = 0.412133 2.66797e-12 Final line search alpha, max atom move = 1 2.66797e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75131 | 0.75131 | 0.75131 | 0.0 | 85.40 Neigh | 0.020587 | 0.020587 | 0.020587 | 0.0 | 2.34 Comm | 0.026505 | 0.026505 | 0.026505 | 0.0 | 3.01 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.10 Other | | 0.08031 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915631 -395.44221 -395.44221 -73.801245 -412.37912 -156.62461 347.6 -395.44221 0 915700 -395.4431 -395.4431 -3.7419182 5.662858 -13.059771 -3.8288416 -395.4431 0 915800 -395.44312 -395.44312 -0.87226606 -0.79039723 -0.94765593 -0.87874501 -395.44312 0 915900 -395.44312 -395.44312 -0.40844538 0.30602052 -1.365912 -0.16544468 -395.44312 0 916000 -395.44312 -395.44312 -0.13692031 0.09844262 0.13391312 -0.64311667 -395.44312 0 916100 -395.44312 -395.44312 -0.00063370709 0.0039272196 -0.0082039698 0.0023756289 -395.44312 0 916200 -395.44312 -395.44312 -3.9904683e-05 -1.088787e-05 1.9174437e-05 -0.00012800062 -395.44312 0 916300 -395.44312 -395.44312 6.8792946e-07 9.7786261e-07 7.0209812e-07 3.8382763e-07 -395.44312 0 916400 -395.44312 -395.44312 -5.3839248e-08 -5.7736892e-08 -4.5504674e-08 -5.8276179e-08 -395.44312 0 916460 -395.44312 -395.44312 -6.4932421e-09 -1.3213909e-08 3.7595877e-09 -1.0025405e-08 -395.44312 0 Loop time of 0.788462 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 = -395.442212778 -395.443122563 -395.443122563 Force two-norm initial, final = 0.49775 1.64773e-11 Force max component initial, final = 0.360742 1.1563e-11 Final line search alpha, max atom move = 1 1.1563e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67271 | 0.67271 | 0.67271 | 0.0 | 85.32 Neigh | 0.020184 | 0.020184 | 0.020184 | 0.0 | 2.56 Comm | 0.02374 | 0.02374 | 0.02374 | 0.0 | 3.01 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.10 Other | | 0.0709 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916460 -395.39487 -395.39487 -132.22036 -477.92311 -136.71854 217.98057 -395.39487 0 916500 -395.39517 -395.39517 -21.082462 -30.07677 -30.43273 -2.7378868 -395.39517 0 916600 -395.3952 -395.3952 -1.0331663 -1.5748508 -0.56335567 -0.96129244 -395.3952 0 916700 -395.3952 -395.3952 -0.56584304 -0.61467292 -0.56951988 -0.51333632 -395.3952 0 916800 -395.3952 -395.3952 0.13637005 -0.14854551 0.43968391 0.11797176 -395.3952 0 916900 -395.3952 -395.3952 -0.0026139731 -0.0077118973 0.00072268794 -0.00085270994 -395.3952 0 917000 -395.3952 -395.3952 2.5605445e-05 3.8990322e-05 1.7348158e-05 2.0477854e-05 -395.3952 0 917100 -395.3952 -395.3952 -2.3042255e-08 3.0083707e-08 -3.4539567e-08 -6.4670906e-08 -395.3952 0 917200 -395.3952 -395.3952 -2.6254375e-09 -4.0672882e-09 -2.3981847e-09 -1.4108397e-09 -395.3952 0 917231 -395.3952 -395.3952 1.9072162e-09 3.5567073e-09 2.3514995e-09 -1.8655821e-10 -395.3952 0 Loop time of 0.755149 on 1 procs for 771 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 = -395.394869971 -395.395203779 -395.395203779 Force two-norm initial, final = 0.476551 4.30658e-12 Force max component initial, final = 0.418118 3.11242e-12 Final line search alpha, max atom move = 1 3.11242e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64191 | 0.64191 | 0.64191 | 0.0 | 85.01 Neigh | 0.021713 | 0.021713 | 0.021713 | 0.0 | 2.88 Comm | 0.022617 | 0.022617 | 0.022617 | 0.0 | 3.00 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.10 Other | | 0.06795 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917231 -395.36889 -395.36889 -93.594864 -314.75582 -84.044432 118.01566 -395.36889 0 917300 -395.36899 -395.36899 -1.0556837 9.0721357 -1.0635231 -11.175664 -395.36899 0 917400 -395.36899 -395.36899 -0.12260286 0.20422516 -0.97746613 0.40543238 -395.36899 0 917500 -395.36899 -395.36899 -0.0011694433 0.00374549 -0.011068805 0.0038149853 -395.36899 0 917600 -395.36899 -395.36899 0.00059153684 0.0022735729 -0.0017958601 0.0012968977 -395.36899 0 917700 -395.36899 -395.36899 -3.3119236e-07 -1.8332984e-08 -8.3459079e-07 -1.406533e-07 -395.36899 0 917743 -395.36899 -395.36899 -5.2537377e-09 -5.5103127e-09 -7.3204455e-09 -2.9304549e-09 -395.36899 0 Loop time of 0.501755 on 1 procs for 512 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.36889274 -395.368990119 -395.368990119 Force two-norm initial, final = 0.303681 1.35006e-11 Force max component initial, final = 0.275367 6.40413e-12 Final line search alpha, max atom move = 1 6.40413e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42923 | 0.42923 | 0.42923 | 0.0 | 85.55 Neigh | 0.012181 | 0.012181 | 0.012181 | 0.0 | 2.43 Comm | 0.014874 | 0.014874 | 0.014874 | 0.0 | 2.96 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.09 Other | | 0.04488 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 917743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917743 -395.36599 -395.36599 -10.187388 -33.886384 -12.663802 15.988022 -395.36599 0 917800 -395.366 -395.366 4.0363158 2.3383673 9.2957303 0.47484976 -395.366 0 917900 -395.366 -395.366 0.54882744 -0.9239629 0.40071266 2.1697326 -395.366 0 918000 -395.366 -395.366 1.1565085 2.5371037 0.45474065 0.47768097 -395.366 0 918100 -395.366 -395.366 0.10112178 0.13592406 0.23622344 -0.068782163 -395.366 0 918200 -395.366 -395.366 -0.012921973 -0.0084900244 -0.01665799 -0.013617903 -395.366 0 918300 -395.366 -395.366 -5.2637171e-05 -1.1918175e-05 -9.0801546e-05 -5.5191792e-05 -395.366 0 918400 -395.366 -395.366 -3.9115481e-07 -3.7309237e-06 2.4973923e-06 6.0066939e-08 -395.366 0 918500 -395.366 -395.366 -5.2186025e-08 -9.4921449e-08 -1.6093288e-08 -4.5543338e-08 -395.366 0 918573 -395.366 -395.366 -2.1761076e-08 -3.4017415e-08 -6.5218502e-09 -2.4743962e-08 -395.366 0 Loop time of 0.765506 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.365991425 -395.366003778 -395.366003778 Force two-norm initial, final = 0.0352064 3.77242e-11 Force max component initial, final = 0.0296451 2.97603e-11 Final line search alpha, max atom move = 1 2.97603e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66915 | 0.66915 | 0.66915 | 0.0 | 87.41 Neigh | 0.0048809 | 0.0048809 | 0.0048809 | 0.0 | 0.64 Comm | 0.021737 | 0.021737 | 0.021737 | 0.0 | 2.84 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.10 Other | | 0.06885 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 918573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918573 -395.38668 -395.38668 70.374949 254.35365 61.083253 -104.31205 -395.38668 0 918600 -395.38674 -395.38674 -10.257052 2.5501745 -18.800969 -14.520361 -395.38674 0 918700 -395.38675 -395.38675 -0.25829127 -0.56257674 0.38265386 -0.59495091 -395.38675 0 918800 -395.38675 -395.38675 0.33340699 0.43216554 0.34497571 0.22307973 -395.38675 0 918900 -395.38675 -395.38675 0.0096298277 -0.0053692317 0.017241648 0.017017067 -395.38675 0 919000 -395.38675 -395.38675 -9.4174199e-05 -7.3243215e-05 -0.00010575625 -0.00010352313 -395.38675 0 919100 -395.38675 -395.38675 -6.9310806e-10 -6.4715477e-10 -8.2587047e-09 6.8265353e-09 -395.38675 0 Loop time of 0.526698 on 1 procs for 527 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 = -395.386676821 -395.386754138 -395.386754138 Force two-norm initial, final = 0.246878 2.10777e-11 Force max component initial, final = 0.222518 7.22523e-12 Final line search alpha, max atom move = 1 7.22523e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44586 | 0.44586 | 0.44586 | 0.0 | 84.65 Neigh | 0.018366 | 0.018366 | 0.018366 | 0.0 | 3.49 Comm | 0.015593 | 0.015593 | 0.015593 | 0.0 | 2.96 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.10 Other | | 0.04629 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 919100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919100 -395.43028 -395.43028 102.6838 443.74999 120.94009 -256.63868 -395.43028 0 919200 -395.43062 -395.43062 -11.553306 -27.547197 -5.3356421 -1.7770796 -395.43062 0 919300 -395.43065 -395.43065 -1.4921588 -5.4619011 0.24146851 0.7439561 -395.43065 0 919400 -395.43065 -395.43065 -1.7659299 -2.944909 -1.1339897 -1.218891 -395.43065 0 919500 -395.43065 -395.43065 0.0066261849 -0.043345002 0.037681574 0.025541983 -395.43065 0 919507 -395.43065 -395.43065 -0.035865009 -0.015337037 -0.060904189 -0.0313538 -395.43065 0 Loop time of 0.409603 on 1 procs for 407 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 = -395.43028307 -395.430648256 -395.430648256 Force two-norm initial, final = 0.462404 7.30959e-05 Force max component initial, final = 0.388215 5.32821e-05 Final line search alpha, max atom move = 1 5.32821e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31656 | 0.31656 | 0.31656 | 0.0 | 77.28 Neigh | 0.047506 | 0.047506 | 0.047506 | 0.0 | 11.60 Comm | 0.013632 | 0.013632 | 0.013632 | 0.0 | 3.33 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.08 Other | | 0.03148 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919507 -395.49646 -395.49646 37.186836 416.74147 153.34478 -458.52575 -395.49646 0 919600 -395.49756 -395.49756 3.0272305 -2.6843634 1.7951082 9.9709467 -395.49756 0 919700 -395.49757 -395.49757 -2.8600104 -1.208132 -3.9972703 -3.3746287 -395.49757 0 919800 -395.49757 -395.49757 0.90471209 0.46655724 2.0586166 0.18896242 -395.49757 0 919900 -395.49757 -395.49757 -0.042963125 -0.050340818 -0.091302184 0.012753628 -395.49757 0 920000 -395.49757 -395.49757 0.021707488 0.030649747 0.027825767 0.0066469502 -395.49757 0 920100 -395.49757 -395.49757 0.00032422087 0.0020798451 0.002598102 -0.0037052846 -395.49757 0 920200 -395.49757 -395.49757 -0.001421151 -0.00018828864 -0.00014411608 -0.0039310483 -395.49757 0 920300 -395.49757 -395.49757 -8.1864125e-09 -4.4920849e-06 -3.8484466e-06 8.3159723e-06 -395.49757 0 920400 -395.49757 -395.49757 -2.149348e-08 -2.8518431e-08 -2.4269902e-08 -1.1692108e-08 -395.49757 0 920439 -395.49757 -395.49757 1.4524058e-08 1.582639e-08 1.4163259e-08 1.3582527e-08 -395.49757 0 Loop time of 0.931892 on 1 procs for 932 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 = -395.496461558 -395.49756974 -395.49756974 Force two-norm initial, final = 0.563877 3.5899e-11 Force max component initial, final = 0.401138 1.38408e-11 Final line search alpha, max atom move = 1 1.38408e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79519 | 0.79519 | 0.79519 | 0.0 | 85.33 Neigh | 0.026146 | 0.026146 | 0.026146 | 0.0 | 2.81 Comm | 0.027389 | 0.027389 | 0.027389 | 0.0 | 2.94 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.09 Other | | 0.08211 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920439 -395.58715 -395.58715 -90.034943 246.72422 149.83795 -666.667 -395.58715 0 920500 -395.58943 -395.58943 -8.0082115 0.6881936 -11.370011 -13.342817 -395.58943 0 920600 -395.58952 -395.58952 -0.094314216 -1.5589101 -0.26929347 1.5452609 -395.58952 0 920700 -395.58952 -395.58952 -0.017298938 -0.031657607 -0.14807655 0.12783734 -395.58952 0 920800 -395.58952 -395.58952 -0.0081205051 -0.01592354 -0.028169998 0.019732022 -395.58952 0 920900 -395.58952 -395.58952 0.00085410192 0.0001779455 0.0012895902 0.00109477 -395.58952 0 921000 -395.58952 -395.58952 -2.7594524e-05 -3.4606082e-05 -1.4663307e-05 -3.3514183e-05 -395.58952 0 921100 -395.58952 -395.58952 3.6164143e-09 5.623032e-09 3.3395268e-09 1.8866841e-09 -395.58952 0 921178 -395.58952 -395.58952 1.466259e-08 1.537362e-08 3.8429249e-09 2.4771225e-08 -395.58952 0 Loop time of 0.749255 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.587148248 -395.589520113 -395.589520113 Force two-norm initial, final = 0.648246 2.59104e-11 Force max component initial, final = 0.583161 2.16728e-11 Final line search alpha, max atom move = 1 2.16728e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62753 | 0.62753 | 0.62753 | 0.0 | 83.75 Neigh | 0.033595 | 0.033595 | 0.033595 | 0.0 | 4.48 Comm | 0.022525 | 0.022525 | 0.022525 | 0.0 | 3.01 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.10 Other | | 0.06472 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 68 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 : 921178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921178 -395.70346 -395.70346 -169.25126 174.19192 112.11355 -794.05925 -395.70346 0 921200 -395.70643 -395.70643 -56.12163 -44.592139 -21.765206 -102.00754 -395.70643 0 921300 -395.70688 -395.70688 -23.817156 -19.568783 -8.4579853 -43.424698 -395.70688 0 921400 -395.7069 -395.7069 1.5920905 5.55858 0.094049621 -0.87635809 -395.7069 0 921500 -395.7069 -395.7069 -0.094608105 -1.0580483 -0.0050870537 0.77931103 -395.7069 0 921600 -395.7069 -395.7069 0.20481531 0.053497199 0.47555355 0.085395169 -395.7069 0 921700 -395.7069 -395.7069 0.38719681 0.38022721 0.1815884 0.59977481 -395.7069 0 921800 -395.7069 -395.7069 -0.099917443 -0.35711957 0.2105852 -0.15321796 -395.7069 0 921900 -395.7069 -395.7069 -2.2995642e-05 -0.00082141787 -0.00094411287 0.0016965438 -395.7069 0 922000 -395.7069 -395.7069 -3.6010165e-06 -6.2141931e-06 0.00024329081 -0.00024787966 -395.7069 0 922100 -395.7069 -395.7069 1.8372025e-07 2.7306293e-07 1.2566049e-07 1.5243734e-07 -395.7069 0 922167 -395.7069 -395.7069 -3.3985206e-09 -1.0016723e-08 -8.2956635e-09 8.1168249e-09 -395.7069 0 Loop time of 1.04279 on 1 procs for 989 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 = -395.703457249 -395.706900505 -395.706900505 Force two-norm initial, final = 0.737404 1.57261e-11 Force max component initial, final = 0.69442 8.75604e-12 Final line search alpha, max atom move = 1 8.75604e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86661 | 0.86661 | 0.86661 | 0.0 | 83.10 Neigh | 0.053667 | 0.053667 | 0.053667 | 0.0 | 5.15 Comm | 0.032108 | 0.032108 | 0.032108 | 0.0 | 3.08 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.09 Other | | 0.08924 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922167 -395.84203 -395.84203 -192.00312 195.74449 72.20297 -843.95682 -395.84203 0 922200 -395.84578 -395.84578 4.0543945 -48.616779 81.632651 -20.852688 -395.84578 0 922300 -395.84605 -395.84605 0.27622209 -0.036898447 -0.037742764 0.90330747 -395.84605 0 922400 -395.84605 -395.84605 0.57169978 0.40654834 -0.13115912 1.4397101 -395.84605 0 922500 -395.84605 -395.84605 0.73734367 0.1810681 0.61809876 1.4128642 -395.84605 0 922600 -395.84605 -395.84605 0.0059765962 0.01419458 -0.08476865 0.088503859 -395.84605 0 922700 -395.84605 -395.84605 0.020680135 0.017971449 0.022052105 0.02201685 -395.84605 0 922800 -395.84605 -395.84605 0.0049231746 0.0004459899 0.0037507091 0.010572825 -395.84605 0 922900 -395.84605 -395.84605 -2.868244e-07 6.7905465e-05 -0.0029669415 0.0028981756 -395.84605 0 922991 -395.84605 -395.84605 1.9054659e-07 1.9835862e-07 2.0860196e-07 1.646792e-07 -395.84605 0 Loop time of 0.833016 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.842032438 -395.846053724 -395.846053724 Force two-norm initial, final = 0.785747 2.94268e-10 Force max component initial, final = 0.73783 1.82319e-10 Final line search alpha, max atom move = 1 1.82319e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7089 | 0.7089 | 0.7089 | 0.0 | 85.10 Neigh | 0.027273 | 0.027273 | 0.027273 | 0.0 | 3.27 Comm | 0.024166 | 0.024166 | 0.024166 | 0.0 | 2.90 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.09 Other | | 0.07175 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922991 -395.99611 -395.99611 -184.62007 259.67679 40.99082 -854.52782 -395.99611 0 923000 -395.9994 -395.9994 46.370562 -165.97207 191.55678 113.52698 -395.9994 0 923100 -396.00042 -396.00042 11.213689 8.9135768 10.818531 13.908959 -396.00042 0 923200 -396.00043 -396.00043 2.800269 -1.9271464 6.6537503 3.6742032 -396.00043 0 923300 -396.00043 -396.00043 2.0176765 0.31520537 3.4649958 2.2728282 -396.00043 0 923400 -396.00043 -396.00043 0.66730485 0.28323993 -0.52404884 2.2427235 -396.00043 0 923500 -396.00043 -396.00043 0.51877055 0.72678413 0.74570873 0.083818776 -396.00043 0 923600 -396.00043 -396.00043 -0.069895378 -0.40850106 -0.22948809 0.42830303 -396.00043 0 923700 -396.00043 -396.00043 0.035882856 0.028353103 0.037513995 0.041781469 -396.00043 0 923800 -396.00043 -396.00043 -0.0063339939 -0.0049255912 -0.0081196373 -0.0059567533 -396.00043 0 923900 -396.00043 -396.00043 -1.7161849e-08 1.8666808e-06 -1.0221237e-06 -8.9604265e-07 -396.00043 0 924000 -396.00043 -396.00043 6.8524748e-09 6.6670606e-09 7.1173482e-09 6.7730156e-09 -396.00043 0 924037 -396.00043 -396.00043 -8.587763e-09 -9.7200795e-09 -4.8577777e-09 -1.1185432e-08 -396.00043 0 Loop time of 1.05725 on 1 procs for 1046 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.996110128 -396.000432588 -396.000432588 Force two-norm initial, final = 0.811818 1.53689e-11 Force max component initial, final = 0.746856 9.77778e-12 Final line search alpha, max atom move = 1 9.77778e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90486 | 0.90486 | 0.90486 | 0.0 | 85.59 Neigh | 0.027629 | 0.027629 | 0.027629 | 0.0 | 2.61 Comm | 0.03056 | 0.03056 | 0.03056 | 0.0 | 2.89 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.10 Other | | 0.0929 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 59 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 : 924037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924037 -396.15771 -396.15771 -174.83591 323.66405 21.816877 -869.98866 -396.15771 0 924100 -396.16229 -396.16229 -12.906283 -62.564553 17.200171 6.6455333 -396.16229 0 924200 -396.16232 -396.16232 1.7121985 -0.29838886 5.8724872 -0.43750286 -396.16232 0 924300 -396.16233 -396.16233 -0.35524141 -1.1197389 0.83296017 -0.77894555 -396.16233 0 924400 -396.16233 -396.16233 -0.14155746 -0.22951225 -0.13463852 -0.060521598 -396.16233 0 924489 -396.16233 -396.16233 0.00020543453 -0.0019093178 0.0075747694 -0.005049148 -396.16233 0 Loop time of 0.460481 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.157707277 -396.16232635 -396.16232635 Force two-norm initial, final = 0.84469 1.13318e-05 Force max component initial, final = 0.760182 6.61796e-06 Final line search alpha, max atom move = 1 6.61796e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37652 | 0.37652 | 0.37652 | 0.0 | 81.77 Neigh | 0.031258 | 0.031258 | 0.031258 | 0.0 | 6.79 Comm | 0.01428 | 0.01428 | 0.01428 | 0.0 | 3.10 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.09 Other | | 0.03793 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924489 -396.3192 -396.3192 -186.17216 345.26022 34.683989 -938.46069 -396.3192 0 924500 -396.32333 -396.32333 8.0075005 74.816308 -123.2414 72.447594 -396.32333 0 924600 -396.32437 -396.32437 -1.85862 5.5353439 -14.333508 3.2223038 -396.32437 0 924700 -396.32438 -396.32438 -1.2690179 -4.7008377 0.72715026 0.16663389 -396.32438 0 924800 -396.32438 -396.32438 -0.51892877 -0.69240727 -0.48418625 -0.3801928 -396.32438 0 924900 -396.32438 -396.32438 -0.013113459 0.22849854 0.13039663 -0.39823554 -396.32438 0 925000 -396.32438 -396.32438 0.16691286 0.28290486 0.14034088 0.077492854 -396.32438 0 925100 -396.32438 -396.32438 0.010604289 0.19874727 -0.046477556 -0.12045685 -396.32438 0 925200 -396.32438 -396.32438 -0.00027160632 0.0069205706 0.0059393657 -0.013674755 -396.32438 0 925300 -396.32438 -396.32438 -0.00020827924 0.0096908457 -0.0067145078 -0.0036011757 -396.32438 0 925400 -396.32438 -396.32438 -6.1500702e-05 -5.7839295e-05 -0.00043093936 0.00030427655 -396.32438 0 925435 -396.32438 -396.32438 1.4558873e-05 4.533235e-05 3.5532223e-06 -5.2089543e-06 -396.32438 0 Loop time of 0.952758 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.319197499 -396.324383651 -396.324383651 Force two-norm initial, final = 0.908267 4.07546e-08 Force max component initial, final = 0.819839 3.95801e-08 Final line search alpha, max atom move = 1 3.95801e-08 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80528 | 0.80528 | 0.80528 | 0.0 | 84.52 Neigh | 0.037319 | 0.037319 | 0.037319 | 0.0 | 3.92 Comm | 0.028015 | 0.028015 | 0.028015 | 0.0 | 2.94 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.10 Other | | 0.08104 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925435 -396.47512 -396.47512 -252.25225 267.6262 60.523294 -1084.9062 -396.47512 0 925500 -396.48124 -396.48124 -3.0655067 27.912902 -26.193281 -10.916141 -396.48124 0 925600 -396.48132 -396.48132 1.1554817 0.88665973 1.3902891 1.1894962 -396.48132 0 925700 -396.48132 -396.48132 -0.26559263 -0.19427967 -0.37515059 -0.22734762 -396.48132 0 925800 -396.48132 -396.48132 0.0058458411 -0.0029352578 0.018311001 0.0021617803 -396.48132 0 925900 -396.48132 -396.48132 9.3879579e-09 1.5873021e-08 1.4007235e-08 -1.7163821e-09 -396.48132 0 926000 -396.48132 -396.48132 1.9667284e-09 1.1184617e-09 -8.5767519e-11 4.8674909e-09 -396.48132 0 926011 -396.48132 -396.48132 -6.6713287e-10 -4.1687587e-10 -1.0578458e-09 -5.2667697e-10 -396.48132 0 Loop time of 0.593594 on 1 procs for 576 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.475124577 -396.481324347 -396.481324347 Force two-norm initial, final = 1.01143 2.00842e-12 Force max component initial, final = 0.947576 9.23731e-13 Final line search alpha, max atom move = 1 9.23731e-13 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48483 | 0.48483 | 0.48483 | 0.0 | 81.68 Neigh | 0.040657 | 0.040657 | 0.040657 | 0.0 | 6.85 Comm | 0.01828 | 0.01828 | 0.01828 | 0.0 | 3.08 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.09 Other | | 0.04918 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926011 -396.62241 -396.62241 -335.92435 62.295754 76.186567 -1146.2554 -396.62241 0 926100 -396.62809 -396.62809 11.020777 20.862724 -4.5207014 16.720308 -396.62809 0 926200 -396.62811 -396.62811 2.985848 3.2637703 1.3565792 4.3371944 -396.62811 0 926300 -396.62811 -396.62811 -0.19306091 -0.18299942 -0.26640063 -0.12978269 -396.62811 0 926400 -396.62811 -396.62811 -0.0052147233 0.0075308255 0.013378885 -0.03655388 -396.62811 0 926500 -396.62811 -396.62811 -8.3997775e-06 -1.6691547e-05 1.6719989e-05 -2.5227774e-05 -396.62811 0 926600 -396.62811 -396.62811 -7.3628397e-09 -7.5928359e-08 1.9577806e-08 3.4262034e-08 -396.62811 0 926624 -396.62811 -396.62811 1.0027915e-08 5.800116e-09 1.2163337e-08 1.2120293e-08 -396.62811 0 Loop time of 0.628979 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.622410077 -396.628105469 -396.628105469 Force two-norm initial, final = 1.03596 1.61699e-11 Force max component initial, final = 1.0009 1.06174e-11 Final line search alpha, max atom move = 1 1.06174e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52355 | 0.52355 | 0.52355 | 0.0 | 83.24 Neigh | 0.032867 | 0.032867 | 0.032867 | 0.0 | 5.23 Comm | 0.018914 | 0.018914 | 0.018914 | 0.0 | 3.01 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.09 Other | | 0.05293 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926624 -396.75177 -396.75177 -341.24874 -196.416 116.75798 -944.08821 -396.75177 0 926700 -396.75483 -396.75483 3.7543145 8.4633154 9.065969 -6.2663409 -396.75483 0 926800 -396.75486 -396.75486 -0.66070364 -1.5391048 -1.002976 0.55996984 -396.75486 0 926900 -396.75486 -396.75486 -1.0116054 -1.4293643 -2.0086517 0.40319987 -396.75486 0 927000 -396.75486 -396.75486 0.0067596865 -0.024533979 -0.0073622301 0.052175269 -396.75486 0 927040 -396.75486 -396.75486 0.0027798911 0.052282302 -0.003808595 -0.040134034 -396.75486 0 Loop time of 0.433349 on 1 procs for 416 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.751774384 -396.754857829 -396.754857829 Force two-norm initial, final = 0.869106 5.86163e-05 Force max component initial, final = 0.824144 4.56288e-05 Final line search alpha, max atom move = 1 4.56288e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34962 | 0.34962 | 0.34962 | 0.0 | 80.68 Neigh | 0.034023 | 0.034023 | 0.034023 | 0.0 | 7.85 Comm | 0.01346 | 0.01346 | 0.01346 | 0.0 | 3.11 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.09 Other | | 0.0358 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927040 -396.85141 -396.85141 -288.41556 -420.24702 189.38245 -634.38211 -396.85141 0 927100 -396.85255 -396.85255 20.464319 1.4990693 62.844764 -2.950875 -396.85255 0 927200 -396.85258 -396.85258 -2.371961 -4.3514159 -1.2979526 -1.4665146 -396.85258 0 927300 -396.85258 -396.85258 -0.12089057 0.49105026 -0.37088685 -0.48283514 -396.85258 0 927400 -396.85258 -396.85258 0.027782868 0.23379311 0.69039716 -0.84084167 -396.85258 0 927500 -396.85258 -396.85258 0.0012411752 0.0056473216 0.0063859208 -0.0083097168 -396.85258 0 927600 -396.85258 -396.85258 0.0077527315 0.0069596193 -0.0088151741 0.025113749 -396.85258 0 927700 -396.85258 -396.85258 0.018510082 0.018878752 0.0044045549 0.032246937 -396.85258 0 927800 -396.85258 -396.85258 -0.001412228 -0.0012864323 -0.0013705153 -0.0015797364 -396.85258 0 927900 -396.85258 -396.85258 -1.1799987e-08 -8.1492476e-09 -1.123672e-08 -1.6013994e-08 -396.85258 0 927996 -396.85258 -396.85258 5.6009248e-09 2.696502e-09 2.4111463e-09 1.1695126e-08 -396.85258 0 Loop time of 1.01689 on 1 procs for 956 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 = -396.851409818 -396.852584929 -396.852584929 Force two-norm initial, final = 0.693168 1.15534e-11 Force max component initial, final = 0.553657 1.02075e-11 Final line search alpha, max atom move = 1 1.02075e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8722 | 0.8722 | 0.8722 | 0.0 | 85.77 Neigh | 0.026265 | 0.026265 | 0.026265 | 0.0 | 2.58 Comm | 0.029198 | 0.029198 | 0.029198 | 0.0 | 2.87 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.10 Other | | 0.08804 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927996 -396.91811 -396.91811 -218.82724 -552.51509 260.87157 -364.83821 -396.91811 0 928000 -396.91827 -396.91827 -64.655905 -5.8177555 18.356566 -206.50652 -396.91827 0 928100 -396.91853 -396.91853 -1.7136922 -4.4498419 -0.66917871 -0.022055936 -396.91853 0 928200 -396.91853 -396.91853 0.9142657 1.2814407 1.4262288 0.035127563 -396.91853 0 928300 -396.91854 -396.91854 0.71451938 1.5133826 1.2011339 -0.57095842 -396.91854 0 928400 -396.91854 -396.91854 -2.3372224 -2.759563 -2.0620671 -2.190037 -396.91854 0 928498 -396.91854 -396.91854 -0.0057272963 0.0099508404 -0.034123203 0.0069904741 -396.91854 0 Loop time of 0.57645 on 1 procs for 502 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.918112995 -396.918536174 -396.918536174 Force two-norm initial, final = 0.622948 5.34497e-05 Force max component initial, final = 0.482117 2.97618e-05 Final line search alpha, max atom move = 1 2.97618e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48654 | 0.48654 | 0.48654 | 0.0 | 84.40 Neigh | 0.026136 | 0.026136 | 0.026136 | 0.0 | 4.53 Comm | 0.016208 | 0.016208 | 0.016208 | 0.0 | 2.81 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.09 Other | | 0.04695 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 54 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 : 928498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928498 -396.95504 -396.95504 -136.38316 -574.15413 323.99949 -158.99485 -396.95504 0 928500 -396.95518 -396.95518 -25.129779 -39.297107 -14.757177 -21.335052 -396.95518 0 928600 -396.95524 -396.95524 -0.94009383 0.16666974 -1.279474 -1.7074772 -396.95524 0 928700 -396.95524 -396.95524 -0.47811977 -0.65666812 -0.20802836 -0.56966284 -396.95524 0 928800 -396.95524 -396.95524 -0.15062359 -0.28652985 0.017863792 -0.1832047 -396.95524 0 928900 -396.95524 -396.95524 -0.0026812188 -0.00030147882 -0.0040356643 -0.0037065134 -396.95524 0 929000 -396.95524 -396.95524 9.8499833e-05 8.5276216e-05 0.00010307872 0.00010714456 -396.95524 0 929100 -396.95524 -396.95524 7.771931e-10 3.6237111e-09 6.0319988e-09 -7.3241306e-09 -396.95524 0 929169 -396.95524 -396.95524 -1.1915126e-09 -6.574294e-10 -4.5319432e-10 -2.4639141e-09 -396.95524 0 Loop time of 0.654736 on 1 procs for 671 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 = -396.955036959 -396.955236707 -396.955236707 Force two-norm initial, final = 0.591946 2.6853e-12 Force max component initial, final = 0.500924 2.14954e-12 Final line search alpha, max atom move = 1 2.14954e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57224 | 0.57224 | 0.57224 | 0.0 | 87.40 Neigh | 0.0057573 | 0.0057573 | 0.0057573 | 0.0 | 0.88 Comm | 0.018509 | 0.018509 | 0.018509 | 0.0 | 2.83 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.11 Other | | 0.05739 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 929169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929169 -396.96595 -396.96595 -39.761426 -485.66465 390.45819 -24.077823 -396.96595 0 929200 -396.96609 -396.96609 -0.014810756 -1.0945655 0.49596739 0.55416588 -396.96609 0 929300 -396.96609 -396.96609 1.2876002 1.3850351 1.9328364 0.54492917 -396.96609 0 929400 -396.96609 -396.96609 0.28496142 0.61086315 0.23116668 0.012854437 -396.96609 0 929500 -396.96609 -396.96609 0.94287615 0.84834078 1.7238221 0.25646561 -396.96609 0 929600 -396.96609 -396.96609 -0.019633735 -0.020611025 -0.015293548 -0.022996633 -396.96609 0 929700 -396.96609 -396.96609 1.9124797e-05 1.1351639e-05 8.5707631e-06 3.7451989e-05 -396.96609 0 929800 -396.96609 -396.96609 -6.1058302e-07 -7.0879636e-07 -5.340045e-07 -5.8894819e-07 -396.96609 0 929900 -396.96609 -396.96609 -8.6571118e-09 -7.6219822e-09 1.3826969e-08 -3.2176322e-08 -396.96609 0 929947 -396.96609 -396.96609 1.6861249e-09 2.3353756e-09 1.8285617e-09 8.9443723e-10 -396.96609 0 Loop time of 0.792256 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 = -396.965950678 -396.966092578 -396.966092578 Force two-norm initial, final = 0.544106 3.16199e-12 Force max component initial, final = 0.42368 2.03799e-12 Final line search alpha, max atom move = 1 2.03799e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69162 | 0.69162 | 0.69162 | 0.0 | 87.30 Neigh | 0.0046182 | 0.0046182 | 0.0046182 | 0.0 | 0.58 Comm | 0.022337 | 0.022337 | 0.022337 | 0.0 | 2.82 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.10 Other | | 0.07278 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 929947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929947 -396.95257 -396.95257 49.046003 -350.472 455.31334 42.296671 -396.95257 0 930000 -396.95269 -396.95269 -1.6733844 -4.9537845 2.2610115 -2.3273802 -396.95269 0 930100 -396.95269 -396.95269 -0.50240138 0.9316091 -0.65894496 -1.7798683 -396.95269 0 930200 -396.95269 -396.95269 0.22028631 0.10879986 0.25855489 0.29350419 -396.95269 0 930300 -396.95269 -396.95269 0.0013681063 -0.057828365 0.0077635138 0.05416917 -396.95269 0 930400 -396.95269 -396.95269 4.1641093e-05 4.5310529e-05 3.5634148e-05 4.3978604e-05 -396.95269 0 930500 -396.95269 -396.95269 1.0055739e-08 1.457231e-08 1.1552235e-09 1.4439684e-08 -396.95269 0 930581 -396.95269 -396.95269 3.5231808e-09 1.6445621e-09 4.174925e-09 4.7500554e-09 -396.95269 0 Loop time of 0.637105 on 1 procs for 634 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.952573616 -396.952692502 -396.952692502 Force two-norm initial, final = 0.502643 6.38386e-12 Force max component initial, final = 0.397191 4.14381e-12 Final line search alpha, max atom move = 1 4.14381e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55944 | 0.55944 | 0.55944 | 0.0 | 87.81 Neigh | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.13 Comm | 0.01782 | 0.01782 | 0.01782 | 0.0 | 2.80 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.11 Other | | 0.05823 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930581 -396.91595 -396.91595 138.72438 -208.77266 502.29267 122.65314 -396.91595 0 930600 -396.91607 -396.91607 20.681548 5.1827807 31.413625 25.448239 -396.91607 0 930700 -396.91607 -396.91607 -0.017371878 0.077053955 -0.1851687 0.055999106 -396.91607 0 930800 -396.91607 -396.91607 -0.07364934 0.0014549769 -0.25743258 0.035029586 -396.91607 0 930900 -396.91607 -396.91607 -0.028547522 -0.022131542 -0.029271038 -0.034239986 -396.91607 0 930988 -396.91607 -396.91607 8.4094939e-06 2.7133056e-05 -6.7897559e-06 4.8851817e-06 -396.91607 0 Loop time of 0.404324 on 1 procs for 407 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.915950725 -396.916074228 -396.916074228 Force two-norm initial, final = 0.486661 6.15545e-07 Force max component initial, final = 0.438189 1.38826e-07 Final line search alpha, max atom move = 1 1.38826e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35286 | 0.35286 | 0.35286 | 0.0 | 87.27 Neigh | 0.0034285 | 0.0034285 | 0.0034285 | 0.0 | 0.85 Comm | 0.011393 | 0.011393 | 0.011393 | 0.0 | 2.82 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.10 Other | | 0.03616 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930988 -396.861 -396.861 265.12038 -46.023885 512.2393 329.14573 -396.861 0 931000 -396.86132 -396.86132 -45.972071 -15.858601 -46.220301 -75.837312 -396.86132 0 931100 -396.86142 -396.86142 0.024957526 0.11338994 -0.0068925173 -0.031624845 -396.86142 0 931200 -396.86142 -396.86142 0.026412834 0.0292106 0.063193681 -0.013165778 -396.86142 0 931300 -396.86142 -396.86142 -0.056937709 -0.039998732 -0.079562576 -0.051251819 -396.86142 0 931391 -396.86142 -396.86142 0.00056202321 0.0014713479 0.0016973758 -0.0014826541 -396.86142 0 Loop time of 0.441267 on 1 procs for 403 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 = -396.860998198 -396.861416904 -396.861416904 Force two-norm initial, final = 0.535778 2.38896e-06 Force max component initial, final = 0.44691 1.48082e-06 Final line search alpha, max atom move = 1 1.48082e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.364 | 0.364 | 0.364 | 0.0 | 82.49 Neigh | 0.025578 | 0.025578 | 0.025578 | 0.0 | 5.80 Comm | 0.013364 | 0.013364 | 0.013364 | 0.0 | 3.03 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.09 Other | | 0.03783 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931391 -396.80038 -396.80038 373.20564 61.965399 467.31105 590.34046 -396.80038 0 931400 -396.80145 -396.80145 -76.059589 -11.822272 -217.73822 1.3817242 -396.80145 0 931500 -396.80196 -396.80196 -0.78655052 2.6710266 -2.5826625 -2.4480156 -396.80196 0 931600 -396.80197 -396.80197 0.0028741411 -0.078312979 0.057624079 0.029311324 -396.80197 0 931700 -396.80197 -396.80197 -0.0019671042 -0.031792145 0.0041332558 0.021757577 -396.80197 0 931800 -396.80197 -396.80197 8.0217359e-09 -1.9926983e-07 -2.0885592e-07 4.3219095e-07 -396.80197 0 931837 -396.80197 -396.80197 -2.9239497e-07 -8.2002644e-08 -4.6903148e-07 -3.2615078e-07 -396.80197 0 Loop time of 0.453768 on 1 procs for 446 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.800382072 -396.801969817 -396.801969817 Force two-norm initial, final = 0.6713 5.14452e-10 Force max component initial, final = 0.51515 4.09363e-10 Final line search alpha, max atom move = 1 4.09363e-10 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37147 | 0.37147 | 0.37147 | 0.0 | 81.86 Neigh | 0.030287 | 0.030287 | 0.030287 | 0.0 | 6.67 Comm | 0.013976 | 0.013976 | 0.013976 | 0.0 | 3.08 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.09 Other | | 0.03753 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931837 -396.74602 -396.74602 241.86316 -182.92119 364.87297 543.63771 -396.74602 0 931900 -396.74743 -396.74743 -8.0214313 -2.7691331 -13.419934 -7.8752269 -396.74743 0 932000 -396.74744 -396.74744 -0.5080048 -0.58743952 -1.3905023 0.45392741 -396.74744 0 932100 -396.74744 -396.74744 -1.4603838 -1.9849326 -1.4152511 -0.98096756 -396.74744 0 932200 -396.74744 -396.74744 -0.07890455 -0.090052204 -0.02304111 -0.12362034 -396.74744 0 932300 -396.74744 -396.74744 0.0075643922 -0.022109268 0.08049066 -0.035688216 -396.74744 0 932400 -396.74744 -396.74744 0.00050181567 0.0024030277 -0.0034535992 0.0025560185 -396.74744 0 932500 -396.74744 -396.74744 8.6361337e-05 -4.9586314e-06 0.00026763185 -3.5892026e-06 -396.74744 0 932600 -396.74744 -396.74744 -6.7859811e-08 8.6557534e-07 -3.5939732e-07 -7.0975745e-07 -396.74744 0 932700 -396.74744 -396.74744 -6.8735265e-09 -9.0113936e-09 -1.0608355e-08 -1.0008308e-09 -396.74744 0 932716 -396.74744 -396.74744 -8.1244153e-09 -1.5094166e-08 8.7918369e-09 -1.8070917e-08 -396.74744 0 Loop time of 0.868257 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.746024522 -396.747439107 -396.747439107 Force two-norm initial, final = 0.604886 2.19869e-11 Force max component initial, final = 0.474539 1.57729e-11 Final line search alpha, max atom move = 1 1.57729e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74501 | 0.74501 | 0.74501 | 0.0 | 85.81 Neigh | 0.021363 | 0.021363 | 0.021363 | 0.0 | 2.46 Comm | 0.02507 | 0.02507 | 0.02507 | 0.0 | 2.89 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.10 Other | | 0.07575 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932716 -396.69814 -396.69814 83.101802 -398.54992 257.5551 390.30022 -396.69814 0 932800 -396.69887 -396.69887 -6.8070786 -15.397359 -2.3721183 -2.651758 -396.69887 0 932900 -396.69888 -396.69888 -4.2927657 -4.1122974 -2.8236444 -5.9423552 -396.69888 0 933000 -396.69888 -396.69888 0.70883088 2.0953985 1.0498414 -1.0187473 -396.69888 0 933100 -396.69889 -396.69889 -1.4565377 -2.4593308 3.8557582 -5.7660406 -396.69889 0 933200 -396.69889 -396.69889 -0.24108722 -0.21305192 0.062339597 -0.57254935 -396.69889 0 933300 -396.69889 -396.69889 0.0086873212 0.0061378387 0.016358818 0.0035653068 -396.69889 0 933400 -396.69889 -396.69889 -2.3425904e-06 -3.9984564e-06 -2.6796337e-06 -3.4968097e-07 -396.69889 0 933500 -396.69889 -396.69889 -1.5605308e-07 -1.475936e-07 -1.5386495e-07 -1.6670068e-07 -396.69889 0 933535 -396.69889 -396.69889 -5.6025676e-09 -8.5886945e-09 -4.5711916e-09 -3.6478166e-09 -396.69889 0 Loop time of 0.815295 on 1 procs for 819 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 = -396.698142697 -396.698892748 -396.698892748 Force two-norm initial, final = 0.542184 1.11122e-11 Force max component initial, final = 0.347966 7.50146e-12 Final line search alpha, max atom move = 1 7.50146e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68509 | 0.68509 | 0.68509 | 0.0 | 84.03 Neigh | 0.034821 | 0.034821 | 0.034821 | 0.0 | 4.27 Comm | 0.024934 | 0.024934 | 0.024934 | 0.0 | 3.06 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.09 Other | | 0.06953 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933535 -396.66019 -396.66019 21.654731 -363.1288 160.47416 267.61884 -396.66019 0 933600 -396.66054 -396.66054 -10.512778 -30.133579 -18.166277 16.761522 -396.66054 0 933700 -396.66055 -396.66055 -1.1802039 0.53405252 -3.0687443 -1.00592 -396.66055 0 933800 -396.66055 -396.66055 -0.05645975 0.26031614 -0.15476963 -0.27492576 -396.66055 0 933900 -396.66055 -396.66055 0.070364388 0.063364601 0.071030402 0.076698163 -396.66055 0 934000 -396.66055 -396.66055 0.0021708033 0.0021201801 0.0034315789 0.00096065097 -396.66055 0 934082 -396.66055 -396.66055 0.00031026377 9.503192e-05 0.00042693918 0.0004088202 -396.66055 0 Loop time of 0.572359 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.660192354 -396.660550685 -396.660550685 Force two-norm initial, final = 0.421102 5.23249e-07 Force max component initial, final = 0.317071 3.72767e-07 Final line search alpha, max atom move = 1 3.72767e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47875 | 0.47875 | 0.47875 | 0.0 | 83.65 Neigh | 0.026191 | 0.026191 | 0.026191 | 0.0 | 4.58 Comm | 0.017301 | 0.017301 | 0.017301 | 0.0 | 3.02 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.09 Other | | 0.0495 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 934082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934082 -396.63792 -396.63792 -3.9390062 -213.02919 59.648774 141.5634 -396.63792 0 934100 -396.63801 -396.63801 0.20712625 0.63654942 3.384833 -3.4000037 -396.63801 0 934200 -396.63802 -396.63802 4.627079 6.7243 5.1562852 2.0006517 -396.63802 0 934300 -396.63802 -396.63802 1.8328366 0.74077917 2.9422743 1.8154562 -396.63802 0 934400 -396.63802 -396.63802 1.5092393 0.27676336 1.7525567 2.498398 -396.63802 0 934500 -396.63802 -396.63802 -0.73320218 -1.5346904 0.13501116 -0.79992733 -396.63802 0 934600 -396.63802 -396.63802 0.76347425 1.2328473 0.44983041 0.60774507 -396.63802 0 934700 -396.63802 -396.63802 -0.40167263 -0.026825013 -0.59754977 -0.5806431 -396.63802 0 934800 -396.63802 -396.63802 -0.02831024 -0.20942429 0.24046745 -0.11597388 -396.63802 0 934900 -396.63802 -396.63802 -8.2096072e-05 -0.00093980949 0.0013160142 -0.00062249296 -396.63802 0 934970 -396.63802 -396.63802 -4.6572415e-05 -4.5298584e-05 -4.1706873e-05 -5.2711789e-05 -396.63802 0 Loop time of 0.831227 on 1 procs for 888 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 = -396.637923265 -396.638023097 -396.638023097 Force two-norm initial, final = 0.23063 7.2695e-08 Force max component initial, final = 0.186018 4.60242e-08 Final line search alpha, max atom move = 1 4.60242e-08 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72607 | 0.72607 | 0.72607 | 0.0 | 87.35 Neigh | 0.0073719 | 0.0073719 | 0.0073719 | 0.0 | 0.89 Comm | 0.023446 | 0.023446 | 0.023446 | 0.0 | 2.82 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.10 Other | | 0.07335 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 934970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934970 -396.6347 -396.6347 -24.777578 -26.674637 -46.229996 -1.4281018 -396.6347 0 935000 -396.63471 -396.63471 0.9634936 -9.3289642 1.2907203 10.928725 -396.63471 0 935100 -396.63471 -396.63471 -2.071396 -1.1956274 -1.7098635 -3.3086969 -396.63471 0 935200 -396.63472 -396.63472 -2.1746114 -2.1559579 -0.82851584 -3.5393604 -396.63472 0 935300 -396.63472 -396.63472 -0.24359693 0.42300295 -0.29005966 -0.86373408 -396.63472 0 935400 -396.63472 -396.63472 -0.0019540503 0.020751476 6.5742961e-06 -0.026620201 -396.63472 0 935500 -396.63472 -396.63472 -4.2767601e-06 -2.18614e-05 2.2153388e-05 -1.3122268e-05 -396.63472 0 935600 -396.63472 -396.63472 -6.8982521e-06 3.888793e-07 -1.1777875e-05 -9.305761e-06 -396.63472 0 935700 -396.63472 -396.63472 5.2816401e-09 1.5220382e-09 4.034641e-08 -2.6023528e-08 -396.63472 0 935719 -396.63472 -396.63472 -9.2916205e-09 -4.9839988e-08 3.534807e-08 -1.3382944e-08 -396.63472 0 Loop time of 0.733467 on 1 procs for 749 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.634698336 -396.63471659 -396.63471659 Force two-norm initial, final = 0.0482796 5.96156e-11 Force max component initial, final = 0.0403689 4.35207e-11 Final line search alpha, max atom move = 1 4.35207e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64012 | 0.64012 | 0.64012 | 0.0 | 87.27 Neigh | 0.0052769 | 0.0052769 | 0.0052769 | 0.0 | 0.72 Comm | 0.020661 | 0.020661 | 0.020661 | 0.0 | 2.82 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.10 Other | | 0.06653 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935719 -396.6503 -396.6503 -53.627962 152.80182 -152.45809 -161.22762 -396.6503 0 935800 -396.65046 -396.65046 11.402142 11.697007 3.8519522 18.657467 -396.65046 0 935900 -396.65047 -396.65047 3.3317748 7.8138805 2.1131942 0.068249565 -396.65047 0 936000 -396.65047 -396.65047 0.011196947 0.087006272 -0.065052005 0.011636575 -396.65047 0 936100 -396.65047 -396.65047 0.0080110952 0.030415685 -0.022425158 0.016042759 -396.65047 0 936200 -396.65047 -396.65047 0.00010383191 0.00049762282 -0.00027394277 8.781567e-05 -396.65047 0 936300 -396.65047 -396.65047 -6.2740631e-08 -1.2096968e-07 -1.2865555e-07 6.140333e-08 -396.65047 0 936329 -396.65047 -396.65047 -8.8182994e-10 -2.9061157e-08 4.2463056e-08 -1.6047389e-08 -396.65047 0 Loop time of 0.624764 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.650296123 -396.650470264 -396.650470264 Force two-norm initial, final = 0.238384 5.29492e-11 Force max component initial, final = 0.140784 3.70791e-11 Final line search alpha, max atom move = 1 3.70791e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5223 | 0.5223 | 0.5223 | 0.0 | 83.60 Neigh | 0.028248 | 0.028248 | 0.028248 | 0.0 | 4.52 Comm | 0.019001 | 0.019001 | 0.019001 | 0.0 | 3.04 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.09 Other | | 0.05449 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936329 -396.68147 -396.68147 -108.89144 265.72682 -256.96422 -335.43692 -396.68147 0 936400 -396.68204 -396.68204 1.4881112 -0.26226781 -3.6405122 8.3671137 -396.68204 0 936500 -396.68205 -396.68205 -2.3029208 -6.1996496 0.96192677 -1.6710395 -396.68205 0 936600 -396.68205 -396.68205 1.7327267 2.2232581 2.2955135 0.67940861 -396.68205 0 936700 -396.68205 -396.68205 0.34822858 1.6663317 -0.53336129 -0.088284638 -396.68205 0 936800 -396.68205 -396.68205 0.033027608 0.033287055 -0.0049275065 0.070723276 -396.68205 0 936900 -396.68205 -396.68205 0.0017004956 0.0020843877 0.0019562731 0.0010608258 -396.68205 0 937000 -396.68205 -396.68205 2.3217567e-06 1.9284709e-06 3.1539926e-06 1.8828065e-06 -396.68205 0 937089 -396.68205 -396.68205 -1.2788417e-08 -4.5068476e-08 5.2043329e-09 1.4988922e-09 -396.68205 0 Loop time of 0.718303 on 1 procs for 760 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 = -396.681466263 -396.682047871 -396.682047871 Force two-norm initial, final = 0.441317 1.10642e-10 Force max component initial, final = 0.292885 3.9339e-11 Final line search alpha, max atom move = 1 3.9339e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61182 | 0.61182 | 0.61182 | 0.0 | 85.18 Neigh | 0.022336 | 0.022336 | 0.022336 | 0.0 | 3.11 Comm | 0.021159 | 0.021159 | 0.021159 | 0.0 | 2.95 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.10 Other | | 0.06215 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937089 -396.72443 -396.72443 -234.74456 189.03383 -367.02008 -526.24743 -396.72443 0 937100 -396.72527 -396.72527 -115.44814 -102.49303 -182.90942 -60.941954 -396.72527 0 937200 -396.72566 -396.72566 -47.579537 -18.740881 -77.775552 -46.222179 -396.72566 0 937300 -396.72571 -396.72571 -1.1649967 0.62659995 -0.55162185 -3.5699682 -396.72571 0 937400 -396.72571 -396.72571 -0.70778957 0.074913273 -1.1553135 -1.0429685 -396.72571 0 937500 -396.72572 -396.72572 -0.22318523 -0.27785364 0.25907548 -0.65077753 -396.72572 0 937600 -396.72572 -396.72572 0.084390779 0.096123572 0.094334645 0.062714121 -396.72572 0 937611 -396.72572 -396.72572 -0.078927066 -0.081760079 -0.082090184 -0.072930936 -396.72572 0 Loop time of 0.548805 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.724427727 -396.725715031 -396.725715031 Force two-norm initial, final = 0.593732 0.000139632 Force max component initial, final = 0.459436 7.16614e-05 Final line search alpha, max atom move = 1 7.16614e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43723 | 0.43723 | 0.43723 | 0.0 | 79.67 Neigh | 0.047043 | 0.047043 | 0.047043 | 0.0 | 8.57 Comm | 0.017859 | 0.017859 | 0.017859 | 0.0 | 3.25 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.09 Other | | 0.04607 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937611 -396.77826 -396.77826 -402.55068 -50.143439 -482.31082 -675.19778 -396.77826 0 937700 -396.78017 -396.78017 10.102677 -12.995007 25.594376 17.708662 -396.78017 0 937800 -396.7802 -396.7802 -1.0656129 -6.7472122 -4.4218549 7.9722286 -396.7802 0 937900 -396.7802 -396.7802 0.23177164 0.11399073 0.38964928 0.19167491 -396.7802 0 938000 -396.7802 -396.7802 0.072702366 0.10353916 0.0025271604 0.11204078 -396.7802 0 938100 -396.7802 -396.7802 9.2852104e-06 5.6440591e-05 -5.5037906e-06 -2.3081169e-05 -396.7802 0 938200 -396.7802 -396.7802 8.285944e-08 5.2583224e-08 -5.9622106e-08 2.556172e-07 -396.7802 0 938221 -396.7802 -396.7802 9.5361118e-08 1.0422697e-07 1.2861166e-07 5.324472e-08 -396.7802 0 Loop time of 0.609481 on 1 procs for 610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.778261609 -396.780204679 -396.780204679 Force two-norm initial, final = 0.739177 1.56317e-10 Force max component initial, final = 0.589348 1.12237e-10 Final line search alpha, max atom move = 1 1.12237e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49833 | 0.49833 | 0.49833 | 0.0 | 81.76 Neigh | 0.039132 | 0.039132 | 0.039132 | 0.0 | 6.42 Comm | 0.019194 | 0.019194 | 0.019194 | 0.0 | 3.15 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.10 Other | | 0.05212 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 90 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938221 -396.83652 -396.83652 -322.30773 49.310173 -558.4648 -457.76857 -396.83652 0 938300 -396.83727 -396.83727 -6.9218209 -12.830818 14.059065 -21.99371 -396.83727 0 938400 -396.83729 -396.83729 -0.36077855 -0.60671425 -0.55874681 0.083125389 -396.83729 0 938500 -396.83729 -396.83729 -0.2564744 -0.32096202 -0.12642107 -0.3220401 -396.83729 0 938600 -396.83729 -396.83729 0.0018419834 -0.31369628 0.16982209 0.14940014 -396.83729 0 938700 -396.83729 -396.83729 -0.12290608 -0.13493033 -0.1672527 -0.066535225 -396.83729 0 938800 -396.83729 -396.83729 -0.005878907 -0.031377715 0.023934057 -0.010193064 -396.83729 0 938900 -396.83729 -396.83729 -0.019245365 0.0034085666 0.0099474612 -0.071092122 -396.83729 0 939000 -396.83729 -396.83729 -0.00016548471 -0.0017348007 -0.0007746184 0.002012965 -396.83729 0 939100 -396.83729 -396.83729 8.2572834e-07 -1.1312752e-06 1.845862e-06 1.7625982e-06 -396.83729 0 939184 -396.83729 -396.83729 -2.7292986e-08 -7.2710235e-08 2.0436993e-09 -1.1212423e-08 -396.83729 0 Loop time of 0.967343 on 1 procs for 963 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 = -396.836521319 -396.837288162 -396.837288162 Force two-norm initial, final = 0.637693 9.23734e-11 Force max component initial, final = 0.487302 6.34196e-11 Final line search alpha, max atom move = 1 6.34196e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80898 | 0.80898 | 0.80898 | 0.0 | 83.63 Neigh | 0.041306 | 0.041306 | 0.041306 | 0.0 | 4.27 Comm | 0.029703 | 0.029703 | 0.029703 | 0.0 | 3.07 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.10 Other | | 0.08622 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939184 -396.88032 -396.88032 -155.45694 281.75877 -577.58295 -170.54665 -396.88032 0 939200 -396.88049 -396.88049 -12.390783 -18.381232 -3.6413118 -15.149806 -396.88049 0 939300 -396.88051 -396.88051 2.0025216 2.1032229 2.6263422 1.2779996 -396.88051 0 939400 -396.88051 -396.88051 0.37380914 1.3857653 0.051616296 -0.31595421 -396.88051 0 939500 -396.88051 -396.88051 0.30020045 0.48309691 -0.10439911 0.52190356 -396.88051 0 939600 -396.88051 -396.88051 0.029522334 0.016162709 0.035090213 0.03731408 -396.88051 0 939700 -396.88051 -396.88051 1.9108253e-05 1.0059093e-05 1.9018655e-05 2.8247012e-05 -396.88051 0 939800 -396.88051 -396.88051 1.5834515e-06 1.1702138e-06 -9.1709788e-07 4.4972387e-06 -396.88051 0 939897 -396.88051 -396.88051 -1.3949487e-08 -2.2989275e-09 -2.32021e-08 -1.6347435e-08 -396.88051 0 Loop time of 0.673902 on 1 procs for 713 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.880319667 -396.88050882 -396.88050882 Force two-norm initial, final = 0.580402 2.50358e-11 Force max component initial, final = 0.503872 2.02464e-11 Final line search alpha, max atom move = 1 2.02464e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58789 | 0.58789 | 0.58789 | 0.0 | 87.24 Neigh | 0.0032094 | 0.0032094 | 0.0032094 | 0.0 | 0.48 Comm | 0.019639 | 0.019639 | 0.019639 | 0.0 | 2.91 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.11 Other | | 0.06232 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939897 -396.90054 -396.90054 -59.313219 428.2328 -550.64491 -55.527545 -396.90054 0 939900 -396.90071 -396.90071 -4.3748252 -9.5255726 0.51673195 -4.115635 -396.90071 0 940000 -396.90072 -396.90072 -0.12710086 -0.035031151 -0.10298461 -0.24328683 -396.90072 0 940100 -396.90072 -396.90072 0.042226325 0.020402509 -0.012815354 0.11909182 -396.90072 0 940200 -396.90072 -396.90072 -3.5439915e-05 -6.8327555e-05 -6.5469283e-05 2.7477093e-05 -396.90072 0 940300 -396.90072 -396.90072 3.6199731e-07 3.9189525e-06 4.5736788e-06 -7.4066394e-06 -396.90072 0 940400 -396.90072 -396.90072 1.623413e-08 1.9254884e-08 5.9251688e-09 2.3522338e-08 -396.90072 0 940434 -396.90072 -396.90072 2.8673435e-09 6.8628081e-09 -2.6989313e-09 4.4381538e-09 -396.90072 0 Loop time of 0.476165 on 1 procs for 537 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 = -396.900541456 -396.900716612 -396.900716612 Force two-norm initial, final = 0.610483 7.61554e-12 Force max component initial, final = 0.480321 5.9839e-12 Final line search alpha, max atom move = 1 5.9839e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41806 | 0.41806 | 0.41806 | 0.0 | 87.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013845 | 0.013845 | 0.013845 | 0.0 | 2.91 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.10 Other | | 0.0437 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940434 -396.89491 -396.89491 17.279089 540.0978 -497.19518 8.9346457 -396.89491 0 940500 -396.8951 -396.8951 0.073353956 0.089665157 -0.4631372 0.59353391 -396.8951 0 940600 -396.8951 -396.8951 0.20565006 0.52331841 0.30873744 -0.21510567 -396.8951 0 940700 -396.8951 -396.8951 -0.16383377 -0.22199548 0.22183269 -0.49133851 -396.8951 0 940800 -396.8951 -396.8951 -0.00064384411 0.020399681 -0.0531557 0.030824487 -396.8951 0 940900 -396.8951 -396.8951 -0.003770106 -0.0070839451 -0.0042750605 4.8687518e-05 -396.8951 0 941000 -396.8951 -396.8951 -1.1891234e-05 -3.5799678e-05 -4.4586647e-06 4.5846411e-06 -396.8951 0 941100 -396.8951 -396.8951 -4.3958191e-09 -2.3574426e-09 -4.1887617e-09 -6.641253e-09 -396.8951 0 941169 -396.8951 -396.8951 1.4590933e-09 2.4231356e-09 2.3095627e-09 -3.5541838e-10 -396.8951 0 Loop time of 0.68353 on 1 procs for 735 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 = -396.894912579 -396.89510313 -396.89510313 Force two-norm initial, final = 0.64041 4.7074e-12 Force max component initial, final = 0.471102 2.11274e-12 Final line search alpha, max atom move = 1 2.11274e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59529 | 0.59529 | 0.59529 | 0.0 | 87.09 Neigh | 0.0035553 | 0.0035553 | 0.0035553 | 0.0 | 0.52 Comm | 0.020007 | 0.020007 | 0.020007 | 0.0 | 2.93 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.10 Other | | 0.06384 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941169 -396.86206 -396.86206 93.618927 609.2436 -435.70794 107.32112 -396.86206 0 941200 -396.86227 -396.86227 -5.90576 -4.3250336 -18.342862 4.950616 -396.86227 0 941300 -396.86227 -396.86227 -0.60372264 -1.4966311 0.065689493 -0.3802263 -396.86227 0 941400 -396.86227 -396.86227 0.0065154317 0.0074203673 -0.018829117 0.030955045 -396.86227 0 941500 -396.86227 -396.86227 0.00099282824 -0.0025385993 0.0005090005 0.0050080835 -396.86227 0 941600 -396.86227 -396.86227 3.8574321e-07 8.169588e-07 1.0803732e-06 -7.4010233e-07 -396.86227 0 941631 -396.86227 -396.86227 -3.4076065e-06 -4.9393694e-06 -1.9642073e-06 -3.3192428e-06 -396.86227 0 Loop time of 0.417379 on 1 procs for 462 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 = -396.862057928 -396.862272132 -396.862272132 Force two-norm initial, final = 0.660138 5.49825e-09 Force max component initial, final = 0.531421 4.30686e-09 Final line search alpha, max atom move = 1 4.30686e-09 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36056 | 0.36056 | 0.36056 | 0.0 | 86.39 Neigh | 0.0048075 | 0.0048075 | 0.0048075 | 0.0 | 1.15 Comm | 0.012546 | 0.012546 | 0.012546 | 0.0 | 3.01 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.10 Other | | 0.03897 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 941631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941631 -396.79971 -396.79971 153.39417 586.42995 -376.37095 250.12349 -396.79971 0 941700 -396.8 -396.8 6.8374077 21.62399 9.179397 -10.291164 -396.8 0 941800 -396.8 -396.8 3.5805051 4.9387538 4.7111299 1.0916317 -396.8 0 941900 -396.8 -396.8 -0.36609883 -0.17566613 -0.28389024 -0.63874012 -396.8 0 942000 -396.8 -396.8 -0.0017304556 0.0036492536 0.0031481421 -0.011988762 -396.8 0 942100 -396.8 -396.8 2.2608422e-10 -5.6633042e-06 3.1773044e-06 2.4866781e-06 -396.8 0 942197 -396.8 -396.8 -3.937565e-09 -4.2785137e-09 -3.5434969e-09 -3.9906845e-09 -396.8 0 Loop time of 0.498252 on 1 procs for 566 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.799711387 -396.800004084 -396.800004084 Force two-norm initial, final = 0.646711 7.11771e-12 Force max component initial, final = 0.511554 3.73118e-12 Final line search alpha, max atom move = 1 3.73118e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42353 | 0.42353 | 0.42353 | 0.0 | 85.00 Neigh | 0.014239 | 0.014239 | 0.014239 | 0.0 | 2.86 Comm | 0.015263 | 0.015263 | 0.015263 | 0.0 | 3.06 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.10 Other | | 0.04462 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 942197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942197 -396.70603 -396.70603 188.54724 459.48385 -315.42129 421.57918 -396.70603 0 942200 -396.70618 -396.70618 71.034318 56.620317 55.081889 101.40075 -396.70618 0 942300 -396.70668 -396.70668 0.19539002 -0.59473905 1.2270637 -0.046154611 -396.70668 0 942400 -396.70668 -396.70668 1.1349462 0.22145824 2.0090917 1.1742885 -396.70668 0 942500 -396.70668 -396.70668 0.082438669 0.087231949 0.24462583 -0.084541774 -396.70668 0 942600 -396.70668 -396.70668 0.0018119966 0.036987947 -0.029029142 -0.0025228154 -396.70668 0 942700 -396.70668 -396.70668 2.1559135e-06 1.6651446e-06 2.1200216e-06 2.6825741e-06 -396.70668 0 942800 -396.70668 -396.70668 3.0620536e-09 5.6553407e-09 -2.9831679e-09 6.513988e-09 -396.70668 0 942877 -396.70668 -396.70668 -4.2964488e-09 1.2899457e-09 -1.5057696e-08 8.7840364e-10 -396.70668 0 Loop time of 0.645374 on 1 procs for 680 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.706031511 -396.706678086 -396.706678086 Force two-norm initial, final = 0.61502 1.43492e-11 Force max component initial, final = 0.400858 1.31423e-11 Final line search alpha, max atom move = 1 1.31423e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54628 | 0.54628 | 0.54628 | 0.0 | 84.65 Neigh | 0.018924 | 0.018924 | 0.018924 | 0.0 | 2.93 Comm | 0.019897 | 0.019897 | 0.019897 | 0.0 | 3.08 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.10 Other | | 0.0595 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942877 -396.58296 -396.58296 208.12758 243.63755 -247.69098 628.43617 -396.58296 0 942900 -396.58455 -396.58455 0.29258842 6.3184442 0.45299224 -5.8936712 -396.58455 0 943000 -396.58472 -396.58472 6.905804 3.9812418 9.6106928 7.1254772 -396.58472 0 943100 -396.58472 -396.58472 0.43320067 0.93264575 0.93010079 -0.56314452 -396.58472 0 943200 -396.58472 -396.58472 0.059445788 0.066504711 0.10049719 0.011335461 -396.58472 0 943300 -396.58472 -396.58472 0.00097795906 0.011274168 -0.010440081 0.00209979 -396.58472 0 943400 -396.58472 -396.58472 -5.1075739e-08 -1.164672e-06 -3.1931534e-06 4.2045982e-06 -396.58472 0 943500 -396.58472 -396.58472 2.64595e-08 2.8846569e-07 -9.1784122e-08 -1.1730307e-07 -396.58472 0 943576 -396.58472 -396.58472 -1.0122992e-08 -1.5245621e-08 -4.0590222e-09 -1.1064334e-08 -396.58472 0 Loop time of 0.646122 on 1 procs for 699 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 = -396.582955139 -396.584720693 -396.584720693 Force two-norm initial, final = 0.643568 1.80044e-11 Force max component initial, final = 0.548328 1.33035e-11 Final line search alpha, max atom move = 1 1.33035e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54103 | 0.54103 | 0.54103 | 0.0 | 83.74 Neigh | 0.0254 | 0.0254 | 0.0254 | 0.0 | 3.93 Comm | 0.020275 | 0.020275 | 0.020275 | 0.0 | 3.14 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.10 Other | | 0.0586 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943576 -396.43831 -396.43831 206.17597 -25.144539 -188.92595 832.59841 -396.43831 0 943600 -396.44176 -396.44176 12.961862 -58.332504 79.711594 17.506495 -396.44176 0 943700 -396.44225 -396.44225 -3.5119215 -12.913661 -3.3113502 5.6892467 -396.44225 0 943800 -396.44226 -396.44226 -2.7345671 -3.7905183 -4.5915394 0.17835642 -396.44226 0 943900 -396.44227 -396.44227 0.64648127 0.60134006 0.011275346 1.3268284 -396.44227 0 944000 -396.44227 -396.44227 -0.091706127 -0.093536411 -0.090345371 -0.0912366 -396.44227 0 944087 -396.44227 -396.44227 0.15055201 0.21395335 0.0017959471 0.23590672 -396.44227 0 Loop time of 0.497382 on 1 procs for 511 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 = -396.438310976 -396.442265368 -396.442265368 Force two-norm initial, final = 0.775031 0.000279416 Force max component initial, final = 0.726599 0.000205827 Final line search alpha, max atom move = 1 0.000205827 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3976 | 0.3976 | 0.3976 | 0.0 | 79.94 Neigh | 0.039793 | 0.039793 | 0.039793 | 0.0 | 8.00 Comm | 0.016464 | 0.016464 | 0.016464 | 0.0 | 3.31 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.09 Other | | 0.04297 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944087 -396.28429 -396.28429 190.76064 -241.30761 -132.88567 946.47519 -396.28429 0 944100 -396.28893 -396.28893 54.93243 95.078194 94.32585 -24.606753 -396.28893 0 944200 -396.29025 -396.29025 -6.4949011 -12.670505 -4.9379608 -1.8762374 -396.29025 0 944300 -396.29026 -396.29026 -0.045646476 0.010556366 -0.16878907 0.021293279 -396.29026 0 944400 -396.29026 -396.29026 -0.24625083 -0.05616452 -0.89778751 0.21519954 -396.29026 0 944500 -396.29026 -396.29026 -0.082765343 0.0093858428 -0.16545301 -0.092228859 -396.29026 0 944600 -396.29026 -396.29026 -0.096084855 -0.022047959 -0.35020177 0.083995162 -396.29026 0 944700 -396.29026 -396.29026 -0.064198652 -0.031999591 -0.19236123 0.031764863 -396.29026 0 944800 -396.29026 -396.29026 -0.042578439 -0.04909976 -0.044487407 -0.034148149 -396.29026 0 944900 -396.29026 -396.29026 -3.8640818e-05 0.00024691097 -0.0002823849 -8.044852e-05 -396.29026 0 945000 -396.29026 -396.29026 2.8352741e-07 -1.1330532e-08 4.6893859e-07 3.9297417e-07 -396.29026 0 945085 -396.29026 -396.29026 9.916664e-09 1.0551355e-08 2.2465042e-08 -3.2664052e-09 -396.29026 0 Loop time of 0.951801 on 1 procs for 998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.284290199 -396.290261661 -396.290261661 Force two-norm initial, final = 0.896852 3.36546e-11 Force max component initial, final = 0.826198 1.96162e-11 Final line search alpha, max atom move = 1 1.96162e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80031 | 0.80031 | 0.80031 | 0.0 | 84.08 Neigh | 0.032607 | 0.032607 | 0.032607 | 0.0 | 3.43 Comm | 0.029808 | 0.029808 | 0.029808 | 0.0 | 3.13 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.10 Other | | 0.08794 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945085 -396.13021 -396.13021 157.60187 -343.40512 -77.634726 893.84545 -396.13021 0 945100 -396.13523 -396.13523 -102.25169 -505.37733 96.970886 101.65136 -396.13523 0 945200 -396.13604 -396.13604 4.3930279 2.1201154 -24.264975 35.323943 -396.13604 0 945300 -396.13606 -396.13606 -2.1032421 -0.95597385 -3.450381 -1.9033714 -396.13606 0 945400 -396.13606 -396.13606 -0.5168968 0.71979144 -3.0288916 0.75840972 -396.13606 0 945500 -396.13606 -396.13606 -0.0070685317 0.065136591 -0.34521906 0.25887688 -396.13606 0 945600 -396.13606 -396.13606 -0.020400795 -0.011141131 -0.03705059 -0.013010663 -396.13606 0 945700 -396.13606 -396.13606 -0.00025845657 0.00026384405 -0.00020718598 -0.00083202777 -396.13606 0 945800 -396.13606 -396.13606 -1.0610457e-05 -1.121403e-05 -1.1488976e-05 -9.1283657e-06 -396.13606 0 945900 -396.13606 -396.13606 -1.0034204e-07 -2.1718131e-07 1.5330658e-08 -9.9175477e-08 -396.13606 0 945901 -396.13606 -396.13606 1.3238754e-07 -3.3166678e-08 3.036424e-07 1.266869e-07 -396.13606 0 Loop time of 0.778085 on 1 procs for 816 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 = -396.130211908 -396.136062546 -396.136062546 Force two-norm initial, final = 0.875199 2.89721e-10 Force max component initial, final = 0.780518 2.65206e-10 Final line search alpha, max atom move = 1 2.65206e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63812 | 0.63812 | 0.63812 | 0.0 | 82.01 Neigh | 0.043539 | 0.043539 | 0.043539 | 0.0 | 5.60 Comm | 0.025347 | 0.025347 | 0.025347 | 0.0 | 3.26 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.10 Other | | 0.07015 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 91 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945901 -395.97973 -395.97973 144.37876 -343.5862 -29.100695 805.82316 -395.97973 0 946000 -395.98495 -395.98495 -0.82345165 -1.427584 -0.079898512 -0.96287242 -395.98495 0 946100 -395.98496 -395.98496 0.043956476 1.7960556 1.038943 -2.7031292 -395.98496 0 946200 -395.98496 -395.98496 0.15356017 -1.1739354 2.0981225 -0.46350661 -395.98496 0 946300 -395.98496 -395.98496 -0.072260695 -0.11974557 -0.041601143 -0.055435372 -395.98496 0 946400 -395.98496 -395.98496 -0.0002242537 -0.024637336 -0.029441189 0.053405764 -395.98496 0 946500 -395.98496 -395.98496 -0.0037528389 0.01893757 -0.034813598 0.004617511 -395.98496 0 946600 -395.98496 -395.98496 -0.037060683 -0.030022558 -0.047065009 -0.034094483 -395.98496 0 946700 -395.98496 -395.98496 1.1748315e-06 -1.5720545e-05 9.1792502e-05 -7.2547463e-05 -395.98496 0 946800 -395.98496 -395.98496 3.5659693e-09 4.5971996e-08 -1.5863687e-08 -1.9410402e-08 -395.98496 0 946900 -395.98496 -395.98496 -2.7981709e-09 -4.5164248e-09 -2.0600597e-09 -1.8180283e-09 -395.98496 0 946925 -395.98496 -395.98496 8.2728599e-10 2.340425e-10 3.3520306e-09 -1.1042152e-09 -395.98496 0 Loop time of 0.945441 on 1 procs for 1024 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.979729056 -395.984957686 -395.984957686 Force two-norm initial, final = 0.801425 3.57764e-12 Force max component initial, final = 0.703892 2.9286e-12 Final line search alpha, max atom move = 1 2.9286e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79986 | 0.79986 | 0.79986 | 0.0 | 84.60 Neigh | 0.02678 | 0.02678 | 0.02678 | 0.0 | 2.83 Comm | 0.029296 | 0.029296 | 0.029296 | 0.0 | 3.10 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.10 Other | | 0.08833 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946925 -396.00136 -396.00136 -42.040869 -33.391841 19.351997 -112.08276 -396.00136 0 947000 -396.00144 -396.00144 -0.29967029 0.39896995 -0.92549556 -0.37248525 -396.00144 0 947100 -396.00144 -396.00144 0.03275908 0.09085354 -0.13538935 0.14281305 -396.00144 0 947200 -396.00144 -396.00144 1.7804165e-05 1.4023791e-06 -1.9138005e-05 7.1148122e-05 -396.00144 0 947300 -396.00144 -396.00144 1.4446687e-05 1.6184922e-05 1.4080831e-05 1.3074308e-05 -396.00144 0 947400 -396.00144 -396.00144 -1.3306575e-07 -1.3182444e-07 -2.1824497e-07 -4.9127829e-08 -396.00144 0 947476 -396.00144 -396.00144 3.7867463e-09 6.1221142e-09 8.1757208e-09 -2.9375959e-09 -396.00144 0 Loop time of 0.481916 on 1 procs for 551 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.001364358 -396.00143709 -396.00143709 Force two-norm initial, final = 0.106855 1.21473e-11 Force max component initial, final = 0.097938 7.14348e-12 Final line search alpha, max atom move = 1 7.14348e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41147 | 0.41147 | 0.41147 | 0.0 | 85.38 Neigh | 0.010433 | 0.010433 | 0.010433 | 0.0 | 2.16 Comm | 0.014885 | 0.014885 | 0.014885 | 0.0 | 3.09 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.10 Other | | 0.04454 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 947476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947476 -395.85502 -395.85502 108.08844 -323.41285 -52.597559 700.27572 -395.85502 0 947500 -395.8588 -395.8588 -61.751579 -204.6179 -63.284477 82.647636 -395.8588 0 947600 -395.85917 -395.85917 8.308592 8.4597009 13.686814 2.7792609 -395.85917 0 947700 -395.85917 -395.85917 0.62808992 0.060733537 -0.44155208 2.2650883 -395.85917 0 947800 -395.85917 -395.85917 -0.2302778 -0.26755146 -0.22606427 -0.19721767 -395.85917 0 947900 -395.85917 -395.85917 0.059960526 0.043352866 0.068232594 0.068296117 -395.85917 0 948000 -395.85917 -395.85917 6.4281527e-06 7.332435e-06 6.1380308e-06 5.8139925e-06 -395.85917 0 948100 -395.85917 -395.85917 1.289116e-07 1.5603135e-07 1.2634998e-07 1.0435346e-07 -395.85917 0 948200 -395.85917 -395.85917 -6.9912538e-10 2.039672e-08 -1.0977976e-09 -2.1396299e-08 -395.85917 0 948248 -395.85917 -395.85917 -1.2978457e-09 -2.5065382e-09 1.0194458e-09 -2.4064448e-09 -395.85917 0 Loop time of 0.737172 on 1 procs for 772 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.85502096 -395.859172988 -395.859172988 Force two-norm initial, final = 0.708408 3.47442e-12 Force max component initial, final = 0.611868 2.19133e-12 Final line search alpha, max atom move = 1 2.19133e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62336 | 0.62336 | 0.62336 | 0.0 | 84.56 Neigh | 0.02024 | 0.02024 | 0.02024 | 0.0 | 2.75 Comm | 0.023031 | 0.023031 | 0.023031 | 0.0 | 3.12 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.10 Other | | 0.06962 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948248 -395.72583 -395.72583 101.31906 -278.06235 -45.260918 627.28046 -395.72583 0 948300 -395.72912 -395.72912 -88.950685 -78.609448 -73.615518 -114.62709 -395.72912 0 948400 -395.72932 -395.72932 -4.0154018 -11.199883 0.29053703 -1.1368597 -395.72932 0 948500 -395.72932 -395.72932 -1.0944076 -2.7784631 2.6524393 -3.1571991 -395.72932 0 948600 -395.72932 -395.72932 -0.45790616 -1.5276142 -0.058262514 0.21215823 -395.72932 0 948700 -395.72932 -395.72932 0.0096007517 0.0086871774 -0.0016901616 0.021805239 -395.72932 0 948800 -395.72932 -395.72932 0.00046009444 -0.0046857879 -0.019303368 0.025369439 -395.72932 0 948900 -395.72932 -395.72932 -2.0428173e-05 -0.0001573411 -5.0247668e-05 0.00014630425 -395.72932 0 949000 -395.72932 -395.72932 1.0284123e-05 3.4630263e-07 2.3736395e-05 6.7696712e-06 -395.72932 0 949100 -395.72932 -395.72932 1.4963493e-08 -2.8179683e-09 4.3789443e-09 4.3329502e-08 -395.72932 0 949116 -395.72932 -395.72932 3.1716541e-09 4.5274437e-09 4.0101454e-09 9.7737309e-10 -395.72932 0 Loop time of 0.761874 on 1 procs for 868 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.72583088 -395.729323925 -395.729323925 Force two-norm initial, final = 0.630984 6.4722e-12 Force max component initial, final = 0.548247 3.95904e-12 Final line search alpha, max atom move = 1 3.95904e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63224 | 0.63224 | 0.63224 | 0.0 | 82.98 Neigh | 0.03812 | 0.03812 | 0.03812 | 0.0 | 5.00 Comm | 0.024202 | 0.024202 | 0.024202 | 0.0 | 3.18 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.10 Other | | 0.06638 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949116 -395.61426 -395.61426 89.24658 -247.39594 -50.592775 565.72846 -395.61426 0 949200 -395.61706 -395.61706 -7.3030239 -7.5069612 16.273602 -30.675713 -395.61706 0 949300 -395.61708 -395.61708 0.39969865 3.9352103 -0.53062487 -2.2054895 -395.61708 0 949400 -395.61708 -395.61708 0.39836724 1.3507229 -0.25789425 0.10227311 -395.61708 0 949500 -395.61708 -395.61708 0.051155478 1.1470426 -0.15141105 -0.84216513 -395.61708 0 949600 -395.61708 -395.61708 -0.048825731 -0.029632342 -0.071424138 -0.045420712 -395.61708 0 949700 -395.61708 -395.61708 7.1933513e-05 -2.3208641e-05 -0.00029274108 0.00053175026 -395.61708 0 949800 -395.61708 -395.61708 1.7148087e-05 4.1218758e-05 8.6152877e-06 1.6102148e-06 -395.61708 0 949900 -395.61708 -395.61708 -2.1099333e-08 -1.309392e-08 -3.0536227e-08 -1.9667853e-08 -395.61708 0 949985 -395.61708 -395.61708 -1.6740104e-09 3.2143558e-09 1.5940918e-09 -9.8304789e-09 -395.61708 0 Loop time of 0.801191 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.614261602 -395.617076959 -395.617076959 Force two-norm initial, final = 0.566474 9.87345e-12 Force max component initial, final = 0.494596 8.59344e-12 Final line search alpha, max atom move = 1 8.59344e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66774 | 0.66774 | 0.66774 | 0.0 | 83.34 Neigh | 0.035738 | 0.035738 | 0.035738 | 0.0 | 4.46 Comm | 0.025051 | 0.025051 | 0.025051 | 0.0 | 3.13 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.10 Other | | 0.0717 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949985 -395.52431 -395.52431 51.640563 -266.69392 -70.067739 491.68335 -395.52431 0 950000 -395.52583 -395.52583 -206.91426 -94.544933 -74.762411 -451.43544 -395.52583 0 950100 -395.52629 -395.52629 4.6188487 1.7532061 3.3919949 8.7113451 -395.52629 0 950200 -395.5263 -395.5263 1.2184791 -0.37257842 2.4853718 1.5426439 -395.5263 0 950300 -395.5263 -395.5263 0.90413624 -0.58277785 1.2839015 2.011285 -395.5263 0 950400 -395.5263 -395.5263 -0.088642381 -0.05239673 -0.059233434 -0.15429698 -395.5263 0 950500 -395.5263 -395.5263 0.0079882792 0.0073875997 0.013753123 0.0028241151 -395.5263 0 950600 -395.5263 -395.5263 -6.8136678e-05 -0.00037255713 0.00029278639 -0.0001246393 -395.5263 0 950700 -395.5263 -395.5263 -9.1405619e-07 -2.7325847e-07 -1.4773943e-06 -9.9151576e-07 -395.5263 0 950800 -395.5263 -395.5263 -5.5673409e-08 1.5026997e-08 -4.6267418e-08 -1.357798e-07 -395.5263 0 950900 -395.5263 -395.5263 2.39424e-10 9.0687731e-10 6.7276273e-09 -6.9162326e-09 -395.5263 0 950901 -395.5263 -395.5263 8.4139113e-10 4.4159552e-10 8.7020387e-10 1.212374e-09 -395.5263 0 Loop time of 0.822348 on 1 procs for 916 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 = -395.524307771 -395.52629839 -395.52629839 Force two-norm initial, final = 0.510225 1.75768e-12 Force max component initial, final = 0.429985 1.0601e-12 Final line search alpha, max atom move = 1 1.0601e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69575 | 0.69575 | 0.69575 | 0.0 | 84.61 Neigh | 0.027184 | 0.027184 | 0.027184 | 0.0 | 3.31 Comm | 0.025094 | 0.025094 | 0.025094 | 0.0 | 3.05 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.03 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.10 Other | | 0.0733 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950901 -395.45688 -395.45688 -38.924305 -387.51942 -98.10348 368.84998 -395.45688 0 951000 -395.45789 -395.45789 0.4528476 1.2468616 -4.8606511 4.9723322 -395.45789 0 951100 -395.4579 -395.4579 -2.389549 -0.17224184 -4.8028738 -2.1935313 -395.4579 0 951200 -395.4579 -395.4579 -0.10920241 -0.0008752685 -0.79994354 0.47321159 -395.4579 0 951300 -395.4579 -395.4579 0.031072726 0.059614884 0.01464334 0.018959955 -395.4579 0 951400 -395.4579 -395.4579 -9.9736189e-05 -0.00029460272 -0.0006663607 0.00066175485 -395.4579 0 951500 -395.4579 -395.4579 3.0217716e-05 1.7291711e-05 -1.8657109e-05 9.2018546e-05 -395.4579 0 951600 -395.4579 -395.4579 -3.886712e-10 -4.1594793e-08 1.4814212e-08 2.5614568e-08 -395.4579 0 951686 -395.4579 -395.4579 -1.0435932e-09 1.2457277e-09 -2.5052444e-09 -1.8712628e-09 -395.4579 0 Loop time of 0.688421 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.456883957 -395.457896721 -395.457896721 Force two-norm initial, final = 0.483464 5.61411e-12 Force max component initial, final = 0.338975 2.19162e-12 Final line search alpha, max atom move = 1 2.19162e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58476 | 0.58476 | 0.58476 | 0.0 | 84.94 Neigh | 0.022112 | 0.022112 | 0.022112 | 0.0 | 3.21 Comm | 0.020908 | 0.020908 | 0.020908 | 0.0 | 3.04 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.10 Other | | 0.05986 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951686 -395.41019 -395.41019 -106.7015 -455.23959 -98.903309 234.0384 -395.41019 0 951700 -395.41045 -395.41045 -2.5401196 5.0922283 -19.092367 6.3797802 -395.41045 0 951800 -395.41056 -395.41056 0.67399738 -1.0102593 3.1976781 -0.16542659 -395.41056 0 951900 -395.41056 -395.41056 0.084801221 0.052019896 0.06604398 0.13633979 -395.41056 0 952000 -395.41056 -395.41056 0.018943286 -0.005609913 0.0779975 -0.015557729 -395.41056 0 952100 -395.41056 -395.41056 0.0022815481 0.0025596963 0.0027461375 0.0015388105 -395.41056 0 952176 -395.41056 -395.41056 1.1714043e-06 1.2050591e-05 -9.7738665e-06 1.2374886e-06 -395.41056 0 Loop time of 0.479582 on 1 procs for 490 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 = -395.410185529 -395.41055957 -395.41055957 Force two-norm initial, final = 0.45821 1.39311e-08 Force max component initial, final = 0.398261 1.05452e-08 Final line search alpha, max atom move = 1 1.05452e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40329 | 0.40329 | 0.40329 | 0.0 | 84.09 Neigh | 0.018564 | 0.018564 | 0.018564 | 0.0 | 3.87 Comm | 0.014463 | 0.014463 | 0.014463 | 0.0 | 3.02 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.10 Other | | 0.04271 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 952176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952176 -395.38467 -395.38467 -77.544755 -298.84617 -63.79731 130.00922 -395.38467 0 952200 -395.38476 -395.38476 12.514437 -15.1112 37.783616 14.870894 -395.38476 0 952300 -395.38478 -395.38478 1.214519 1.5296081 1.5322223 0.58172665 -395.38478 0 952400 -395.38478 -395.38478 -0.016059838 0.2704922 -0.039670415 -0.27900129 -395.38478 0 952500 -395.38478 -395.38478 0.23397542 -0.045247693 0.29238703 0.45478691 -395.38478 0 952600 -395.38478 -395.38478 -0.5630196 -1.0133212 -0.61711471 -0.058622875 -395.38478 0 952673 -395.38478 -395.38478 0.0011256384 0.0024410922 0.0027768429 -0.0018410198 -395.38478 0 Loop time of 0.472253 on 1 procs for 497 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 = -395.384666785 -395.384777421 -395.384777421 Force two-norm initial, final = 0.291244 9.312e-06 Force max component initial, final = 0.261446 2.67147e-06 Final line search alpha, max atom move = 1 2.67147e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40453 | 0.40453 | 0.40453 | 0.0 | 85.66 Neigh | 0.011337 | 0.011337 | 0.011337 | 0.0 | 2.40 Comm | 0.013912 | 0.013912 | 0.013912 | 0.0 | 2.95 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.10 Other | | 0.0419 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 952673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952673 -395.38195 -395.38195 -3.544221 -28.092594 -8.1493807 25.609312 -395.38195 0 952700 -395.38197 -395.38197 -0.17573367 -1.9375605 0.36495304 1.0454065 -395.38197 0 952800 -395.38197 -395.38197 0.80624002 -3.6529664 -0.042775746 6.1144623 -395.38197 0 952900 -395.38197 -395.38197 -1.8282434 -0.96385681 -2.3654988 -2.1553746 -395.38197 0 953000 -395.38197 -395.38197 1.1643786 1.6210062 0.88006761 0.99206188 -395.38197 0 953100 -395.38197 -395.38197 0.10195641 0.61898174 0.13074895 -0.44386147 -395.38197 0 953200 -395.38197 -395.38197 0.043338304 -0.085770473 -0.00081847714 0.21660386 -395.38197 0 953300 -395.38197 -395.38197 0.013904976 0.01349169 0.0088024598 0.019420777 -395.38197 0 953305 -395.38197 -395.38197 -0.0061689007 0.011737738 -0.026322787 -0.0039216525 -395.38197 0 Loop time of 0.587229 on 1 procs for 632 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 = -395.381954692 -395.381968154 -395.381968154 Force two-norm initial, final = 0.0347225 3.61568e-05 Force max component initial, final = 0.0245767 2.30285e-05 Final line search alpha, max atom move = 1 2.30285e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51562 | 0.51562 | 0.51562 | 0.0 | 87.81 Neigh | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.18 Comm | 0.016696 | 0.016696 | 0.016696 | 0.0 | 2.84 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.10 Other | | 0.05314 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953305 -395.40252 -395.40252 67.116758 247.98126 50.303954 -96.934939 -395.40252 0 953400 -395.40259 -395.40259 2.9898612 7.9858909 -3.1592355 4.1429283 -395.40259 0 953500 -395.40259 -395.40259 3.7713935 1.0999326 5.5729759 4.6412719 -395.40259 0 953600 -395.4026 -395.4026 1.1188817 1.4107617 1.3025302 0.64335331 -395.4026 0 953700 -395.4026 -395.4026 -0.22719909 -0.55927462 -0.33697082 0.21464816 -395.4026 0 953800 -395.4026 -395.4026 0.076163904 0.063081655 0.21219556 -0.046785504 -395.4026 0 953900 -395.4026 -395.4026 0.041564124 -0.084815898 -0.014941769 0.22445004 -395.4026 0 954000 -395.4026 -395.4026 -0.018911304 -0.033800439 0.050161434 -0.073094908 -395.4026 0 954100 -395.4026 -395.4026 -0.0058392027 -0.0058523377 -0.004736195 -0.0069290755 -395.4026 0 954200 -395.4026 -395.4026 -1.3968798e-05 -4.099259e-05 -1.2309541e-06 3.1714925e-07 -395.4026 0 954300 -395.4026 -395.4026 -1.1669778e-10 1.0123456e-09 -5.3070579e-10 -8.3173312e-10 -395.4026 0 954354 -395.4026 -395.4026 7.8051437e-09 2.6423545e-08 -4.0109364e-09 1.0028223e-09 -395.4026 0 Loop time of 0.948026 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 = -395.402521802 -395.402595885 -395.402595885 Force two-norm initial, final = 0.23762 2.35768e-11 Force max component initial, final = 0.216947 2.31139e-11 Final line search alpha, max atom move = 1 2.31139e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82744 | 0.82744 | 0.82744 | 0.0 | 87.28 Neigh | 0.0081735 | 0.0081735 | 0.0081735 | 0.0 | 0.86 Comm | 0.027131 | 0.027131 | 0.027131 | 0.0 | 2.86 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.10 Other | | 0.08414 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 954354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954354 -395.44573 -395.44573 88.313663 424.90251 93.703677 -253.6652 -395.44573 0 954400 -395.44604 -395.44604 -6.3605666 1.0283423 -11.206025 -8.9040175 -395.44604 0 954500 -395.4461 -395.4461 -0.097756515 0.15843444 0.041855725 -0.49355971 -395.4461 0 954600 -395.4461 -395.4461 3.0606136 3.2747807 3.2569151 2.650145 -395.4461 0 954700 -395.4461 -395.4461 0.21466881 0.15309916 0.60826519 -0.11735791 -395.4461 0 954800 -395.4461 -395.4461 -0.70418276 -0.42444296 -1.229927 -0.45817836 -395.4461 0 954900 -395.4461 -395.4461 -0.39481283 -0.36536436 -0.50571276 -0.31336136 -395.4461 0 955000 -395.4461 -395.4461 0.00294651 0.0014278212 -0.029003316 0.036415025 -395.4461 0 955100 -395.4461 -395.4461 -0.074642297 -0.039488431 -0.11152431 -0.072914153 -395.4461 0 955200 -395.4461 -395.4461 0.00010482767 0.00017076803 3.6806515e-05 0.00010690845 -395.4461 0 955300 -395.4461 -395.4461 3.2554784e-08 3.2511811e-07 -9.4183853e-08 -1.3326991e-07 -395.4461 0 955400 -395.4461 -395.4461 2.5243738e-08 1.063956e-08 4.7744325e-08 1.7347329e-08 -395.4461 0 955449 -395.4461 -395.4461 -1.7862619e-09 -1.7357084e-08 4.5206776e-09 7.4776209e-09 -395.4461 0 Loop time of 1.01902 on 1 procs for 1095 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 = -395.44573002 -395.446103395 -395.446103395 Force two-norm initial, final = 0.442534 1.75661e-11 Force max component initial, final = 0.371732 1.51812e-11 Final line search alpha, max atom move = 1 1.51812e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86756 | 0.86756 | 0.86756 | 0.0 | 85.14 Neigh | 0.03278 | 0.03278 | 0.03278 | 0.0 | 3.22 Comm | 0.030093 | 0.030093 | 0.030093 | 0.0 | 2.95 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.10 Other | | 0.08735 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955449 -395.51143 -395.51143 10.950817 388.57475 106.92019 -462.64249 -395.51143 0 955500 -395.51253 -395.51253 -21.011251 -10.130718 -27.989114 -24.913921 -395.51253 0 955600 -395.5126 -395.5126 4.6849933 1.1509882 1.3071594 11.596832 -395.5126 0 955700 -395.5126 -395.5126 3.1981633 6.5866155 4.3937059 -1.3858317 -395.5126 0 955800 -395.5126 -395.5126 1.8532869 1.3432734 1.6073689 2.6092183 -395.5126 0 955900 -395.5126 -395.5126 0.19379573 0.2559108 0.11070697 0.21476943 -395.5126 0 956000 -395.5126 -395.5126 0.048599592 -0.06833608 0.088214873 0.12591998 -395.5126 0 956100 -395.5126 -395.5126 0.063123572 0.024793983 0.097372039 0.067204694 -395.5126 0 956200 -395.5126 -395.5126 -0.0010512821 -0.0097394823 0.012139738 -0.0055541015 -395.5126 0 956300 -395.5126 -395.5126 6.2657429e-05 0.00015138734 -7.9430155e-05 0.0001160151 -395.5126 0 956400 -395.5126 -395.5126 -3.0514438e-08 5.0732726e-08 2.5977766e-08 -1.6825381e-07 -395.5126 0 956500 -395.5126 -395.5126 3.6491957e-08 5.5523511e-08 3.4144081e-08 1.9808279e-08 -395.5126 0 956531 -395.5126 -395.5126 -4.2114372e-09 -6.6528672e-09 -7.426795e-09 1.4453505e-09 -395.5126 0 Loop time of 1.04614 on 1 procs for 1082 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 = -395.511428918 -395.512602676 -395.512602676 Force two-norm initial, final = 0.543113 1.09402e-11 Force max component initial, final = 0.404741 6.49638e-12 Final line search alpha, max atom move = 1 6.49638e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89595 | 0.89595 | 0.89595 | 0.0 | 85.64 Neigh | 0.027669 | 0.027669 | 0.027669 | 0.0 | 2.64 Comm | 0.030704 | 0.030704 | 0.030704 | 0.0 | 2.93 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.03 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.10 Other | | 0.09049 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956531 -395.60199 -395.60199 -122.3156 222.31782 86.903671 -676.16828 -395.60199 0 956600 -395.60447 -395.60447 -5.155173 -4.1127959 -3.3866038 -7.9661194 -395.60447 0 956700 -395.6045 -395.6045 0.50826613 2.6502032 -2.6676692 1.5422644 -395.6045 0 956800 -395.60451 -395.60451 -0.33060331 -0.54750429 0.099029951 -0.54333559 -395.60451 0 956900 -395.60451 -395.60451 -0.21823344 -0.86997633 -1.6824826 1.8977586 -395.60451 0 957000 -395.60451 -395.60451 -0.022970775 -0.037170132 0.0013684814 -0.033110673 -395.60451 0 957100 -395.60451 -395.60451 0.012707368 0.0098168975 0.01079244 0.017512768 -395.60451 0 957200 -395.60451 -395.60451 -4.6565992e-05 -0.00044638459 -0.00021210766 0.00051879427 -395.60451 0 957300 -395.60451 -395.60451 1.2934916e-06 1.3389287e-06 1.3291547e-06 1.2123915e-06 -395.60451 0 957400 -395.60451 -395.60451 -1.2466543e-09 -4.7856817e-09 3.4038508e-09 -2.3581321e-09 -395.60451 0 957434 -395.60451 -395.60451 -2.8684358e-10 -3.267723e-09 -4.6542384e-11 2.4537347e-09 -395.60451 0 Loop time of 0.845325 on 1 procs for 903 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.601990991 -395.604508464 -395.604508464 Force two-norm initial, final = 0.641374 6.56131e-12 Force max component initial, final = 0.59146 2.85714e-12 Final line search alpha, max atom move = 1 2.85714e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7153 | 0.7153 | 0.7153 | 0.0 | 84.62 Neigh | 0.032409 | 0.032409 | 0.032409 | 0.0 | 3.83 Comm | 0.024957 | 0.024957 | 0.024957 | 0.0 | 2.95 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.10 Other | | 0.07161 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 75 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957434 -395.71871 -395.71871 -188.05315 167.07272 65.140724 -796.37289 -395.71871 0 957500 -395.72218 -395.72218 -52.106719 -69.910229 -58.443404 -27.966524 -395.72218 0 957600 -395.72224 -395.72224 -0.87972555 -2.7718733 -4.6364379 4.7691346 -395.72224 0 957700 -395.72224 -395.72224 0.49807548 -1.2112958 -0.54078286 3.2463051 -395.72224 0 957800 -395.72224 -395.72224 0.016935585 -0.34027402 0.16295365 0.22812712 -395.72224 0 957900 -395.72224 -395.72224 0.00080557868 0.0023219454 -0.0035502861 0.0036450767 -395.72224 0 957927 -395.72224 -395.72224 0.0013105982 0.0010802283 0.0023632906 0.00048827557 -395.72224 0 Loop time of 0.488425 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.718714749 -395.722240851 -395.722240851 Force two-norm initial, final = 0.734594 7.34432e-06 Force max component initial, final = 0.696407 2.06594e-06 Final line search alpha, max atom move = 1 2.06594e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40132 | 0.40132 | 0.40132 | 0.0 | 82.17 Neigh | 0.031492 | 0.031492 | 0.031492 | 0.0 | 6.45 Comm | 0.015027 | 0.015027 | 0.015027 | 0.0 | 3.08 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.09 Other | | 0.04004 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 66 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 : 957927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957927 -395.85763 -395.85763 -191.44221 204.43681 56.51662 -835.28007 -395.85763 0 958000 -395.86158 -395.86158 -1.5204812 -30.450305 -11.24912 37.137982 -395.86158 0 958100 -395.8616 -395.8616 -2.4349023 3.3541704 -4.9082252 -5.7506522 -395.8616 0 958200 -395.8616 -395.8616 -0.14257636 -0.093702961 0.037390558 -0.37141668 -395.8616 0 958300 -395.8616 -395.8616 -0.005441675 -0.2826777 0.20197849 0.064374183 -395.8616 0 958400 -395.8616 -395.8616 -4.7946589e-05 0.00042052041 -0.0014026027 0.00083824256 -395.8616 0 958500 -395.8616 -395.8616 -7.7754196e-08 -5.08271e-07 -1.01006e-06 1.2850684e-06 -395.8616 0 958600 -395.8616 -395.8616 4.1335495e-07 6.1386932e-07 7.1029333e-07 -8.4097799e-08 -395.8616 0 958675 -395.8616 -395.8616 5.970246e-09 -2.5190347e-11 -3.9598712e-10 1.8331916e-08 -395.8616 0 Loop time of 0.718428 on 1 procs for 748 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 = -395.857632813 -395.861603792 -395.861603792 Force two-norm initial, final = 0.779378 2.19386e-11 Force max component initial, final = 0.730195 1.60281e-11 Final line search alpha, max atom move = 1 1.60281e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60894 | 0.60894 | 0.60894 | 0.0 | 84.76 Neigh | 0.027399 | 0.027399 | 0.027399 | 0.0 | 3.81 Comm | 0.021489 | 0.021489 | 0.021489 | 0.0 | 2.99 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.11 Other | | 0.05967 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958675 -396.01132 -396.01132 -166.53273 279.11706 57.429936 -836.14518 -396.01132 0 958700 -396.01489 -396.01489 103.73533 42.455772 283.22501 -14.474801 -396.01489 0 958800 -396.01546 -396.01546 -1.2332611 4.3045694 -6.9862436 -1.0181091 -396.01546 0 958900 -396.01546 -396.01546 -0.34125079 -0.45694179 1.1983837 -1.7651943 -396.01546 0 959000 -396.01546 -396.01546 -0.092029177 -2.3265038 0.63594478 1.4144714 -396.01546 0 959100 -396.01546 -396.01546 -0.068412753 -0.23415675 0.1509946 -0.1220761 -396.01546 0 959200 -396.01546 -396.01546 -0.00017463772 -4.4246809e-05 -0.00028304191 -0.00019662443 -396.01546 0 959300 -396.01546 -396.01546 -5.9788878e-07 -1.435433e-06 -5.0476563e-07 1.4653226e-07 -396.01546 0 959400 -396.01546 -396.01546 2.1963902e-07 1.6902596e-07 3.9763999e-07 9.2251111e-08 -396.01546 0 959429 -396.01546 -396.01546 5.6128003e-09 1.4905466e-08 -1.0687375e-08 1.2620309e-08 -396.01546 0 Loop time of 0.721028 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.011318934 -396.015459169 -396.015459169 Force two-norm initial, final = 0.801872 2.16154e-11 Force max component initial, final = 0.730744 1.30205e-11 Final line search alpha, max atom move = 1 1.30205e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60671 | 0.60671 | 0.60671 | 0.0 | 84.14 Neigh | 0.031603 | 0.031603 | 0.031603 | 0.0 | 4.38 Comm | 0.021341 | 0.021341 | 0.021341 | 0.0 | 2.96 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.09 Other | | 0.06055 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959429 -396.17135 -396.17135 -146.10073 344.67813 62.145815 -845.12613 -396.17135 0 959500 -396.17566 -396.17566 45.03394 -1.0037359 52.766033 83.339522 -396.17566 0 959600 -396.17569 -396.17569 1.6841216 2.0255266 2.4528326 0.5740056 -396.17569 0 959700 -396.17569 -396.17569 0.021153068 -0.027221507 -0.026562651 0.11724336 -396.17569 0 959800 -396.17569 -396.17569 0.019733587 0.13405186 0.072268181 -0.14711928 -396.17569 0 959900 -396.17569 -396.17569 -0.0021362463 -0.00076068133 -0.0027750841 -0.0028729735 -396.17569 0 960000 -396.17569 -396.17569 -2.378739e-06 4.472955e-07 -5.7120737e-06 -1.8714387e-06 -396.17569 0 960100 -396.17569 -396.17569 -2.0586432e-08 -1.0262444e-07 -7.2967587e-08 1.1383273e-07 -396.17569 0 960200 -396.17569 -396.17569 -8.3102589e-09 -1.0142776e-09 -9.1945902e-09 -1.4721909e-08 -396.17569 0 960263 -396.17569 -396.17569 -1.3963215e-08 -5.0962313e-09 -1.4293951e-08 -2.2499462e-08 -396.17569 0 Loop time of 0.769305 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.171347904 -396.17569317 -396.17569317 Force two-norm initial, final = 0.83144 2.42562e-11 Force max component initial, final = 0.738427 1.96635e-11 Final line search alpha, max atom move = 1 1.96635e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66313 | 0.66313 | 0.66313 | 0.0 | 86.20 Neigh | 0.018462 | 0.018462 | 0.018462 | 0.0 | 2.40 Comm | 0.022045 | 0.022045 | 0.022045 | 0.0 | 2.87 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.09 Other | | 0.0648 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 44 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 : 960263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960263 -396.33017 -396.33017 -165.37627 353.30711 67.056172 -916.49211 -396.33017 0 960300 -396.33489 -396.33489 1.0675567 -13.720257 41.615739 -24.692812 -396.33489 0 960400 -396.33506 -396.33506 3.0390235 4.3460987 7.9929905 -3.2220187 -396.33506 0 960500 -396.3351 -396.3351 5.9180594 3.7129537 6.6064951 7.4347293 -396.3351 0 960600 -396.33511 -396.33511 -0.085515954 -0.78345688 0.57439651 -0.047487488 -396.33511 0 960700 -396.33511 -396.33511 0.014909457 0.010801115 0.028097426 0.0058298292 -396.33511 0 960800 -396.33511 -396.33511 -2.2480995e-05 -1.7055877e-05 -2.8051238e-05 -2.2335869e-05 -396.33511 0 960900 -396.33511 -396.33511 -2.1395264e-08 -1.1331919e-08 -2.2213634e-09 -5.0632509e-08 -396.33511 0 960946 -396.33511 -396.33511 7.9516148e-10 1.096562e-09 1.2563261e-09 3.2596375e-11 -396.33511 0 Loop time of 0.672072 on 1 procs for 683 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 = -396.330170733 -396.335105533 -396.335105533 Force two-norm initial, final = 0.893116 2.13102e-12 Force max component initial, final = 0.800637 1.09737e-12 Final line search alpha, max atom move = 1 1.09737e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55753 | 0.55753 | 0.55753 | 0.0 | 82.96 Neigh | 0.038206 | 0.038206 | 0.038206 | 0.0 | 5.68 Comm | 0.02036 | 0.02036 | 0.02036 | 0.0 | 3.03 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.09 Other | | 0.05524 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960946 -396.48309 -396.48309 -245.68353 251.01563 73.857561 -1061.9238 -396.48309 0 961000 -396.48878 -396.48878 -9.7652541 -6.8429098 -13.906908 -8.5459439 -396.48878 0 961100 -396.4889 -396.4889 0.89654809 0.10400786 0.86230823 1.7233282 -396.4889 0 961200 -396.4889 -396.4889 0.93889799 1.7958299 1.3247534 -0.30388928 -396.4889 0 961300 -396.4889 -396.4889 -8.2849474 -2.9472064 -10.87689 -11.030746 -396.4889 0 961400 -396.4889 -396.4889 0.067292375 0.029426266 0.090441735 0.082009125 -396.4889 0 961500 -396.4889 -396.4889 0.013409185 -0.0047075918 0.0097898926 0.035145253 -396.4889 0 961600 -396.4889 -396.4889 0.00071061923 0.00076571943 0.0023616192 -0.00099548094 -396.4889 0 961700 -396.4889 -396.4889 1.4912425e-05 -0.00014519704 -0.00017706458 0.0003669989 -396.4889 0 961800 -396.4889 -396.4889 -1.8178752e-08 -3.4240949e-08 -1.0368531e-08 -9.9267752e-09 -396.4889 0 961900 -396.4889 -396.4889 2.6003236e-10 4.431998e-10 -1.5712695e-09 1.9081668e-09 -396.4889 0 961906 -396.4889 -396.4889 1.5019422e-09 1.8880415e-09 1.163339e-09 1.454446e-09 -396.4889 0 Loop time of 0.942628 on 1 procs for 960 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 = -396.48308992 -396.488900971 -396.488900971 Force two-norm initial, final = 0.988469 2.74408e-12 Force max component initial, final = 0.927508 1.64813e-12 Final line search alpha, max atom move = 1 1.64813e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79832 | 0.79832 | 0.79832 | 0.0 | 84.69 Neigh | 0.036344 | 0.036344 | 0.036344 | 0.0 | 3.86 Comm | 0.027636 | 0.027636 | 0.027636 | 0.0 | 2.93 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.10 Other | | 0.07918 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 75 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961906 -396.62604 -396.62604 -292.72977 64.441846 101.43911 -1044.0703 -396.62604 0 962000 -396.63049 -396.63049 11.061118 5.5328448 7.6361753 20.014334 -396.63049 0 962100 -396.63051 -396.63051 -1.250549 -6.3543032 -0.17805771 2.780714 -396.63051 0 962200 -396.63051 -396.63051 0.0014771679 0.019629877 -0.027165035 0.011966661 -396.63051 0 962300 -396.63051 -396.63051 0.00065346769 0.0070625237 0.0052957615 -0.010397882 -396.63051 0 962400 -396.63051 -396.63051 1.0186425e-08 1.1916855e-08 7.5927782e-09 1.1049643e-08 -396.63051 0 962496 -396.63051 -396.63051 -3.7929376e-09 9.0292538e-09 -8.1725011e-09 -1.2235565e-08 -396.63051 0 Loop time of 0.561727 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 = -396.62604405 -396.630513578 -396.630513578 Force two-norm initial, final = 0.945206 1.53197e-11 Force max component initial, final = 0.91169 1.06871e-11 Final line search alpha, max atom move = 1 1.06871e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46991 | 0.46991 | 0.46991 | 0.0 | 83.65 Neigh | 0.028976 | 0.028976 | 0.028976 | 0.0 | 5.16 Comm | 0.016778 | 0.016778 | 0.016778 | 0.0 | 2.99 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.09 Other | | 0.04545 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962496 -396.74726 -396.74726 -296.97255 -161.87749 138.18792 -867.22809 -396.74726 0 962500 -396.74793 -396.74793 -652.78574 -257.87369 -1239.1102 -461.37332 -396.74793 0 962600 -396.74987 -396.74987 18.173661 19.330681 10.891536 24.298764 -396.74987 0 962700 -396.74989 -396.74989 -1.5453701 -2.9287775 0.047482174 -1.7548151 -396.74989 0 962800 -396.74989 -396.74989 -1.5161026 0.0020256057 -2.9762642 -1.5740692 -396.74989 0 962900 -396.74989 -396.74989 0.15201805 0.5585352 -0.10719918 0.0047181209 -396.74989 0 963000 -396.74989 -396.74989 -0.0044317989 0.0078121903 -0.0020743808 -0.019033206 -396.74989 0 963100 -396.74989 -396.74989 -0.0052352607 0.06477449 -0.031951595 -0.048528676 -396.74989 0 963125 -396.74989 -396.74989 0.0090938138 -0.064669152 0.046337392 0.045613202 -396.74989 0 Loop time of 0.653961 on 1 procs for 629 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.747258737 -396.749893069 -396.749893069 Force two-norm initial, final = 0.798173 8.50835e-05 Force max component initial, final = 0.757096 5.64434e-05 Final line search alpha, max atom move = 1 5.64434e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54756 | 0.54756 | 0.54756 | 0.0 | 83.73 Neigh | 0.036963 | 0.036963 | 0.036963 | 0.0 | 5.65 Comm | 0.018663 | 0.018663 | 0.018663 | 0.0 | 2.85 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.09 Other | | 0.05009 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 80 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963125 -396.84037 -396.84037 -302.41267 -404.49599 165.53086 -668.27287 -396.84037 0 963200 -396.8418 -396.8418 -6.5835798 -17.895206 3.3112448 -5.1667781 -396.8418 0 963300 -396.84184 -396.84184 -2.4604799 -3.8606694 -0.080078772 -3.4406916 -396.84184 0 963400 -396.84184 -396.84184 -1.1695058 -2.7732253 -0.25624919 -0.47904282 -396.84184 0 963500 -396.84184 -396.84184 -0.056384981 0.26044453 -0.18751822 -0.24208126 -396.84184 0 963600 -396.84184 -396.84184 -0.57767256 -0.43898699 -0.10205939 -1.1919713 -396.84184 0 963700 -396.84184 -396.84184 -0.16398324 -0.73341283 0.054714132 0.18674897 -396.84184 0 963800 -396.84184 -396.84184 -0.024170754 -0.039616434 0.16443875 -0.19733458 -396.84184 0 963900 -396.84184 -396.84184 0.01499078 0.017410897 0.010091967 0.017469475 -396.84184 0 964000 -396.84184 -396.84184 -3.1401461e-07 2.7484824e-06 -5.2273084e-06 1.5367822e-06 -396.84184 0 964100 -396.84184 -396.84184 -1.0871762e-06 -1.9949059e-06 -6.9745383e-07 -5.6916903e-07 -396.84184 0 964200 -396.84184 -396.84184 2.8442866e-09 7.5953756e-10 3.6319287e-09 4.1413936e-09 -396.84184 0 964254 -396.84184 -396.84184 -4.8575735e-10 -8.1453349e-10 9.6358007e-11 -7.3909656e-10 -396.84184 0 Loop time of 1.07681 on 1 procs for 1129 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.84037147 -396.841841125 -396.841841125 Force two-norm initial, final = 0.707735 1.52465e-12 Force max component initial, final = 0.583282 7.10911e-13 Final line search alpha, max atom move = 1 7.10911e-13 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91974 | 0.91974 | 0.91974 | 0.0 | 85.41 Neigh | 0.033392 | 0.033392 | 0.033392 | 0.0 | 3.10 Comm | 0.031259 | 0.031259 | 0.031259 | 0.0 | 2.90 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.09 Other | | 0.09118 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964254 -396.90415 -396.90415 -237.01563 -540.80224 235.58602 -405.83068 -396.90415 0 964300 -396.90465 -396.90465 39.246305 72.138392 17.325134 28.27539 -396.90465 0 964400 -396.90471 -396.90471 -3.6844478 0.58732665 -11.503205 -0.1374647 -396.90471 0 964500 -396.90471 -396.90471 -2.1802703 0.9484669 -2.2945068 -5.1947711 -396.90471 0 964600 -396.90471 -396.90471 -1.4875781 0.38640735 -0.8708583 -3.9782835 -396.90471 0 964700 -396.90471 -396.90471 -0.23551697 -0.29693188 -0.2057363 -0.20388272 -396.90471 0 964800 -396.90471 -396.90471 -0.097714514 -0.38097058 0.1460526 -0.058225563 -396.90471 0 964900 -396.90471 -396.90471 -0.22975325 -0.47368105 0.057217353 -0.27279604 -396.90471 0 965000 -396.90471 -396.90471 -0.011571076 0.014897527 -0.12011308 0.070502328 -396.90471 0 965100 -396.90471 -396.90471 -0.0058133592 0.0066511288 -0.0044815984 -0.019609608 -396.90471 0 965200 -396.90471 -396.90471 -0.00041725528 -0.0034693617 -0.004386904 0.0066044998 -396.90471 0 965207 -396.90471 -396.90471 0.00010578048 0.0016986505 -0.0020698965 0.00068858741 -396.90471 0 Loop time of 0.995979 on 1 procs for 953 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 = -396.904148947 -396.904713254 -396.904713254 Force two-norm initial, final = 0.628154 3.79407e-06 Force max component initial, final = 0.471924 1.80544e-06 Final line search alpha, max atom move = 1 1.80544e-06 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82002 | 0.82002 | 0.82002 | 0.0 | 82.33 Neigh | 0.064843 | 0.064843 | 0.064843 | 0.0 | 6.51 Comm | 0.028782 | 0.028782 | 0.028782 | 0.0 | 2.89 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.09 Other | | 0.08123 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965207 -396.93962 -396.93962 -139.83915 -561.52146 310.86232 -168.85831 -396.93962 0 965300 -396.93983 -396.93983 -4.3306445 1.9422074 -4.994241 -9.9399 -396.93983 0 965400 -396.93983 -396.93983 -0.31953543 -0.51194102 -0.24964797 -0.19701729 -396.93983 0 965500 -396.93983 -396.93983 -0.50875885 -0.0078583603 -0.84810307 -0.67031511 -396.93983 0 965600 -396.93983 -396.93983 0.074596567 0.056142873 0.20462513 -0.036978302 -396.93983 0 965700 -396.93983 -396.93983 0.006500273 0.0071495753 0.0055022554 0.0068489884 -396.93983 0 965800 -396.93983 -396.93983 0.00045841195 0.00066943915 0.00040695885 0.00029883784 -396.93983 0 965900 -396.93983 -396.93983 1.9261423e-06 3.8911457e-06 1.3793374e-06 5.0794371e-07 -396.93983 0 966000 -396.93983 -396.93983 2.1386856e-08 2.3723538e-09 4.2076876e-08 1.9711338e-08 -396.93983 0 966027 -396.93983 -396.93983 1.5627735e-09 5.1384242e-09 -1.061121e-09 6.1101735e-10 -396.93983 0 Loop time of 0.777113 on 1 procs for 820 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.939624077 -396.93983439 -396.93983439 Force two-norm initial, final = 0.579474 6.46042e-12 Force max component initial, final = 0.489923 4.48444e-12 Final line search alpha, max atom move = 1 4.48444e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68194 | 0.68194 | 0.68194 | 0.0 | 87.75 Neigh | 0.0046222 | 0.0046222 | 0.0046222 | 0.0 | 0.59 Comm | 0.021734 | 0.021734 | 0.021734 | 0.0 | 2.80 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.09 Other | | 0.06794 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 966027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966027 -396.94938 -396.94938 -34.428321 -480.40357 383.02121 -5.9026008 -396.94938 0 966100 -396.94951 -396.94951 -1.177333 -2.9784281 -1.9904526 1.4368816 -396.94951 0 966200 -396.94951 -396.94951 -0.75697467 -3.0761412 -0.89314326 1.6983605 -396.94951 0 966300 -396.94952 -396.94952 -0.87704282 -1.7904838 -1.5900173 0.7493726 -396.94952 0 966400 -396.94952 -396.94952 0.13154557 0.51424627 -0.090916624 -0.028692953 -396.94952 0 966500 -396.94952 -396.94952 -0.0078133809 -0.019602029 0.012599297 -0.016437411 -396.94952 0 966600 -396.94952 -396.94952 -1.1078328e-05 5.5981788e-06 2.0464769e-06 -4.087964e-05 -396.94952 0 966700 -396.94952 -396.94952 -2.8300182e-08 2.1812875e-06 -3.4295389e-07 -1.9232342e-06 -396.94952 0 966800 -396.94952 -396.94952 3.5808187e-07 2.9589521e-07 4.2378151e-07 3.5456889e-07 -396.94952 0 966846 -396.94952 -396.94952 1.5517573e-10 5.9921353e-10 1.8817947e-09 -2.0154811e-09 -396.94952 0 Loop time of 0.752674 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.949375498 -396.949515409 -396.949515409 Force two-norm initial, final = 0.536132 3.5933e-12 Force max component initial, final = 0.419107 1.75826e-12 Final line search alpha, max atom move = 1 1.75826e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66074 | 0.66074 | 0.66074 | 0.0 | 87.79 Neigh | 0.003273 | 0.003273 | 0.003273 | 0.0 | 0.43 Comm | 0.021163 | 0.021163 | 0.021163 | 0.0 | 2.81 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.10 Other | | 0.06657 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966846 -396.93461 -396.93461 55.188376 -357.74387 446.1951 77.113898 -396.93461 0 966900 -396.93473 -396.93473 10.346655 11.865164 5.5496467 13.625155 -396.93473 0 967000 -396.93473 -396.93473 0.32488305 0.16129158 -0.16438359 0.97774116 -396.93473 0 967100 -396.93473 -396.93473 0.042906725 0.38164204 -0.17794876 -0.074973107 -396.93473 0 967200 -396.93473 -396.93473 0.003395841 0.0021570314 0.0042015797 0.0038289118 -396.93473 0 967300 -396.93473 -396.93473 0.00014238631 0.0015311341 -0.00087862834 -0.00022534689 -396.93473 0 967400 -396.93473 -396.93473 3.3416973e-08 -2.939536e-07 5.917479e-07 -1.9754338e-07 -396.93473 0 967500 -396.93473 -396.93473 1.2485834e-07 1.6582897e-07 2.7314655e-08 1.814314e-07 -396.93473 0 967577 -396.93473 -396.93473 7.3671236e-09 1.060262e-09 1.925515e-08 1.7859594e-09 -396.93473 0 Loop time of 0.659986 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 = -396.934607264 -396.93473244 -396.93473244 Force two-norm initial, final = 0.503512 1.69499e-11 Force max component initial, final = 0.389254 1.67931e-11 Final line search alpha, max atom move = 1 1.67931e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57876 | 0.57876 | 0.57876 | 0.0 | 87.69 Neigh | 0.0048721 | 0.0048721 | 0.0048721 | 0.0 | 0.74 Comm | 0.018523 | 0.018523 | 0.018523 | 0.0 | 2.81 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.10 Other | | 0.05702 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967577 -396.89626 -396.89626 143.87904 -224.97464 487.79518 168.81658 -396.89626 0 967600 -396.89639 -396.89639 -10.58935 -0.072873076 -2.2368201 -29.458356 -396.89639 0 967700 -396.8964 -396.8964 0.2793261 0.58467238 0.20633673 0.046969176 -396.8964 0 967800 -396.8964 -396.8964 0.1920698 0.26701413 0.19066057 0.11853471 -396.8964 0 967900 -396.8964 -396.8964 -0.050295473 0.045896122 0.016662479 -0.21344502 -396.8964 0 968000 -396.8964 -396.8964 0.00013474852 -0.00019897954 0.00015274235 0.00045048275 -396.8964 0 968100 -396.8964 -396.8964 1.7734744e-05 5.3580683e-07 2.3883839e-05 2.8784585e-05 -396.8964 0 968200 -396.8964 -396.8964 -2.5668916e-09 -4.2651286e-09 -1.1038792e-09 -2.3316669e-09 -396.8964 0 968286 -396.8964 -396.8964 2.790941e-09 2.765863e-09 9.9199036e-09 -4.3129436e-09 -396.8964 0 Loop time of 0.647433 on 1 procs for 709 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 = -396.896255072 -396.896404125 -396.896404125 Force two-norm initial, final = 0.491635 1.00589e-11 Force max component initial, final = 0.425561 8.65252e-12 Final line search alpha, max atom move = 1 8.65252e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56555 | 0.56555 | 0.56555 | 0.0 | 87.35 Neigh | 0.0071344 | 0.0071344 | 0.0071344 | 0.0 | 1.10 Comm | 0.018151 | 0.018151 | 0.018151 | 0.0 | 2.80 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.10 Other | | 0.05582 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968286 -396.8397 -396.8397 273.23637 -60.414073 493.30264 386.82054 -396.8397 0 968300 -396.84014 -396.84014 22.473144 25.035609 24.627136 17.756688 -396.84014 0 968400 -396.84026 -396.84026 0.059516964 0.49277827 -0.24632806 -0.067899316 -396.84026 0 968500 -396.84026 -396.84026 0.16442193 1.9763265 0.87696413 -2.3600248 -396.84026 0 968600 -396.84026 -396.84026 -0.53827223 -0.40255974 -0.87248037 -0.33977658 -396.84026 0 968700 -396.84026 -396.84026 -0.00011563455 0.0054790985 -0.0058064306 -1.9571571e-05 -396.84026 0 968800 -396.84026 -396.84026 3.9509632e-05 -0.00034924871 0.0005004063 -3.2628693e-05 -396.84026 0 968900 -396.84026 -396.84026 5.1544799e-08 1.9697441e-07 -2.58826e-07 2.1648599e-07 -396.84026 0 969000 -396.84026 -396.84026 1.0193052e-09 1.2565315e-09 3.8476314e-09 -2.0462472e-09 -396.84026 0 969030 -396.84026 -396.84026 -8.671289e-09 -3.1123017e-09 -7.0165949e-09 -1.588497e-08 -396.84026 0 Loop time of 0.680212 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 = energy tolerance Energy initial, next-to-last, final = -396.83969507 -396.840256982 -396.840256982 Force two-norm initial, final = 0.554212 1.57575e-11 Force max component initial, final = 0.430409 1.38606e-11 Final line search alpha, max atom move = 1 1.38606e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59025 | 0.59025 | 0.59025 | 0.0 | 86.78 Neigh | 0.012086 | 0.012086 | 0.012086 | 0.0 | 1.78 Comm | 0.019288 | 0.019288 | 0.019288 | 0.0 | 2.84 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.09 Other | | 0.05782 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 969030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969030 -396.77833 -396.77833 374.26616 39.82251 446.65458 636.3214 -396.77833 0 969100 -396.78006 -396.78006 1.4359803 11.982256 2.0573091 -9.7316244 -396.78006 0 969200 -396.78009 -396.78009 -0.35894958 2.2908241 -1.0114766 -2.3561962 -396.78009 0 969300 -396.78009 -396.78009 0.46569288 0.25424309 1.335097 -0.19226144 -396.78009 0 969400 -396.78009 -396.78009 -0.075045317 -0.065053888 -0.051958961 -0.1081231 -396.78009 0 969500 -396.78009 -396.78009 0.0030334761 -0.0034322432 0.0021252449 0.010407427 -396.78009 0 969600 -396.78009 -396.78009 -0.00036977141 3.8894787e-05 8.7424543e-05 -0.0012356336 -396.78009 0 969693 -396.78009 -396.78009 9.5853637e-05 6.2489094e-05 9.4997892e-05 0.00013007392 -396.78009 0 Loop time of 0.640482 on 1 procs for 663 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.778325886 -396.780089073 -396.780089073 Force two-norm initial, final = 0.693475 1.58885e-07 Force max component initial, final = 0.555303 1.13516e-07 Final line search alpha, max atom move = 1 1.13516e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54268 | 0.54268 | 0.54268 | 0.0 | 84.73 Neigh | 0.024076 | 0.024076 | 0.024076 | 0.0 | 3.76 Comm | 0.018942 | 0.018942 | 0.018942 | 0.0 | 2.96 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.09 Other | | 0.0541 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969693 -396.72359 -396.72359 243.98929 -188.09621 348.87144 571.19264 -396.72359 0 969700 -396.72458 -396.72458 5.6868348 15.378077 19.49296 -17.810533 -396.72458 0 969800 -396.72506 -396.72506 0.66322764 -8.1437939 -5.2935127 15.42699 -396.72506 0 969900 -396.72507 -396.72507 -0.30746975 -0.26051386 -0.82279845 0.16090307 -396.72507 0 970000 -396.72507 -396.72507 0.011125092 -0.060704056 0.059524961 0.034554371 -396.72507 0 970100 -396.72507 -396.72507 0.0031247735 0.0025185495 -0.00047463553 0.0073304066 -396.72507 0 970107 -396.72507 -396.72507 -3.3876217e-05 0.00036925379 -0.0008874648 0.00041658236 -396.72507 0 Loop time of 0.432378 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.723594331 -396.725067332 -396.725067332 Force two-norm initial, final = 0.61957 1.07649e-06 Force max component initial, final = 0.498611 7.74764e-07 Final line search alpha, max atom move = 1 7.74764e-07 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34754 | 0.34754 | 0.34754 | 0.0 | 80.38 Neigh | 0.034891 | 0.034891 | 0.034891 | 0.0 | 8.07 Comm | 0.013642 | 0.013642 | 0.013642 | 0.0 | 3.16 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.09 Other | | 0.0358 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970107 -396.67568 -396.67568 90.672655 -386.72685 246.78176 411.96306 -396.67568 0 970200 -396.67646 -396.67646 11.555027 5.5485773 20.183651 8.9328545 -396.67646 0 970300 -396.67647 -396.67647 0.14409845 -0.48593654 0.21166698 0.7065649 -396.67647 0 970400 -396.67647 -396.67647 0.18566915 0.25614489 -0.076130686 0.37699325 -396.67647 0 970500 -396.67647 -396.67647 0.00011673535 0.010228819 -0.0020495072 -0.0078291057 -396.67647 0 970600 -396.67647 -396.67647 2.0638663e-06 0.00012336367 -0.0001485889 3.1416834e-05 -396.67647 0 970700 -396.67647 -396.67647 5.7433628e-09 7.5865851e-09 1.4800631e-08 -5.1571277e-09 -396.67647 0 970792 -396.67647 -396.67647 -3.6079828e-08 -5.9784594e-08 -2.5583704e-08 -2.2871186e-08 -396.67647 0 Loop time of 0.634533 on 1 procs for 685 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 = -396.67568354 -396.676467068 -396.676467068 Force two-norm initial, final = 0.544968 6.15338e-11 Force max component initial, final = 0.359688 5.22175e-11 Final line search alpha, max atom move = 1 5.22175e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53972 | 0.53972 | 0.53972 | 0.0 | 85.06 Neigh | 0.022196 | 0.022196 | 0.022196 | 0.0 | 3.50 Comm | 0.018669 | 0.018669 | 0.018669 | 0.0 | 2.94 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.10 Other | | 0.05322 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 52 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 : 970792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970792 -396.63799 -396.63799 25.805874 -353.67593 152.48445 278.6091 -396.63799 0 970800 -396.63823 -396.63823 -11.165701 -16.970946 -3.8232438 -12.702913 -396.63823 0 970900 -396.63835 -396.63835 0.67832698 -0.96715605 0.96367763 2.0384594 -396.63835 0 971000 -396.63836 -396.63836 1.7747329 2.5558737 1.4318041 1.3365208 -396.63836 0 971100 -396.63836 -396.63836 -0.1867899 1.3106477 0.12595721 -1.9969746 -396.63836 0 971200 -396.63836 -396.63836 -0.050949764 -0.12062452 -0.34209853 0.30987376 -396.63836 0 971300 -396.63836 -396.63836 -0.017894086 -0.029128329 -0.019219306 -0.0053346239 -396.63836 0 971400 -396.63836 -396.63836 -0.00015780416 0.00027001992 0.00016263589 -0.00090606829 -396.63836 0 971500 -396.63836 -396.63836 5.9896864e-08 5.2074923e-06 -5.5907778e-06 5.6297609e-07 -396.63836 0 971600 -396.63836 -396.63836 3.8487066e-09 -2.2988767e-08 3.8181157e-08 -3.6462704e-09 -396.63836 0 971667 -396.63836 -396.63836 -5.5533263e-11 -5.6886881e-10 2.5824369e-09 -2.1801678e-09 -396.63836 0 Loop time of 0.839121 on 1 procs for 875 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 = -396.637993458 -396.638356595 -396.638356595 Force two-norm initial, final = 0.418547 3.89081e-12 Force max component initial, final = 0.308826 2.25484e-12 Final line search alpha, max atom move = 1 2.25484e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71653 | 0.71653 | 0.71653 | 0.0 | 85.39 Neigh | 0.024054 | 0.024054 | 0.024054 | 0.0 | 2.87 Comm | 0.024565 | 0.024565 | 0.024565 | 0.0 | 2.93 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.09 Other | | 0.07301 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971667 -396.61604 -396.61604 -3.1970155 -206.32532 54.874175 141.8601 -396.61604 0 971700 -396.61612 -396.61612 6.8865918 5.6256299 2.5781132 12.456032 -396.61612 0 971800 -396.61613 -396.61613 0.63110812 -3.1102925 2.0913656 2.9122513 -396.61613 0 971900 -396.61613 -396.61613 -0.17564593 -0.6137702 -0.94943151 1.0362639 -396.61613 0 972000 -396.61613 -396.61613 0.89794526 1.0874434 1.1467514 0.45964091 -396.61613 0 972100 -396.61613 -396.61613 -0.29830968 -0.095968996 -0.41529302 -0.38366702 -396.61613 0 972200 -396.61613 -396.61613 0.0015087113 0.0084617037 -0.0041853328 0.00024976304 -396.61613 0 972300 -396.61613 -396.61613 3.4178199e-06 5.0581232e-05 -5.336872e-05 1.3040947e-05 -396.61613 0 972400 -396.61613 -396.61613 5.521956e-06 5.0517866e-06 5.4723534e-06 6.0417281e-06 -396.61613 0 972500 -396.61613 -396.61613 4.8326953e-09 -3.1981348e-08 1.6207969e-08 3.0271465e-08 -396.61613 0 Loop time of 0.772421 on 1 procs for 833 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.616038611 -396.616134173 -396.616134173 Force two-norm initial, final = 0.225254 4.20526e-11 Force max component initial, final = 0.180169 2.79308e-11 Final line search alpha, max atom move = 1 2.79308e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66874 | 0.66874 | 0.66874 | 0.0 | 86.58 Neigh | 0.01265 | 0.01265 | 0.01265 | 0.0 | 1.64 Comm | 0.022119 | 0.022119 | 0.022119 | 0.0 | 2.86 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.10 Other | | 0.06801 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972500 -396.61304 -396.61304 -28.079238 -23.326237 -47.635415 -13.276063 -396.61304 0 972600 -396.61306 -396.61306 5.8365622 9.9631394 3.4737212 4.0728259 -396.61306 0 972700 -396.61306 -396.61306 0.13038466 0.12849702 0.1423347 0.12032228 -396.61306 0 972800 -396.61306 -396.61306 0.083454245 0.27859813 -0.012135667 -0.016099732 -396.61306 0 972900 -396.61306 -396.61306 0.0946062 0.18463783 0.01094274 0.088238028 -396.61306 0 973000 -396.61306 -396.61306 -5.6904316e-05 8.8286036e-05 -0.00024627328 -1.2725702e-05 -396.61306 0 973100 -396.61306 -396.61306 -3.4699647e-08 -3.3351345e-08 -1.069801e-08 -6.0049586e-08 -396.61306 0 973126 -396.61306 -396.61306 -1.8176309e-09 -2.0141193e-09 -2.5763367e-09 -8.6243679e-10 -396.61306 0 Loop time of 0.594294 on 1 procs for 626 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.613042338 -396.613063587 -396.613063587 Force two-norm initial, final = 0.0498156 4.95753e-12 Force max component initial, final = 0.041597 2.24974e-12 Final line search alpha, max atom move = 1 2.24974e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51944 | 0.51944 | 0.51944 | 0.0 | 87.40 Neigh | 0.0033851 | 0.0033851 | 0.0033851 | 0.0 | 0.57 Comm | 0.016972 | 0.016972 | 0.016972 | 0.0 | 2.86 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.09 Other | | 0.05385 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973126 -396.62874 -396.62874 -62.611236 150.87645 -151.50815 -187.20201 -396.62874 0 973200 -396.62893 -396.62893 14.422089 30.785154 2.0022713 10.478842 -396.62893 0 973300 -396.62894 -396.62894 0.10147907 -2.6110195 2.9109125 0.0045441357 -396.62894 0 973400 -396.62894 -396.62894 -0.095252757 -0.37986237 0.47469729 -0.38059319 -396.62894 0 973500 -396.62894 -396.62894 0.10540107 0.23467672 0.21801926 -0.13649276 -396.62894 0 973600 -396.62894 -396.62894 7.05468e-05 0.00029878325 -8.8391914e-05 1.2490606e-06 -396.62894 0 973700 -396.62894 -396.62894 6.4048615e-07 1.1214227e-06 -4.2064098e-07 1.2206767e-06 -396.62894 0 973800 -396.62894 -396.62894 1.5425459e-08 3.0824097e-08 3.0182626e-09 1.2434016e-08 -396.62894 0 973803 -396.62894 -396.62894 8.2947142e-11 2.3363724e-09 -3.7474132e-09 1.6598822e-09 -396.62894 0 Loop time of 0.6528 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 = -396.628735907 -396.628937794 -396.628937794 Force two-norm initial, final = 0.251876 5.1147e-12 Force max component initial, final = 0.163468 3.27231e-12 Final line search alpha, max atom move = 1 3.27231e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55951 | 0.55951 | 0.55951 | 0.0 | 85.71 Neigh | 0.015653 | 0.015653 | 0.015653 | 0.0 | 2.40 Comm | 0.01906 | 0.01906 | 0.01906 | 0.0 | 2.92 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.11 Other | | 0.05773 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 973803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973803 -396.65998 -396.65998 -122.68364 255.77147 -253.78781 -370.03457 -396.65998 0 973900 -396.66062 -396.66062 0.075594885 -5.0556894 -6.355531 11.638005 -396.66062 0 974000 -396.66062 -396.66062 -2.1545741 -5.1873061 0.47372185 -1.7501381 -396.66062 0 974100 -396.66062 -396.66062 -0.10370415 -0.13272435 0.58076014 -0.75914826 -396.66062 0 974200 -396.66062 -396.66062 0.026106822 -0.053908766 -0.0099333647 0.1421626 -396.66062 0 974300 -396.66062 -396.66062 0.0046554456 0.008926583 0.0060656452 -0.0010258914 -396.66062 0 974400 -396.66062 -396.66062 0.00040413671 0.000521813 -0.0004949795 0.0011855766 -396.66062 0 974500 -396.66062 -396.66062 8.768943e-06 -7.5104663e-05 6.8657546e-05 3.2753946e-05 -396.66062 0 974600 -396.66062 -396.66062 -1.1311496e-08 -6.7177464e-09 -1.4270134e-08 -1.2946608e-08 -396.66062 0 974700 -396.66062 -396.66062 1.9403296e-10 1.4690164e-09 9.5370995e-10 -1.8406274e-09 -396.66062 0 974760 -396.66062 -396.66062 1.8916367e-09 2.9947949e-09 1.784272e-09 8.958431e-10 -396.66062 0 Loop time of 0.894573 on 1 procs for 957 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 = -396.65997573 -396.660620819 -396.660620819 Force two-norm initial, final = 0.457386 3.30393e-12 Force max component initial, final = 0.323099 2.61412e-12 Final line search alpha, max atom move = 1 2.61412e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76725 | 0.76725 | 0.76725 | 0.0 | 85.77 Neigh | 0.022416 | 0.022416 | 0.022416 | 0.0 | 2.51 Comm | 0.026038 | 0.026038 | 0.026038 | 0.0 | 2.91 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.10 Other | | 0.0778 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 44 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 : 974760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974760 -396.70329 -396.70329 -247.36877 176.09629 -359.46816 -558.73443 -396.70329 0 974800 -396.70448 -396.70448 -5.3169703 -31.817507 -14.719561 30.586158 -396.70448 0 974900 -396.70466 -396.70466 -4.6513216 -2.8796974 -0.67695521 -10.397312 -396.70466 0 975000 -396.70467 -396.70467 -2.0152635 -2.316829 -3.2542726 -0.4746889 -396.70467 0 975100 -396.70467 -396.70467 -0.72456226 -1.2964516 -1.1361608 0.25892566 -396.70467 0 975200 -396.70467 -396.70467 -0.057922018 -0.04913762 -0.054773181 -0.069855253 -396.70467 0 975300 -396.70467 -396.70467 0.0010261948 0.022810766 0.048869962 -0.068602143 -396.70467 0 975400 -396.70467 -396.70467 0.0061966889 0.0042116707 0.0084970802 0.0058813159 -396.70467 0 975500 -396.70467 -396.70467 8.7960243e-05 8.118791e-05 9.5075115e-05 8.7617704e-05 -396.70467 0 975590 -396.70467 -396.70467 -2.2692963e-09 2.7632577e-08 -2.9821576e-08 -4.6188902e-09 -396.70467 0 Loop time of 0.77275 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.703289624 -396.704667784 -396.704667784 Force two-norm initial, final = 0.611136 3.81413e-11 Force max component initial, final = 0.487805 2.6033e-11 Final line search alpha, max atom move = 1 2.6033e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63323 | 0.63323 | 0.63323 | 0.0 | 81.94 Neigh | 0.050736 | 0.050736 | 0.050736 | 0.0 | 6.57 Comm | 0.02422 | 0.02422 | 0.02422 | 0.0 | 3.13 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.09 Other | | 0.06369 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975590 -396.75766 -396.75766 -397.77042 -30.020597 -467.02046 -696.27019 -396.75766 0 975600 -396.75909 -396.75909 148.20085 -42.195548 348.47626 138.32183 -396.75909 0 975700 -396.75967 -396.75967 -8.1726628 -28.671174 3.0567172 1.0964682 -396.75967 0 975800 -396.75968 -396.75968 0.98628388 -1.074291 -0.39282639 4.4259691 -396.75968 0 975900 -396.75969 -396.75969 0.20627833 0.17488502 0.50927008 -0.065320106 -396.75969 0 976000 -396.75969 -396.75969 -0.060209356 -0.092243359 -0.026770208 -0.061614501 -396.75969 0 976100 -396.75969 -396.75969 -4.1911302e-06 9.7858548e-06 -2.7674397e-05 5.315152e-06 -396.75969 0 976147 -396.75969 -396.75969 7.3466734e-07 -7.9578106e-06 1.03187e-05 -1.5688736e-07 -396.75969 0 Loop time of 0.529486 on 1 procs for 557 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 = -396.757658187 -396.759686205 -396.759686205 Force two-norm initial, final = 0.747313 1.77697e-08 Force max component initial, final = 0.607749 9.00505e-09 Final line search alpha, max atom move = 1 9.00505e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42625 | 0.42625 | 0.42625 | 0.0 | 80.50 Neigh | 0.042285 | 0.042285 | 0.042285 | 0.0 | 7.99 Comm | 0.017092 | 0.017092 | 0.017092 | 0.0 | 3.23 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.09 Other | | 0.04327 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976147 -396.81665 -396.81665 -320.92742 66.493821 -540.03873 -489.23735 -396.81665 0 976200 -396.81747 -396.81747 -23.027446 10.595438 -51.690067 -27.987709 -396.81747 0 976300 -396.81753 -396.81753 0.47875804 3.9330641 1.8512104 -4.3480003 -396.81753 0 976400 -396.81753 -396.81753 3.2537352 4.902793 1.0668157 3.791597 -396.81753 0 976500 -396.81753 -396.81753 0.15795772 3.6320365 -1.719791 -1.4383724 -396.81753 0 976600 -396.81753 -396.81753 -0.14120203 -0.082940446 -0.22904148 -0.11162416 -396.81753 0 976700 -396.81753 -396.81753 -0.013095752 -0.0080936244 -0.016307984 -0.014885648 -396.81753 0 976800 -396.81753 -396.81753 -0.0036929887 -0.0054400715 -0.0014925898 -0.0041463047 -396.81753 0 976900 -396.81753 -396.81753 3.374904e-06 3.2922054e-06 3.1926864e-06 3.6398204e-06 -396.81753 0 977000 -396.81753 -396.81753 3.2455854e-10 -3.7940703e-10 -3.1064938e-10 1.663732e-09 -396.81753 0 977038 -396.81753 -396.81753 -1.1595593e-09 -1.1495672e-09 -4.5501662e-10 -1.8740942e-09 -396.81753 0 Loop time of 0.822831 on 1 procs for 891 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 = -396.816649368 -396.817534707 -396.817534707 Force two-norm initial, final = 0.646216 2.24441e-12 Force max component initial, final = 0.471234 1.63522e-12 Final line search alpha, max atom move = 1 1.63522e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68957 | 0.68957 | 0.68957 | 0.0 | 83.80 Neigh | 0.036927 | 0.036927 | 0.036927 | 0.0 | 4.49 Comm | 0.025027 | 0.025027 | 0.025027 | 0.0 | 3.04 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.10 Other | | 0.07031 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4322 ave 4322 max 4322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 89 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977038 -396.86146 -396.86146 -150.56117 301.72758 -558.82507 -194.58601 -396.86146 0 977100 -396.86167 -396.86167 -0.57971914 3.3707883 -8.131943 3.0219973 -396.86167 0 977200 -396.86167 -396.86167 0.8027437 0.11713731 1.3009365 0.99015727 -396.86167 0 977300 -396.86167 -396.86167 0.016429354 0.015012416 -0.014217281 0.048492927 -396.86167 0 977400 -396.86167 -396.86167 -0.0071602185 -0.0058886197 -0.0060854284 -0.0095066075 -396.86167 0 977500 -396.86167 -396.86167 5.1002754e-07 2.3327057e-06 1.424356e-07 -9.4505866e-07 -396.86167 0 977580 -396.86167 -396.86167 -1.1219357e-07 -8.7340947e-08 -9.4154893e-08 -1.5508487e-07 -396.86167 0 Loop time of 0.482028 on 1 procs for 542 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.861462714 -396.86167355 -396.86167355 Force two-norm initial, final = 0.580062 1.76217e-10 Force max component initial, final = 0.48752 1.3529e-10 Final line search alpha, max atom move = 1 1.3529e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41539 | 0.41539 | 0.41539 | 0.0 | 86.18 Neigh | 0.0094469 | 0.0094469 | 0.0094469 | 0.0 | 1.96 Comm | 0.014282 | 0.014282 | 0.014282 | 0.0 | 2.96 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.10 Other | | 0.04234 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977580 -396.88248 -396.88248 -54.685148 442.61281 -533.94592 -72.722335 -396.88248 0 977600 -396.88265 -396.88265 -6.2887933 -20.330797 -0.17325708 1.6376747 -396.88265 0 977700 -396.88265 -396.88265 -0.43461653 0.72861275 -0.70892858 -1.3235338 -396.88265 0 977800 -396.88265 -396.88265 0.22568788 -0.69071279 -0.32843274 1.6962092 -396.88265 0 977900 -396.88265 -396.88265 -0.3200029 -0.35130179 -0.22555992 -0.38314698 -396.88265 0 978000 -396.88265 -396.88265 0.00192885 -0.0045291588 0.014624308 -0.0043085992 -396.88265 0 978100 -396.88265 -396.88265 0.0028945514 0.028532577 -0.0057561663 -0.014092757 -396.88265 0 978200 -396.88265 -396.88265 1.2038338e-05 1.2368038e-05 -0.00016812448 0.00019187146 -396.88265 0 978300 -396.88265 -396.88265 2.3625322e-05 1.1846044e-05 1.1217333e-05 4.7812588e-05 -396.88265 0 978400 -396.88265 -396.88265 -1.0351208e-08 -1.8262855e-08 -1.5099443e-08 2.3086726e-09 -396.88265 0 978461 -396.88265 -396.88265 1.6508643e-09 -7.5740837e-11 -2.6922828e-10 5.297562e-09 -396.88265 0 Loop time of 0.776842 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.882476428 -396.882652314 -396.882652314 Force two-norm initial, final = 0.608364 5.32503e-12 Force max component initial, final = 0.465769 4.62107e-12 Final line search alpha, max atom move = 1 4.62107e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67908 | 0.67908 | 0.67908 | 0.0 | 87.41 Neigh | 0.0024478 | 0.0024478 | 0.0024478 | 0.0 | 0.32 Comm | 0.022616 | 0.022616 | 0.022616 | 0.0 | 2.91 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.10 Other | | 0.07174 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 978461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978461 -396.87758 -396.87758 21.935673 542.83259 -480.43366 3.4080961 -396.87758 0 978500 -396.87776 -396.87776 -0.72675133 -1.9356874 -1.2507253 1.0061587 -396.87776 0 978600 -396.87777 -396.87777 0.73544471 1.3997386 -1.2658914 2.072487 -396.87777 0 978700 -396.87777 -396.87777 -0.025430264 -0.04694835 -0.032341787 0.0029993459 -396.87777 0 978800 -396.87777 -396.87777 -0.01629621 0.00089894449 0.043588718 -0.093376291 -396.87777 0 978900 -396.87777 -396.87777 -4.5365868e-06 -2.0390726e-06 -1.4084229e-06 -1.0162265e-05 -396.87777 0 979000 -396.87777 -396.87777 -2.3758065e-08 -2.7317214e-08 -1.8618037e-08 -2.5338943e-08 -396.87777 0 979074 -396.87777 -396.87777 1.0478879e-08 1.966447e-08 3.3445532e-09 8.4276134e-09 -396.87777 0 Loop time of 0.559685 on 1 procs for 613 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 = -396.877579754 -396.877766709 -396.877766709 Force two-norm initial, final = 0.632377 2.04761e-11 Force max component initial, final = 0.473504 1.71462e-11 Final line search alpha, max atom move = 1 1.71462e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48913 | 0.48913 | 0.48913 | 0.0 | 87.39 Neigh | 0.001636 | 0.001636 | 0.001636 | 0.0 | 0.29 Comm | 0.0165 | 0.0165 | 0.0165 | 0.0 | 2.95 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.10 Other | | 0.05174 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 979074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979074 -396.8459 -396.8459 103.28075 601.72042 -414.19048 122.31231 -396.8459 0 979100 -396.8461 -396.8461 -1.8145225 0.63881725 -1.7435275 -4.3388572 -396.8461 0 979200 -396.84611 -396.84611 0.57398119 0.914523 0.92574279 -0.11832222 -396.84611 0 979300 -396.84611 -396.84611 1.4409215 2.3148548 -0.05888127 2.0667909 -396.84611 0 979400 -396.84611 -396.84611 0.54328736 0.92717612 0.60406015 0.098625813 -396.84611 0 979500 -396.84611 -396.84611 0.0023055375 -0.047162909 -0.010525265 0.064604786 -396.84611 0 979600 -396.84611 -396.84611 -0.00033018287 0.0006713653 -0.018875778 0.017213864 -396.84611 0 979700 -396.84611 -396.84611 -0.00031238796 -0.00023036865 -0.00041283668 -0.00029395855 -396.84611 0 979800 -396.84611 -396.84611 -2.3951924e-07 8.8977472e-06 -8.856905e-06 -7.5939992e-07 -396.84611 0 979854 -396.84611 -396.84611 3.0017682e-10 -6.3585486e-10 -9.9862928e-10 2.5350146e-09 -396.84611 0 Loop time of 0.6799 on 1 procs for 780 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.845895827 -396.846109802 -396.846109802 Force two-norm initial, final = 0.646262 4.96175e-12 Force max component initial, final = 0.524879 2.21138e-12 Final line search alpha, max atom move = 1 2.21138e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5909 | 0.5909 | 0.5909 | 0.0 | 86.91 Neigh | 0.006012 | 0.006012 | 0.006012 | 0.0 | 0.88 Comm | 0.020135 | 0.020135 | 0.020135 | 0.0 | 2.96 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.10 Other | | 0.062 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 979854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979854 -396.78601 -396.78601 174.99184 575.88621 -345.09914 294.18845 -396.78601 0 979900 -396.78638 -396.78638 5.1544722 22.154034 23.487173 -30.17779 -396.78638 0 980000 -396.78639 -396.78639 -0.925351 -0.66074067 -0.055808259 -2.0595041 -396.78639 0 980100 -396.78639 -396.78639 -0.14472764 -0.1605141 -0.22826908 -0.045399739 -396.78639 0 980200 -396.78639 -396.78639 0.079755043 0.099541122 0.07609589 0.063628119 -396.78639 0 980300 -396.78639 -396.78639 7.6606787e-07 2.9530827e-05 -2.5757913e-05 -1.4747099e-06 -396.78639 0 980400 -396.78639 -396.78639 1.0513274e-08 1.7134575e-08 4.804895e-09 9.600351e-09 -396.78639 0 980497 -396.78639 -396.78639 5.6891071e-09 1.5519644e-09 8.6781498e-09 6.837207e-09 -396.78639 0 Loop time of 0.578049 on 1 procs for 643 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 = -396.786005918 -396.786388544 -396.786388544 Force two-norm initial, final = 0.641325 9.81308e-12 Force max component initial, final = 0.502379 7.574e-12 Final line search alpha, max atom move = 1 7.574e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49561 | 0.49561 | 0.49561 | 0.0 | 85.74 Neigh | 0.011456 | 0.011456 | 0.011456 | 0.0 | 1.98 Comm | 0.017602 | 0.017602 | 0.017602 | 0.0 | 3.05 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.10 Other | | 0.05269 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 980497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980497 -396.69721 -396.69721 222.56118 449.97488 -276.485 494.19367 -396.69721 0 980500 -396.69737 -396.69737 95.05315 67.185483 62.178548 155.79542 -396.69737 0 980600 -396.69817 -396.69817 -0.037843878 -13.052614 -1.7740275 14.71311 -396.69817 0 980700 -396.69817 -396.69817 0.54686495 1.2657484 -0.68510551 1.0599519 -396.69817 0 980800 -396.69817 -396.69817 1.3097006 0.87141595 1.8705725 1.1871134 -396.69817 0 980900 -396.69817 -396.69817 -0.06778461 0.061722667 -0.23702673 -0.028049764 -396.69817 0 981000 -396.69817 -396.69817 0.0038415123 0.011170281 0.03601973 -0.035665474 -396.69817 0 981100 -396.69817 -396.69817 0.003154186 0.0016901205 0.00014182499 0.0076306123 -396.69817 0 981109 -396.69817 -396.69817 0.0015725888 -0.0018056935 0.0018697827 0.0046536771 -396.69817 0 Loop time of 0.573535 on 1 procs for 612 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 = -396.697210413 -396.69817214 -396.69817214 Force two-norm initial, final = 0.639389 5.74769e-06 Force max component initial, final = 0.431167 4.06002e-06 Final line search alpha, max atom move = 1 4.06002e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47521 | 0.47521 | 0.47521 | 0.0 | 82.86 Neigh | 0.028689 | 0.028689 | 0.028689 | 0.0 | 5.00 Comm | 0.018211 | 0.018211 | 0.018211 | 0.0 | 3.18 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.10 Other | | 0.05073 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981109 -396.58175 -396.58175 217.5978 221.07479 -230.46203 662.18065 -396.58175 0 981200 -396.58362 -396.58362 -3.7207307 -13.205716 -5.9510826 7.9946065 -396.58362 0 981300 -396.58363 -396.58363 0.74506477 0.90672553 0.70966214 0.61880665 -396.58363 0 981400 -396.58363 -396.58363 0.80372513 0.65099261 0.95222037 0.80796242 -396.58363 0 981500 -396.58363 -396.58363 0.032049874 0.13452034 -4.3685264e-06 -0.038366347 -396.58363 0 981600 -396.58363 -396.58363 0.0010588951 -0.010213434 0.006396884 0.0069932355 -396.58363 0 981700 -396.58363 -396.58363 0.00015923881 0.0013596039 0.00015434155 -0.001036229 -396.58363 0 981800 -396.58363 -396.58363 1.6750464e-05 8.8897342e-06 1.6854e-05 2.4507657e-05 -396.58363 0 981867 -396.58363 -396.58363 -9.0491181e-09 -1.4159979e-07 -1.0878025e-07 2.2323268e-07 -396.58363 0 Loop time of 0.664589 on 1 procs for 758 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.581745367 -396.583631402 -396.583631402 Force two-norm initial, final = 0.659328 4.57444e-10 Force max component initial, final = 0.577827 1.9477e-10 Final line search alpha, max atom move = 1 1.9477e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55949 | 0.55949 | 0.55949 | 0.0 | 84.19 Neigh | 0.024137 | 0.024137 | 0.024137 | 0.0 | 3.63 Comm | 0.020711 | 0.020711 | 0.020711 | 0.0 | 3.12 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.09 Other | | 0.05951 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981867 -396.44432 -396.44432 180.67853 -36.205452 -197.41103 775.65206 -396.44432 0 981900 -396.44723 -396.44723 29.698186 36.147076 32.133076 20.814407 -396.44723 0 982000 -396.44743 -396.44743 -5.4189854 -12.189627 3.8675924 -7.9349218 -396.44743 0 982100 -396.44743 -396.44743 0.41813899 0.72062278 0.43749149 0.096302697 -396.44743 0 982200 -396.44743 -396.44743 0.37999857 0.24106653 -0.13691961 1.0358488 -396.44743 0 982300 -396.44743 -396.44743 -0.025451092 -0.16081273 0.32005234 -0.23559289 -396.44743 0 982400 -396.44743 -396.44743 8.9678585e-05 -0.0019791969 -1.0811403e-05 0.0022590441 -396.44743 0 982500 -396.44743 -396.44743 -0.00089833474 0.0028121025 0.0012960745 -0.0068031812 -396.44743 0 982600 -396.44743 -396.44743 0.00040489271 0.00040202191 0.00040976621 0.00040289 -396.44743 0 982700 -396.44743 -396.44743 3.968878e-08 8.7705227e-08 5.2626224e-08 -2.1265112e-08 -396.44743 0 982800 -396.44743 -396.44743 3.1325403e-09 4.1678332e-09 6.5764003e-09 -1.3466125e-09 -396.44743 0 982817 -396.44743 -396.44743 7.2373187e-09 6.6370973e-09 5.2255874e-09 9.8492712e-09 -396.44743 0 Loop time of 0.889768 on 1 procs for 950 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.444315042 -396.447432101 -396.447432101 Force two-norm initial, final = 0.724799 1.28531e-11 Force max component initial, final = 0.676972 8.59434e-12 Final line search alpha, max atom move = 1 8.59434e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74721 | 0.74721 | 0.74721 | 0.0 | 83.98 Neigh | 0.032217 | 0.032217 | 0.032217 | 0.0 | 3.62 Comm | 0.027735 | 0.027735 | 0.027735 | 0.0 | 3.12 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.10 Other | | 0.08156 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982817 -396.29403 -396.29403 182.14489 -224.85712 -138.10104 909.39282 -396.29403 0 982900 -396.29919 -396.29919 -46.683859 -45.77547 -22.706371 -71.569735 -396.29919 0 983000 -396.29931 -396.29931 1.6917579 -0.46527654 2.9158336 2.6247165 -396.29931 0 983100 -396.29931 -396.29931 0.75684154 0.78894801 0.56690476 0.91467186 -396.29931 0 983200 -396.29931 -396.29931 2.2907809 0.9476263 2.7297939 3.1949225 -396.29931 0 983300 -396.29931 -396.29931 -0.00032852901 0.0015303937 -0.0022334239 -0.00028255688 -396.29931 0 983400 -396.29931 -396.29931 -1.3303878e-05 3.2021434e-05 -1.2347736e-05 -5.9585332e-05 -396.29931 0 983500 -396.29931 -396.29931 -8.3972207e-07 -2.8014481e-07 -3.1705777e-06 9.3155626e-07 -396.29931 0 983581 -396.29931 -396.29931 -1.7754769e-09 4.9424902e-10 -1.6612561e-09 -4.1594237e-09 -396.29931 0 Loop time of 0.744987 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.294034876 -396.299309741 -396.299309741 Force two-norm initial, final = 0.860548 1.03295e-11 Force max component initial, final = 0.793871 3.63009e-12 Final line search alpha, max atom move = 1 3.63009e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60852 | 0.60852 | 0.60852 | 0.0 | 81.68 Neigh | 0.044324 | 0.044324 | 0.044324 | 0.0 | 5.95 Comm | 0.024105 | 0.024105 | 0.024105 | 0.0 | 3.24 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.10 Other | | 0.06716 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983581 -396.14264 -396.14264 150.30789 -338.23114 -95.686825 884.84164 -396.14264 0 983600 -396.14728 -396.14728 -217.75582 -231.45213 -314.17865 -107.63666 -396.14728 0 983700 -396.14816 -396.14816 21.560262 55.424951 18.871486 -9.6156517 -396.14816 0 983800 -396.14817 -396.14817 1.9837171 4.2426128 1.8087396 -0.10020096 -396.14817 0 983900 -396.14817 -396.14817 0.01575185 0.057009408 0.10797523 -0.11772909 -396.14817 0 984000 -396.14817 -396.14817 0.00037176554 0.0003738071 0.00033517934 0.0004063102 -396.14817 0 984049 -396.14817 -396.14817 -2.5139213e-05 -1.8908567e-05 -1.757779e-05 -3.8931283e-05 -396.14817 0 Loop time of 0.437581 on 1 procs for 468 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 = -396.142640179 -396.148174078 -396.148174078 Force two-norm initial, final = 0.866753 4.24367e-08 Force max component initial, final = 0.772673 3.39873e-08 Final line search alpha, max atom move = 1 3.39873e-08 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35095 | 0.35095 | 0.35095 | 0.0 | 80.20 Neigh | 0.033878 | 0.033878 | 0.033878 | 0.0 | 7.74 Comm | 0.014506 | 0.014506 | 0.014506 | 0.0 | 3.32 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.09 Other | | 0.03774 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 77 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984049 -395.99415 -395.99415 122.20601 -355.34673 -67.273102 789.23786 -395.99415 0 984100 -395.99879 -395.99879 2.4239199 -43.476335 26.691898 24.056197 -395.99879 0 984200 -395.99899 -395.99899 -0.66106733 -3.5659058 0.10973512 1.4729687 -395.99899 0 984300 -395.999 -395.999 -1.4929334 -4.856473 1.7944339 -1.4167613 -395.999 0 984400 -395.999 -395.999 -0.16832754 0.073299986 -0.13025958 -0.44802303 -395.999 0 984500 -395.999 -395.999 -0.017871198 -0.025815468 -0.0092950308 -0.018503096 -395.999 0 984600 -395.999 -395.999 -1.13997e-05 -0.00019034908 -0.0001658477 0.00032199768 -395.999 0 984700 -395.999 -395.999 -1.0941654e-06 7.0580733e-07 -3.6556236e-06 -3.3268002e-07 -395.999 0 984717 -395.999 -395.999 -6.4582814e-08 -7.7142138e-08 -3.2173232e-08 -8.4433072e-08 -395.999 0 Loop time of 0.601183 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.994146591 -395.998995885 -395.998995885 Force two-norm initial, final = 0.792655 1.57426e-10 Force max component initial, final = 0.689401 7.37364e-11 Final line search alpha, max atom move = 1 7.37364e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49361 | 0.49361 | 0.49361 | 0.0 | 82.11 Neigh | 0.034359 | 0.034359 | 0.034359 | 0.0 | 5.72 Comm | 0.019387 | 0.019387 | 0.019387 | 0.0 | 3.22 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.10 Other | | 0.05309 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984717 -396.02264 -396.02264 -56.214888 -45.011834 34.243079 -157.87591 -396.02264 0 984800 -396.02278 -396.02278 0.5004907 0.094144264 0.77739749 0.62993033 -396.02278 0 984900 -396.02278 -396.02278 -0.25004025 -0.082592158 -0.17345663 -0.49407195 -396.02278 0 985000 -396.02278 -396.02278 -0.28818522 -0.37971855 -0.034997258 -0.44983986 -396.02278 0 985100 -396.02278 -396.02278 -0.030763651 -0.091681581 -0.0089865573 0.0083771872 -396.02278 0 985200 -396.02278 -396.02278 0.00096695377 0.00063961136 0.0014744941 0.00078675581 -396.02278 0 985300 -396.02278 -396.02278 -1.3614758e-06 -6.9961171e-07 -4.3522758e-07 -2.949588e-06 -396.02278 0 985384 -396.02278 -396.02278 3.3633012e-08 2.3829513e-08 1.2253866e-09 7.5844138e-08 -396.02278 0 Loop time of 0.581845 on 1 procs for 667 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.022637291 -396.022779306 -396.022779306 Force two-norm initial, final = 0.151235 7.08924e-11 Force max component initial, final = 0.137945 6.62703e-11 Final line search alpha, max atom move = 1 6.62703e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50232 | 0.50232 | 0.50232 | 0.0 | 86.33 Neigh | 0.0062926 | 0.0062926 | 0.0062926 | 0.0 | 1.08 Comm | 0.017663 | 0.017663 | 0.017663 | 0.0 | 3.04 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.10 Other | | 0.05482 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 985384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985384 -395.87798 -395.87798 94.524754 -340.65455 -66.377307 690.60612 -395.87798 0 985400 -395.88132 -395.88132 -28.955046 21.224982 -1.7419346 -106.34818 -395.88132 0 985500 -395.88187 -395.88187 -6.8545877 -8.360592 -9.369283 -2.8338882 -395.88187 0 985600 -395.88187 -395.88187 0.77104178 3.5672633 1.2324084 -2.4865463 -395.88187 0 985700 -395.88187 -395.88187 0.69376152 1.0360729 -0.79018275 1.8353945 -395.88187 0 985800 -395.88187 -395.88187 -0.057531672 0.01502679 0.036287942 -0.22390975 -395.88187 0 985900 -395.88187 -395.88187 -0.011429093 -0.010648102 -0.0051309411 -0.018508236 -395.88187 0 986000 -395.88187 -395.88187 -4.9194815e-05 -9.7917191e-05 -7.9530833e-05 2.9863577e-05 -395.88187 0 986100 -395.88187 -395.88187 -2.3675393e-07 1.6424977e-05 -1.6088522e-05 -1.0467167e-06 -395.88187 0 986200 -395.88187 -395.88187 -1.1418016e-07 -7.1891624e-08 -1.7741896e-07 -9.3229903e-08 -395.88187 0 986221 -395.88187 -395.88187 -9.2955912e-09 -8.9767974e-09 -1.0743513e-08 -8.1664631e-09 -395.88187 0 Loop time of 0.742067 on 1 procs for 837 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.877978188 -395.881870741 -395.881870741 Force two-norm initial, final = 0.706887 2.02045e-11 Force max component initial, final = 0.60338 9.38814e-12 Final line search alpha, max atom move = 1 9.38814e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62826 | 0.62826 | 0.62826 | 0.0 | 84.66 Neigh | 0.021711 | 0.021711 | 0.021711 | 0.0 | 2.93 Comm | 0.023024 | 0.023024 | 0.023024 | 0.0 | 3.10 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.10 Other | | 0.06817 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986221 -395.74897 -395.74897 100.08881 -289.5372 -35.99404 625.79767 -395.74897 0 986300 -395.75232 -395.75232 -8.7407706 74.394807 -36.663427 -63.953692 -395.75232 0 986400 -395.75234 -395.75234 0.20700299 0.74748672 0.38128503 -0.50776279 -395.75234 0 986500 -395.75234 -395.75234 0.5165292 0.10312131 0.5656485 0.88081778 -395.75234 0 986600 -395.75234 -395.75234 0.083586618 -0.16189418 0.26064148 0.15201256 -395.75234 0 986700 -395.75234 -395.75234 4.4461941e-05 -0.00086349123 -0.0013652678 0.0023621449 -395.75234 0 986800 -395.75234 -395.75234 -1.567688e-05 -4.1093678e-05 1.8028483e-05 -2.3965445e-05 -395.75234 0 986900 -395.75234 -395.75234 -1.1651187e-08 -1.0395387e-08 -7.798972e-09 -1.6759201e-08 -395.75234 0 987000 -395.75234 -395.75234 -4.3465415e-09 -9.5566692e-09 -2.4318459e-09 -1.0511093e-09 -395.75234 0 Loop time of 0.74912 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.748973589 -395.752344071 -395.752344071 Force two-norm initial, final = 0.632938 1.03918e-11 Force max component initial, final = 0.546897 8.35592e-12 Final line search alpha, max atom move = 1 8.35592e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62937 | 0.62937 | 0.62937 | 0.0 | 84.02 Neigh | 0.032048 | 0.032048 | 0.032048 | 0.0 | 4.28 Comm | 0.022727 | 0.022727 | 0.022727 | 0.0 | 3.03 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.09 Other | | 0.06413 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987000 -395.63707 -395.63707 102.71817 -247.46748 -17.337284 572.95929 -395.63707 0 987100 -395.63987 -395.63987 -3.2682209 -5.6200204 0.040248453 -4.2248907 -395.63987 0 987200 -395.63989 -395.63989 -2.7648095 -1.7064869 -4.3286398 -2.2593018 -395.63989 0 987300 -395.63989 -395.63989 0.034634196 -0.03286282 0.013487271 0.12327814 -395.63989 0 987400 -395.63989 -395.63989 0.0040634485 0.0092619674 0.00086716915 0.0020612089 -395.63989 0 987500 -395.63989 -395.63989 5.3440688e-07 -7.7266103e-06 -6.7006898e-06 1.6030521e-05 -395.63989 0 987538 -395.63989 -395.63989 -7.6619591e-07 -7.8234512e-07 -7.6129653e-07 -7.5494608e-07 -395.63989 0 Loop time of 0.475718 on 1 procs for 538 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 = -395.637074182 -395.63988877 -395.63988877 Force two-norm initial, final = 0.571074 1.18972e-09 Force max component initial, final = 0.500859 6.84216e-10 Final line search alpha, max atom move = 1 6.84216e-10 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39582 | 0.39582 | 0.39582 | 0.0 | 83.21 Neigh | 0.022922 | 0.022922 | 0.022922 | 0.0 | 4.82 Comm | 0.015044 | 0.015044 | 0.015044 | 0.0 | 3.16 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.10 Other | | 0.04138 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987538 -395.54678 -395.54678 83.276105 -249.08375 -11.113554 510.02562 -395.54678 0 987600 -395.54881 -395.54881 -23.444653 -29.203717 -14.771802 -26.35844 -395.54881 0 987700 -395.54888 -395.54888 -0.5763399 -1.9197848 -1.1912583 1.3820234 -395.54888 0 987800 -395.54888 -395.54888 -0.69695134 0.7007491 -0.7484325 -2.0431706 -395.54888 0 987900 -395.54888 -395.54888 0.018823811 -0.030897087 -0.017033124 0.10440164 -395.54888 0 988000 -395.54888 -395.54888 -0.074541025 0.021425059 -0.18141987 -0.063628267 -395.54888 0 988100 -395.54888 -395.54888 0.0074116235 0.012437633 0.0041079711 0.0056892663 -395.54888 0 988200 -395.54888 -395.54888 0.0042806996 0.0046042115 0.0046431472 0.00359474 -395.54888 0 988300 -395.54888 -395.54888 0.00067048642 0.0002333699 0.0010572856 0.00072080374 -395.54888 0 988400 -395.54888 -395.54888 1.5137773e-08 4.2865525e-08 -1.5216483e-08 1.7764277e-08 -395.54888 0 988419 -395.54888 -395.54888 -9.0230901e-10 -1.727973e-09 -9.4317307e-11 -8.8463671e-10 -395.54888 0 Loop time of 0.810856 on 1 procs for 881 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.546778986 -395.548880239 -395.548880239 Force two-norm initial, final = 0.514988 3.57406e-12 Force max component initial, final = 0.445973 1.51162e-12 Final line search alpha, max atom move = 1 1.51162e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67748 | 0.67748 | 0.67748 | 0.0 | 83.55 Neigh | 0.035057 | 0.035057 | 0.035057 | 0.0 | 4.32 Comm | 0.025311 | 0.025311 | 0.025311 | 0.0 | 3.12 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.10 Other | | 0.07204 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988419 -395.47944 -395.47944 8.6272473 -353.08739 -19.364245 398.33337 -395.47944 0 988500 -395.48059 -395.48059 3.58633 4.5608241 11.326676 -5.1285101 -395.48059 0 988600 -395.4806 -395.4806 0.36186364 1.9097954 -0.91293508 0.088730591 -395.4806 0 988700 -395.4806 -395.4806 -0.24244663 -0.4818294 -0.28334779 0.037837287 -395.4806 0 988729 -395.4806 -395.4806 0.082347717 0.047867491 0.10181242 0.097363238 -395.4806 0 Loop time of 0.292897 on 1 procs for 310 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 = -395.479437162 -395.480600923 -395.480600923 Force two-norm initial, final = 0.475285 0.000130632 Force max component initial, final = 0.348401 8.90585e-05 Final line search alpha, max atom move = 1 8.90585e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2361 | 0.2361 | 0.2361 | 0.0 | 80.61 Neigh | 0.022712 | 0.022712 | 0.022712 | 0.0 | 7.75 Comm | 0.0094204 | 0.0094204 | 0.0094204 | 0.0 | 3.22 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.09 Other | | 0.02433 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988729 -395.4332 -395.4332 -65.727475 -421.62013 -36.754586 261.19229 -395.4332 0 988800 -395.43364 -395.43364 12.208102 7.9166301 20.494689 8.2129861 -395.43364 0 988900 -395.43365 -395.43365 1.4819446 7.7221192 -2.4201897 -0.85609563 -395.43365 0 989000 -395.43365 -395.43365 0.71660636 -0.83463765 1.0374631 1.9469936 -395.43365 0 989100 -395.43365 -395.43365 -0.16579279 -0.26038041 -0.047464715 -0.18953325 -395.43365 0 989200 -395.43365 -395.43365 0.00043363032 0.00020667675 0.0013939254 -0.00029971121 -395.43365 0 989300 -395.43365 -395.43365 -0.00037499076 -0.00037673576 0.00013358096 -0.00088181747 -395.43365 0 989400 -395.43365 -395.43365 -7.2073455e-06 -3.9392227e-06 -1.1539331e-05 -6.1434826e-06 -395.43365 0 989477 -395.43365 -395.43365 1.0686774e-07 1.0414533e-07 -3.3886286e-07 5.5532075e-07 -395.43365 0 Loop time of 0.691675 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 = -395.433200246 -395.433652751 -395.433652751 Force two-norm initial, final = 0.438022 6.08768e-10 Force max component initial, final = 0.368829 4.85698e-10 Final line search alpha, max atom move = 1 4.85698e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57714 | 0.57714 | 0.57714 | 0.0 | 83.44 Neigh | 0.033257 | 0.033257 | 0.033257 | 0.0 | 4.81 Comm | 0.021125 | 0.021125 | 0.021125 | 0.0 | 3.05 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.10 Other | | 0.05934 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989477 -395.40805 -395.40805 -52.54091 -276.7941 -31.070453 150.24183 -395.40805 0 989500 -395.40816 -395.40816 0.25907027 -0.87024025 2.5552932 -0.90784213 -395.40816 0 989600 -395.40818 -395.40818 2.9834961 7.6059892 3.0253922 -1.6808931 -395.40818 0 989700 -395.40818 -395.40818 1.5419523 4.6713255 -0.52211026 0.47664168 -395.40818 0 989800 -395.40819 -395.40819 1.2874316 3.0914464 -0.86232989 1.6331784 -395.40819 0 989900 -395.40819 -395.40819 0.011526863 0.028302574 0.024645517 -0.0183675 -395.40819 0 990000 -395.40819 -395.40819 0.0063252533 0.0086316876 -0.0022420744 0.012586147 -395.40819 0 990100 -395.40819 -395.40819 5.6149933e-05 2.3925765e-05 7.5995218e-05 6.8528816e-05 -395.40819 0 990200 -395.40819 -395.40819 -6.9175055e-06 -1.0479225e-05 -3.5040669e-06 -6.7692251e-06 -395.40819 0 990297 -395.40819 -395.40819 1.9220047e-09 -1.6243568e-08 6.9009666e-10 2.1319485e-08 -395.40819 0 Loop time of 0.724846 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.408049088 -395.408186159 -395.408186159 Force two-norm initial, final = 0.277925 2.69249e-11 Force max component initial, final = 0.242149 1.86487e-11 Final line search alpha, max atom move = 1 1.86487e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63129 | 0.63129 | 0.63129 | 0.0 | 87.09 Neigh | 0.0085378 | 0.0085378 | 0.0085378 | 0.0 | 1.18 Comm | 0.020766 | 0.020766 | 0.020766 | 0.0 | 2.86 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.10 Other | | 0.06338 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 990297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990297 -395.40542 -395.40542 5.8215556 -21.835867 -1.8326455 41.133179 -395.40542 0 990300 -395.40542 -395.40542 -0.059382082 4.2009419 -23.710874 19.331786 -395.40542 0 990400 -395.40543 -395.40543 3.8153379 7.8241059 2.2263626 1.3955453 -395.40543 0 990500 -395.40543 -395.40543 -0.029757414 -0.020741613 -0.31539916 0.24686853 -395.40543 0 990600 -395.40543 -395.40543 -0.010115542 -0.11343657 0.098578163 -0.015488217 -395.40543 0 990700 -395.40543 -395.40543 0.0035135022 -0.0040583443 -0.015608384 0.030207235 -395.40543 0 990800 -395.40543 -395.40543 1.4947343e-06 1.9634922e-05 -6.1537582e-05 4.6386863e-05 -395.40543 0 990900 -395.40543 -395.40543 -3.2264494e-08 -1.1388819e-07 -1.7800399e-07 1.950987e-07 -395.40543 0 990901 -395.40543 -395.40543 6.5783766e-08 6.0606568e-08 5.4244334e-08 8.2500394e-08 -395.40543 0 Loop time of 0.539761 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 = -395.405417219 -395.405434198 -395.405434198 Force two-norm initial, final = 0.0415709 1.0366e-10 Force max component initial, final = 0.0359854 7.21744e-11 Final line search alpha, max atom move = 1 7.21744e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47323 | 0.47323 | 0.47323 | 0.0 | 87.67 Neigh | 0.002892 | 0.002892 | 0.002892 | 0.0 | 0.54 Comm | 0.015412 | 0.015412 | 0.015412 | 0.0 | 2.86 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.09 Other | | 0.04759 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990901 -395.42573 -395.42573 60.09277 235.87859 31.06791 -86.668188 -395.42573 0 991000 -395.4258 -395.4258 -0.64948002 -4.6282265 1.7331316 0.94665484 -395.4258 0 991100 -395.42581 -395.42581 -0.42644296 -2.2558662 -3.1849003 4.1614376 -395.42581 0 991200 -395.42581 -395.42581 0.078240349 -0.32017482 0.55063963 0.0042562357 -395.42581 0 991300 -395.42581 -395.42581 0.10343659 0.1066862 0.09614301 0.10748057 -395.42581 0 991400 -395.42581 -395.42581 0.001239435 0.0031147445 -0.0012432036 0.0018467639 -395.42581 0 991500 -395.42581 -395.42581 -0.0004629 -0.0002386783 -0.00082649865 -0.00032352305 -395.42581 0 991600 -395.42581 -395.42581 -0.00052408335 -0.00052506947 -0.0004493511 -0.00059782948 -395.42581 0 991700 -395.42581 -395.42581 -5.3627374e-07 -7.3643491e-07 -8.8691329e-07 1.4526983e-08 -395.42581 0 991800 -395.42581 -395.42581 1.9861831e-10 9.1772152e-10 -6.4287315e-11 -2.5757928e-10 -395.42581 0 991837 -395.42581 -395.42581 1.5274011e-09 8.4154644e-09 -4.1488735e-10 -3.4183739e-09 -395.42581 0 Loop time of 0.956929 on 1 procs for 936 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 = -395.425733981 -395.425805574 -395.425805574 Force two-norm initial, final = 0.22223 8.22611e-12 Force max component initial, final = 0.206362 7.36149e-12 Final line search alpha, max atom move = 1 7.36149e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83321 | 0.83321 | 0.83321 | 0.0 | 87.07 Neigh | 0.0092425 | 0.0092425 | 0.0092425 | 0.0 | 0.97 Comm | 0.03113 | 0.03113 | 0.03113 | 0.0 | 3.25 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.09 Other | | 0.08228 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 991837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991837 -395.46844 -395.46844 63.689677 395.14822 47.293045 -251.37223 -395.46844 0 991900 -395.46883 -395.46883 -5.8078503 -16.744775 7.2072269 -7.8860024 -395.46883 0 992000 -395.46883 -395.46883 0.8621632 1.0194781 0.6868388 0.88017271 -395.46883 0 992100 -395.46883 -395.46883 0.68231558 0.48766381 0.72965401 0.82962893 -395.46883 0 992200 -395.46883 -395.46883 0.45401692 2.0326683 2.0112459 -2.6818634 -395.46883 0 992300 -395.46884 -395.46884 0.00086082734 0.00091888916 -0.0032011681 0.004864761 -395.46884 0 992400 -395.46884 -395.46884 0.00040523124 0.00030870903 -2.7650089e-05 0.00093463477 -395.46884 0 992500 -395.46884 -395.46884 -0.00032144546 -0.0004378774 -0.00027724675 -0.00024921224 -395.46884 0 992600 -395.46884 -395.46884 9.9523816e-07 -5.5032905e-07 2.5181143e-06 1.0179292e-06 -395.46884 0 992683 -395.46884 -395.46884 -2.4681157e-09 -5.3159837e-09 -1.2646891e-09 -8.2367422e-10 -395.46884 0 Loop time of 0.83877 on 1 procs for 846 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.468438868 -395.468835053 -395.468835053 Force two-norm initial, final = 0.414273 1.01722e-11 Force max component initial, final = 0.345704 4.64956e-12 Final line search alpha, max atom move = 1 4.64956e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71804 | 0.71804 | 0.71804 | 0.0 | 85.61 Neigh | 0.020849 | 0.020849 | 0.020849 | 0.0 | 2.49 Comm | 0.024492 | 0.024492 | 0.024492 | 0.0 | 2.92 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.09 Other | | 0.07445 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992683 -395.53371 -395.53371 -28.225774 348.41745 36.119857 -469.21463 -395.53371 0 992700 -395.53469 -395.53469 -14.896774 -66.953634 17.240637 5.022674 -395.53469 0 992800 -395.53498 -395.53498 -6.2433289 -11.587187 -9.2149637 2.0721642 -395.53498 0 992900 -395.53498 -395.53498 0.66809316 0.87901314 0.37455273 0.75071363 -395.53498 0 993000 -395.53498 -395.53498 0.74677672 0.48031716 1.2320827 0.52793035 -395.53498 0 993100 -395.53498 -395.53498 -0.021230189 0.033226628 -0.036550843 -0.060366353 -395.53498 0 993200 -395.53498 -395.53498 -0.00040025443 0.0062734196 -0.010259632 0.002785449 -395.53498 0 993300 -395.53498 -395.53498 1.9075665e-05 -5.6903028e-06 -3.0111259e-05 9.3028557e-05 -395.53498 0 993400 -395.53498 -395.53498 -1.6382786e-08 9.5389825e-08 -9.7030504e-08 -4.750768e-08 -395.53498 0 993500 -395.53498 -395.53498 -2.2842804e-09 1.1867088e-09 3.0920183e-09 -1.1131568e-08 -395.53498 0 993600 -395.53498 -395.53498 3.0800749e-09 -1.2848588e-08 2.0154009e-08 1.9348038e-09 -395.53498 0 993615 -395.53498 -395.53498 -2.9491275e-09 -1.7076149e-08 6.4616851e-09 1.767081e-09 -395.53498 0 Loop time of 1.01512 on 1 procs for 932 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.533706913 -395.534984262 -395.534984262 Force two-norm initial, final = 0.520019 1.62674e-11 Force max component initial, final = 0.410486 1.49331e-11 Final line search alpha, max atom move = 1 1.49331e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85256 | 0.85256 | 0.85256 | 0.0 | 83.99 Neigh | 0.040393 | 0.040393 | 0.040393 | 0.0 | 3.98 Comm | 0.030462 | 0.030462 | 0.030462 | 0.0 | 3.00 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.09 Other | | 0.09056 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993615 -395.62427 -395.62427 -153.05666 195.61058 23.456483 -678.23705 -395.62427 0 993700 -395.62686 -395.62686 -7.6071887 -24.443005 0.62025331 1.0011859 -395.62686 0 993800 -395.62689 -395.62689 2.2977325 6.4990987 4.1457296 -3.7516308 -395.62689 0 993900 -395.62689 -395.62689 0.34535991 -0.49530431 1.4998665 0.031517559 -395.62689 0 994000 -395.62689 -395.62689 -0.13739919 -0.076474125 -0.045979044 -0.2897444 -395.62689 0 994100 -395.62689 -395.62689 -0.019624009 -0.010351158 -0.0078696683 -0.040651201 -395.62689 0 994200 -395.62689 -395.62689 -0.0019388543 -0.0012022898 -0.000517827 -0.004096446 -395.62689 0 994300 -395.62689 -395.62689 -0.00095171095 -0.00067952999 -0.00022292789 -0.001952675 -395.62689 0 994400 -395.62689 -395.62689 -5.4516598e-08 -6.1431818e-08 -3.0725721e-07 2.0513923e-07 -395.62689 0 Loop time of 0.839236 on 1 procs for 785 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 = -395.624273362 -395.626893596 -395.626893596 Force two-norm initial, final = 0.633332 3.39608e-10 Force max component initial, final = 0.593242 2.68671e-10 Final line search alpha, max atom move = 1 2.68671e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69471 | 0.69471 | 0.69471 | 0.0 | 82.78 Neigh | 0.045376 | 0.045376 | 0.045376 | 0.0 | 5.41 Comm | 0.025419 | 0.025419 | 0.025419 | 0.0 | 3.03 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.09 Other | | 0.0728 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994400 -395.74111 -395.74111 -200.18969 162.66346 25.418879 -788.65141 -395.74111 0 994500 -395.74462 -395.74462 22.695259 28.307506 19.459546 20.318725 -395.74462 0 994600 -395.74463 -395.74463 -0.79088591 -2.3396129 4.4277791 -4.4608239 -395.74463 0 994700 -395.74464 -395.74464 0.54816314 1.0233073 0.27830755 0.34287458 -395.74464 0 994800 -395.74464 -395.74464 -0.46857124 -0.55398068 -0.34778565 -0.50394738 -395.74464 0 994900 -395.74464 -395.74464 -0.00084409528 0.0065789045 -0.0066205138 -0.0024906765 -395.74464 0 995000 -395.74464 -395.74464 -0.0054280885 -0.0085864447 -0.020973262 0.013275442 -395.74464 0 995100 -395.74464 -395.74464 -0.0008191312 -0.0055467244 -0.0019870241 0.0050763549 -395.74464 0 995200 -395.74464 -395.74464 1.604018e-08 5.2547789e-08 -1.4967423e-09 -2.9305048e-09 -395.74464 0 995300 -395.74464 -395.74464 -3.2515765e-09 -4.9423415e-09 -6.0905933e-10 -4.2033285e-09 -395.74464 0 995351 -395.74464 -395.74464 -6.3296697e-10 2.3333661e-10 -4.4535648e-09 2.3213272e-09 -395.74464 0 Loop time of 0.931943 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 = -395.741106982 -395.744635212 -395.744635212 Force two-norm initial, final = 0.726087 4.73816e-12 Force max component initial, final = 0.689606 3.89301e-12 Final line search alpha, max atom move = 1 3.89301e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79566 | 0.79566 | 0.79566 | 0.0 | 85.38 Neigh | 0.027297 | 0.027297 | 0.027297 | 0.0 | 2.93 Comm | 0.027075 | 0.027075 | 0.027075 | 0.0 | 2.91 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.09 Other | | 0.08088 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 61 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 : 995351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995351 -395.87965 -395.87965 -188.15847 216.51601 39.543906 -820.53533 -395.87965 0 995400 -395.88343 -395.88343 7.0308707 -66.690781 35.449947 52.333446 -395.88343 0 995500 -395.88353 -395.88353 -4.0564661 -7.8313439 0.3821267 -4.7201811 -395.88353 0 995600 -395.88353 -395.88353 0.32713746 0.010343613 1.3390307 -0.36796196 -395.88353 0 995700 -395.88353 -395.88353 0.10961453 0.069560247 0.28273609 -0.023452737 -395.88353 0 995800 -395.88353 -395.88353 0.0032680818 -0.0023365536 0.013246578 -0.0011057794 -395.88353 0 995816 -395.88353 -395.88353 -0.00013123586 -0.021062386 0.0017972832 0.018871395 -395.88353 0 Loop time of 0.48444 on 1 procs for 465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.879649644 -395.883527646 -395.883527646 Force two-norm initial, final = 0.768816 2.51317e-05 Force max component initial, final = 0.71725 1.84027e-05 Final line search alpha, max atom move = 1 1.84027e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39912 | 0.39912 | 0.39912 | 0.0 | 82.39 Neigh | 0.029833 | 0.029833 | 0.029833 | 0.0 | 6.16 Comm | 0.014572 | 0.014572 | 0.014572 | 0.0 | 3.01 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.09 Other | | 0.04039 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995816 -396.03205 -396.03205 -150.30299 301.56051 62.946597 -815.41608 -396.03205 0 995900 -396.03601 -396.03601 0.086839271 0.11523676 -1.5128806 1.6581616 -396.03601 0 996000 -396.03601 -396.03601 -0.10640258 -0.1439921 -0.10359952 -0.07161613 -396.03601 0 996090 -396.03601 -396.03601 -0.11540316 -0.26082383 -0.09151306 0.0061273975 -396.03601 0 Loop time of 0.290642 on 1 procs for 274 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.032050593 -396.036010918 -396.036010918 Force two-norm initial, final = 0.790972 0.000252357 Force max component initial, final = 0.712578 0.000227826 Final line search alpha, max atom move = 1 0.000227826 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23757 | 0.23757 | 0.23757 | 0.0 | 81.74 Neigh | 0.019782 | 0.019782 | 0.019782 | 0.0 | 6.81 Comm | 0.0089052 | 0.0089052 | 0.0089052 | 0.0 | 3.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.09 Other | | 0.02408 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996090 -396.18964 -396.18964 -120.48779 367.80312 89.522404 -818.78889 -396.18964 0 996100 -396.19289 -396.19289 -325.32832 -647.51363 9.8519729 -338.3233 -396.19289 0 996200 -396.19372 -396.19372 0.41237302 0.73702031 1.1917724 -0.69167368 -396.19372 0 996300 -396.19372 -396.19372 0.90384571 0.68248682 0.91599537 1.1130549 -396.19372 0 996400 -396.19372 -396.19372 -0.18184284 -0.20269589 0.15342466 -0.49625728 -396.19372 0 996500 -396.19372 -396.19372 -0.48857351 -1.3106729 -0.94562325 0.7905756 -396.19372 0 996600 -396.19372 -396.19372 6.4854507e-05 8.12968e-05 -2.0462015e-05 0.00013372874 -396.19372 0 996700 -396.19372 -396.19372 8.8757639e-08 -5.5466802e-09 1.6254012e-07 1.0927948e-07 -396.19372 0 996800 -396.19372 -396.19372 2.6773296e-08 1.6503483e-08 3.0046624e-08 3.3769781e-08 -396.19372 0 996900 -396.19372 -396.19372 3.7832998e-10 5.4319659e-10 4.5220941e-10 1.3958395e-10 -396.19372 0 996918 -396.19372 -396.19372 2.8804576e-09 -1.371212e-09 6.7032644e-09 3.3093202e-09 -396.19372 0 Loop time of 0.825079 on 1 procs for 828 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.189641338 -396.193717521 -396.193717521 Force two-norm initial, final = 0.818882 6.79556e-12 Force max component initial, final = 0.715378 5.85602e-12 Final line search alpha, max atom move = 1 5.85602e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71145 | 0.71145 | 0.71145 | 0.0 | 86.23 Neigh | 0.016773 | 0.016773 | 0.016773 | 0.0 | 2.03 Comm | 0.023806 | 0.023806 | 0.023806 | 0.0 | 2.89 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.10 Other | | 0.07205 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 996918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996918 -396.34491 -396.34491 -139.87216 361.2143 106.46253 -887.29332 -396.34491 0 997000 -396.3495 -396.3495 -70.118378 -66.643367 -60.848419 -82.863349 -396.3495 0 997100 -396.34952 -396.34952 -0.87572886 -0.9648654 -1.2815574 -0.38076379 -396.34952 0 997200 -396.34952 -396.34952 -0.33841107 -0.56584674 0.0071416294 -0.45652811 -396.34952 0 997300 -396.34952 -396.34952 -0.56237368 -1.0376638 1.2148965 -1.8643537 -396.34952 0 997400 -396.34952 -396.34952 -0.8846527 -0.45410882 -1.1312859 -1.0685633 -396.34952 0 997500 -396.34952 -396.34952 -0.18255442 -0.29634454 -0.083282999 -0.16803573 -396.34952 0 997600 -396.34952 -396.34952 -0.06667039 -0.1647353 0.045451713 -0.080727585 -396.34952 0 997700 -396.34952 -396.34952 -0.10704758 -0.15214497 0.15261948 -0.32161725 -396.34952 0 997800 -396.34952 -396.34952 -0.027572557 -0.074487003 -0.040777737 0.03254707 -396.34952 0 997900 -396.34952 -396.34952 -0.0099859372 -0.017645167 -0.008278486 -0.0040341582 -396.34952 0 998000 -396.34952 -396.34952 -1.0313165e-05 -8.9880727e-05 -0.00015037405 0.00020931528 -396.34952 0 998043 -396.34952 -396.34952 2.9885829e-06 3.8257289e-06 2.2432958e-06 2.896724e-06 -396.34952 0 Loop time of 1.19042 on 1 procs for 1125 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.344910703 -396.349519736 -396.349519736 Force two-norm initial, final = 0.873575 6.02422e-09 Force max component initial, final = 0.775109 3.34036e-09 Final line search alpha, max atom move = 1 3.34036e-09 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0235 | 1.0235 | 1.0235 | 0.0 | 85.98 Neigh | 0.025911 | 0.025911 | 0.025911 | 0.0 | 2.18 Comm | 0.034203 | 0.034203 | 0.034203 | 0.0 | 2.87 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.09 Other | | 0.1054 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998043 -396.49365 -396.49365 -223.67632 234.65359 101.23743 -1006.92 -396.49365 0 998100 -396.49855 -396.49855 -5.0860423 -1.3369243 -39.425767 25.504564 -396.49855 0 998200 -396.49866 -396.49866 -3.3157636 -0.85532608 -5.012845 -4.0791197 -396.49866 0 998300 -396.49866 -396.49866 -0.032570487 1.3842955 0.45243414 -1.9344411 -396.49866 0 998400 -396.49866 -396.49866 0.22835586 -2.7727424 1.2196482 2.2381617 -396.49866 0 998500 -396.49866 -396.49866 0.012156207 -0.0061737685 0.010862178 0.031780211 -396.49866 0 998600 -396.49866 -396.49866 0.00034870855 0.00011773197 0.00024850011 0.00067989356 -396.49866 0 998602 -396.49866 -396.49866 8.2908965e-05 0.00032760088 0.00022415098 -0.00030302497 -396.49866 0 Loop time of 0.6101 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.49364736 -396.498657795 -396.498657795 Force two-norm initial, final = 0.938386 5.31019e-07 Force max component initial, final = 0.879462 2.8599e-07 Final line search alpha, max atom move = 1 2.8599e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49759 | 0.49759 | 0.49759 | 0.0 | 81.56 Neigh | 0.041837 | 0.041837 | 0.041837 | 0.0 | 6.86 Comm | 0.018477 | 0.018477 | 0.018477 | 0.0 | 3.03 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.09 Other | | 0.0515 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998602 -396.62965 -396.62965 -235.89512 73.414831 134.94279 -916.04299 -396.62965 0 998700 -396.63291 -396.63291 3.4874546 -0.28794353 4.3563303 6.3939771 -396.63291 0 998800 -396.63292 -396.63292 -0.032522203 0.033559397 0.11376568 -0.24489169 -396.63292 0 998900 -396.63292 -396.63292 -0.033456397 -0.069944144 -0.044375362 0.013950316 -396.63292 0 999000 -396.63292 -396.63292 0.0040832393 0.046479044 0.035216033 -0.069445358 -396.63292 0 999100 -396.63292 -396.63292 3.0862053e-05 9.7632439e-05 2.3993768e-05 -2.9040049e-05 -396.63292 0 999200 -396.63292 -396.63292 -1.926772e-08 7.7592652e-07 1.9032329e-06 -2.7369626e-06 -396.63292 0 999300 -396.63292 -396.63292 4.592364e-07 5.9695989e-07 4.0089213e-07 3.7985717e-07 -396.63292 0 999400 -396.63292 -396.63292 2.6837815e-08 2.5102038e-08 2.922398e-08 2.6187426e-08 -396.63292 0 999425 -396.63292 -396.63292 6.1726276e-10 -2.9191053e-09 -1.8832929e-09 6.6541864e-09 -396.63292 0 Loop time of 0.85844 on 1 procs for 823 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 = -396.629654782 -396.632917285 -396.632917285 Force two-norm initial, final = 0.833749 6.86777e-12 Force max component initial, final = 0.799918 5.81217e-12 Final line search alpha, max atom move = 1 5.81217e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72552 | 0.72552 | 0.72552 | 0.0 | 84.52 Neigh | 0.032215 | 0.032215 | 0.032215 | 0.0 | 3.75 Comm | 0.025038 | 0.025038 | 0.025038 | 0.0 | 2.92 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.09 Other | | 0.07472 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999425 -396.7411 -396.7411 -239.96485 -123.75015 168.71386 -764.85825 -396.7411 0 999500 -396.74314 -396.74314 -30.659118 -13.514454 -11.489053 -66.973847 -396.74314 0 999600 -396.74317 -396.74317 -0.17106477 -1.314995 0.33263437 0.46916628 -396.74317 0 999700 -396.74317 -396.74317 0.12966688 0.097094132 0.19544964 0.096456853 -396.74317 0 999800 -396.74317 -396.74317 -0.17994319 -0.23853966 -0.10721897 -0.19407092 -396.74317 0 999900 -396.74317 -396.74317 -2.7049255e-05 -1.3007002e-05 -4.1618942e-05 -2.6521822e-05 -396.74317 0 1000000 -396.74317 -396.74317 -4.7745834e-09 -1.9914499e-08 -2.0253382e-08 2.584413e-08 -396.74317 0 1000100 -396.74317 -396.74317 -4.6352291e-09 -8.9323775e-09 -1.9764813e-09 -2.9968286e-09 -396.74317 0 1000112 -396.74317 -396.74317 -1.510721e-08 -6.5584328e-08 2.780635e-08 -7.5436519e-09 -396.74317 0 Loop time of 0.726644 on 1 procs for 687 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 = -396.741100719 -396.743165737 -396.743165737 Force two-norm initial, final = 0.707752 6.49509e-11 Force max component initial, final = 0.667777 5.72482e-11 Final line search alpha, max atom move = 1 5.72482e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60961 | 0.60961 | 0.60961 | 0.0 | 83.89 Neigh | 0.030334 | 0.030334 | 0.030334 | 0.0 | 4.17 Comm | 0.021554 | 0.021554 | 0.021554 | 0.0 | 2.97 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.09 Other | | 0.06431 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000112 -396.8253 -396.8253 -287.15503 -364.47415 160.47746 -657.46841 -396.8253 0 1000200 -396.82684 -396.82684 38.911622 39.292652 26.798181 50.644032 -396.82684 0 1000300 -396.82691 -396.82691 -1.4136185 -3.1181266 -1.1722453 0.049516449 -396.82691 0 1000400 -396.82691 -396.82691 -0.23566951 -0.22281691 0.11607228 -0.60026389 -396.82691 0 1000500 -396.82691 -396.82691 -0.00015043255 -0.0026064586 0.0015106438 0.00064451708 -396.82691 0 1000600 -396.82691 -396.82691 -1.6007283e-06 -7.9223169e-07 -4.0425468e-07 -3.6056986e-06 -396.82691 0 1000700 -396.82691 -396.82691 -1.2562662e-07 -1.8801874e-07 -8.4030525e-08 -1.0483059e-07 -396.82691 0 1000800 -396.82691 -396.82691 -7.878306e-09 4.583363e-09 -1.8939651e-08 -9.2786302e-09 -396.82691 0 1000819 -396.82691 -396.82691 1.1355754e-09 -1.3649334e-09 3.7540626e-09 1.0175971e-09 -396.82691 0 Loop time of 0.853263 on 1 procs for 707 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.825302697 -396.826905898 -396.826905898 Force two-norm initial, final = 0.682518 5.15825e-12 Force max component initial, final = 0.573913 3.27554e-12 Final line search alpha, max atom move = 1 3.27554e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68227 | 0.68227 | 0.68227 | 0.0 | 79.96 Neigh | 0.062802 | 0.062802 | 0.062802 | 0.0 | 7.36 Comm | 0.025414 | 0.025414 | 0.025414 | 0.0 | 2.98 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.09 Other | | 0.08181 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 129 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000819 -396.88389 -396.88389 -256.26786 -519.21831 200.86198 -450.44726 -396.88389 0 1000900 -396.88468 -396.88468 -12.025701 -2.2578367 -22.110704 -11.708563 -396.88468 0 1001000 -396.88469 -396.88469 2.4753269 -1.182456 5.8119696 2.7964671 -396.88469 0 1001100 -396.88469 -396.88469 3.3899004 1.602588 3.1016804 5.4654327 -396.88469 0 1001200 -396.88469 -396.88469 -1.1863038 -1.4568205 -0.90715954 -1.1949312 -396.88469 0 1001300 -396.88469 -396.88469 -0.027521964 -0.077596432 0.016844648 -0.021814107 -396.88469 0 1001400 -396.88469 -396.88469 -0.0043444711 -0.0010942201 -0.0076246699 -0.0043145234 -396.88469 0 1001500 -396.88469 -396.88469 -0.0004726954 -0.00062550021 -0.00028836236 -0.00050422361 -396.88469 0 1001600 -396.88469 -396.88469 -1.026013e-07 -3.2471506e-07 1.2256498e-08 4.6546695e-09 -396.88469 0 1001700 -396.88469 -396.88469 -2.5332958e-09 -1.5363333e-09 -2.8487828e-10 -5.7786758e-09 -396.88469 0 1001769 -396.88469 -396.88469 -2.0453273e-08 -1.5879823e-08 -1.3609524e-08 -3.1870471e-08 -396.88469 0 Loop time of 0.989789 on 1 procs for 950 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.883894604 -396.884692929 -396.884692929 Force two-norm initial, final = 0.630462 3.35872e-11 Force max component initial, final = 0.453132 2.78138e-11 Final line search alpha, max atom move = 1 2.78138e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83238 | 0.83238 | 0.83238 | 0.0 | 84.10 Neigh | 0.04188 | 0.04188 | 0.04188 | 0.0 | 4.23 Comm | 0.029418 | 0.029418 | 0.029418 | 0.0 | 2.97 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.09 Other | | 0.08501 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001769 -396.91667 -396.91667 -148.59949 -544.22246 284.81845 -186.39445 -396.91667 0 1001800 -396.91689 -396.91689 -5.9235755 -6.8034529 -6.9072054 -4.0600683 -396.91689 0 1001900 -396.91691 -396.91691 0.29068126 0.55887545 -0.25763247 0.57080078 -396.91691 0 1002000 -396.91691 -396.91691 0.27194431 0.47806745 0.089181987 0.24858348 -396.91691 0 1002100 -396.91691 -396.91691 0.15246851 -0.077277502 0.41708568 0.11759736 -396.91691 0 1002200 -396.91691 -396.91691 3.0141301e-05 0.00012180664 8.3795856e-05 -0.0001151786 -396.91691 0 1002300 -396.91691 -396.91691 5.693098e-08 4.4033644e-08 9.5052504e-08 3.1706793e-08 -396.91691 0 1002400 -396.91691 -396.91691 -9.8065663e-09 -1.654976e-08 -1.4242053e-08 1.3721143e-09 -396.91691 0 1002414 -396.91691 -396.91691 -9.8825468e-09 -4.2688823e-09 -1.0948073e-08 -1.4430685e-08 -396.91691 0 Loop time of 0.691347 on 1 procs for 645 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 = -396.916667657 -396.91690794 -396.91690794 Force two-norm initial, final = 0.560983 1.89848e-11 Force max component initial, final = 0.474864 1.2591e-11 Final line search alpha, max atom move = 1 1.2591e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5944 | 0.5944 | 0.5944 | 0.0 | 85.98 Neigh | 0.013883 | 0.013883 | 0.013883 | 0.0 | 2.01 Comm | 0.019717 | 0.019717 | 0.019717 | 0.0 | 2.85 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.09 Other | | 0.06255 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002414 -396.92426 -396.92426 -34.320459 -475.969 363.77395 9.233671 -396.92426 0 1002500 -396.9244 -396.9244 -0.94251442 -0.77816623 -1.1000537 -0.94932329 -396.9244 0 1002600 -396.9244 -396.9244 -0.55984076 0.40893237 -0.6579992 -1.4304555 -396.9244 0 1002700 -396.9244 -396.9244 -0.16071387 0.05641267 -0.21376581 -0.32478846 -396.9244 0 1002800 -396.9244 -396.9244 0.011243674 0.012326953 0.049827504 -0.028423435 -396.9244 0 1002900 -396.9244 -396.9244 0.00021280522 -1.3267503e-05 0.0010039108 -0.00035222763 -396.9244 0 1003000 -396.9244 -396.9244 9.0605283e-07 2.5855922e-06 -6.6244333e-08 1.9881064e-07 -396.9244 0 1003081 -396.9244 -396.9244 2.907497e-09 -3.4364294e-08 -3.6006605e-08 7.909339e-08 -396.9244 0 Loop time of 0.6493 on 1 procs for 667 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.924260935 -396.924396292 -396.924396292 Force two-norm initial, final = 0.522834 1.71872e-10 Force max component initial, final = 0.415265 6.90032e-11 Final line search alpha, max atom move = 1 6.90032e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5681 | 0.5681 | 0.5681 | 0.0 | 87.49 Neigh | 0.00406 | 0.00406 | 0.00406 | 0.0 | 0.63 Comm | 0.018053 | 0.018053 | 0.018053 | 0.0 | 2.78 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.10 Other | | 0.05834 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003081 -396.90717 -396.90717 55.718568 -371.2031 425.50106 112.85775 -396.90717 0 1003100 -396.9073 -396.9073 3.7886589 3.7798289 2.8436064 4.7425414 -396.9073 0 1003200 -396.90731 -396.90731 1.080045 0.53316819 0.20859263 2.4983741 -396.90731 0 1003300 -396.90731 -396.90731 1.0702755 1.0378925 1.9097814 0.26315263 -396.90731 0 1003400 -396.90731 -396.90731 0.63966573 0.76473301 0.60351592 0.55074826 -396.90731 0 1003500 -396.90731 -396.90731 -0.15571269 0.026197614 -0.94849605 0.45516036 -396.90731 0 1003600 -396.90731 -396.90731 0.19127769 0.27178033 0.16078929 0.14126347 -396.90731 0 1003611 -396.90731 -396.90731 -0.013295322 -0.014851607 0.0019810796 -0.02701544 -396.90731 0 Loop time of 0.505014 on 1 procs for 530 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.907169165 -396.907307196 -396.907307196 Force two-norm initial, final = 0.502596 3.23482e-05 Force max component initial, final = 0.371225 2.35692e-05 Final line search alpha, max atom move = 1 2.35692e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43834 | 0.43834 | 0.43834 | 0.0 | 86.80 Neigh | 0.0072539 | 0.0072539 | 0.0072539 | 0.0 | 1.44 Comm | 0.014342 | 0.014342 | 0.014342 | 0.0 | 2.84 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.10 Other | | 0.04449 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003611 -396.86624 -396.86624 145.03499 -249.07904 462.48867 221.69532 -396.86624 0 1003700 -396.86644 -396.86644 1.5564235 0.69980114 2.5504207 1.4190487 -396.86644 0 1003800 -396.86644 -396.86644 1.3107996 1.5860871 0.29775064 2.0485611 -396.86644 0 1003900 -396.86644 -396.86644 1.0964278 1.6458443 1.3882982 0.25514099 -396.86644 0 1004000 -396.86644 -396.86644 -1.12667 -1.7383607 -1.2448265 -0.39682296 -396.86644 0 1004100 -396.86644 -396.86644 0.02727139 0.029383822 0.031574986 0.020855363 -396.86644 0 1004200 -396.86644 -396.86644 0.00041402674 0.00035614372 0.00040262859 0.00048330791 -396.86644 0 1004229 -396.86644 -396.86644 -9.2259553e-07 -3.0916936e-06 1.5556169e-06 -1.2317099e-06 -396.86644 0 Loop time of 0.612011 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.866244734 -396.866443193 -396.866443193 Force two-norm initial, final = 0.498428 2.76219e-08 Force max component initial, final = 0.403509 6.7155e-09 Final line search alpha, max atom move = 1 6.7155e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53087 | 0.53087 | 0.53087 | 0.0 | 86.74 Neigh | 0.0085323 | 0.0085323 | 0.0085323 | 0.0 | 1.39 Comm | 0.017417 | 0.017417 | 0.017417 | 0.0 | 2.85 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.09 Other | | 0.05448 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1004229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004229 -396.80751 -396.80751 279.98151 -82.118697 465.21756 456.84567 -396.80751 0 1004300 -396.80826 -396.80826 -4.2367027 -0.93831084 -6.5868463 -5.1849509 -396.80826 0 1004400 -396.80827 -396.80827 -5.3173617 -6.1335149 -1.3343422 -8.4842278 -396.80827 0 1004500 -396.80827 -396.80827 -0.32136062 -0.45033569 0.048227246 -0.56197341 -396.80827 0 1004600 -396.80827 -396.80827 -0.42524909 -0.6437581 -0.18199676 -0.4499924 -396.80827 0 1004655 -396.80827 -396.80827 -0.0020726567 0.070524912 -0.027337085 -0.049405797 -396.80827 0 Loop time of 0.448885 on 1 procs for 426 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.807506691 -396.80827202 -396.80827202 Force two-norm initial, final = 0.580625 7.91206e-05 Force max component initial, final = 0.405929 6.15595e-05 Final line search alpha, max atom move = 1 6.15595e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37427 | 0.37427 | 0.37427 | 0.0 | 83.38 Neigh | 0.021748 | 0.021748 | 0.021748 | 0.0 | 4.84 Comm | 0.013592 | 0.013592 | 0.013592 | 0.0 | 3.03 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.09 Other | | 0.03878 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004655 -396.74511 -396.74511 370.3561 5.985065 417.77508 687.30816 -396.74511 0 1004700 -396.747 -396.747 -10.811087 -13.554265 8.7667934 -27.645789 -396.747 0 1004800 -396.74706 -396.74706 1.5257276 0.10316503 5.3415938 -0.86757598 -396.74706 0 1004900 -396.74706 -396.74706 -2.2879966 -4.0995165 -1.0414751 -1.7229984 -396.74706 0 1005000 -396.74706 -396.74706 -0.1702664 0.054844521 -1.0569201 0.49127635 -396.74706 0 1005100 -396.74706 -396.74706 1.4791566e-05 -0.00027498763 0.00014296216 0.00017640016 -396.74706 0 1005200 -396.74706 -396.74706 2.9364755e-06 3.8673752e-06 3.4751615e-06 1.4668898e-06 -396.74706 0 1005298 -396.74706 -396.74706 -1.3380198e-08 -1.6895231e-08 -1.1005879e-08 -1.2239483e-08 -396.74706 0 Loop time of 0.659579 on 1 procs for 643 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 = -396.745109041 -396.747058968 -396.747058968 Force two-norm initial, final = 0.718536 2.28225e-11 Force max component initial, final = 0.599834 1.47504e-11 Final line search alpha, max atom move = 1 1.47504e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55306 | 0.55306 | 0.55306 | 0.0 | 83.85 Neigh | 0.029107 | 0.029107 | 0.029107 | 0.0 | 4.41 Comm | 0.019943 | 0.019943 | 0.019943 | 0.0 | 3.02 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.09 Other | | 0.05676 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005298 -396.68977 -396.68977 246.33174 -191.74603 327.59331 603.14795 -396.68977 0 1005300 -396.68991 -396.68991 -11.54913 29.265527 22.278421 -86.19134 -396.68991 0 1005400 -396.69131 -396.69131 -1.6179768 -7.0527475 1.0493772 1.14944 -396.69131 0 1005500 -396.69131 -396.69131 2.5200185 1.2535667 0.58372219 5.7227666 -396.69131 0 1005600 -396.69131 -396.69131 0.053273209 1.75853 -0.72005008 -0.87866029 -396.69131 0 1005700 -396.69131 -396.69131 0.25074324 0.28478917 0.22119778 0.24624277 -396.69131 0 1005800 -396.69131 -396.69131 0.019729511 0.02081226 -0.022840642 0.061216914 -396.69131 0 1005854 -396.69131 -396.69131 0.044877201 0.03108415 0.075174117 0.028373336 -396.69131 0 Loop time of 0.568931 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.689773624 -396.691311095 -396.691311095 Force two-norm initial, final = 0.63624 7.60659e-05 Force max component initial, final = 0.526529 6.56308e-05 Final line search alpha, max atom move = 1 6.56308e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47804 | 0.47804 | 0.47804 | 0.0 | 84.02 Neigh | 0.024436 | 0.024436 | 0.024436 | 0.0 | 4.30 Comm | 0.016775 | 0.016775 | 0.016775 | 0.0 | 2.95 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.09 Other | | 0.04906 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 51 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 : 1005854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005854 -396.64181 -396.64181 98.809062 -371.19065 231.45218 436.16566 -396.64181 0 1005900 -396.6426 -396.6426 35.845979 20.756465 12.088479 74.692991 -396.6426 0 1006000 -396.64263 -396.64263 0.67615112 -1.2488948 1.9501118 1.3272364 -396.64263 0 1006100 -396.64263 -396.64263 0.93469362 0.63367698 2.0672393 0.10316461 -396.64263 0 1006200 -396.64263 -396.64263 0.074200017 0.050563862 -0.057997174 0.23003336 -396.64263 0 1006300 -396.64263 -396.64263 0.00044196673 -0.00074365135 0.00090922739 0.0011603242 -396.64263 0 1006400 -396.64263 -396.64263 0.00029073796 0.00026078972 0.000359421 0.00025200316 -396.64263 0 1006500 -396.64263 -396.64263 1.6679402e-06 -3.4017568e-06 1.0818744e-05 -2.4131665e-06 -396.64263 0 1006518 -396.64263 -396.64263 5.1572756e-07 1.3380691e-06 -6.2503418e-07 8.3414773e-07 -396.64263 0 Loop time of 0.675208 on 1 procs for 664 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 = -396.641810701 -396.642627755 -396.642627755 Force two-norm initial, final = 0.547071 1.63102e-09 Force max component initial, final = 0.380832 1.16872e-09 Final line search alpha, max atom move = 1 1.16872e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57249 | 0.57249 | 0.57249 | 0.0 | 84.79 Neigh | 0.022593 | 0.022593 | 0.022593 | 0.0 | 3.35 Comm | 0.01968 | 0.01968 | 0.01968 | 0.0 | 2.91 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.09 Other | | 0.05968 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1006518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006518 -396.60445 -396.60445 29.002748 -342.9509 141.15259 288.80656 -396.60445 0 1006600 -396.60481 -396.60481 -0.73888918 -1.0156814 -0.58082303 -0.62016312 -396.60481 0 1006700 -396.60481 -396.60481 -0.078517169 -0.054596129 0.15175076 -0.33270614 -396.60481 0 1006800 -396.60481 -396.60481 -0.0062371648 0.0077908533 -0.015427684 -0.011074664 -396.60481 0 1006900 -396.60481 -396.60481 3.3383928e-06 -1.9244652e-05 1.0751245e-05 1.8508585e-05 -396.60481 0 1007000 -396.60481 -396.60481 -8.5210456e-10 -1.8639775e-08 3.3812768e-08 -1.7729307e-08 -396.60481 0 1007100 -396.60481 -396.60481 -4.2780786e-08 -1.4636494e-08 -6.3879864e-08 -4.9825999e-08 -396.60481 0 1007200 -396.60481 -396.60481 2.0885868e-10 -1.0688584e-09 7.7631494e-10 9.1911953e-10 -396.60481 0 1007240 -396.60481 -396.60481 -2.6512912e-09 -5.8558771e-09 -1.4675677e-09 -6.3042889e-10 -396.60481 0 Loop time of 0.673774 on 1 procs for 722 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 = -396.604445998 -396.60480938 -396.60480938 Force two-norm initial, final = 0.414425 5.59275e-12 Force max component initial, final = 0.29947 5.11476e-12 Final line search alpha, max atom move = 1 5.11476e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57846 | 0.57846 | 0.57846 | 0.0 | 85.85 Neigh | 0.0162 | 0.0162 | 0.0162 | 0.0 | 2.40 Comm | 0.019509 | 0.019509 | 0.019509 | 0.0 | 2.90 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.09 Other | | 0.05886 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1007240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007240 -396.58284 -396.58284 -4.3145078 -199.34358 48.382439 138.01761 -396.58284 0 1007300 -396.58293 -396.58293 4.6813332 9.1228891 2.4541827 2.4669279 -396.58293 0 1007400 -396.58293 -396.58293 1.0845127 1.5092354 1.2281616 0.51614127 -396.58293 0 1007500 -396.58293 -396.58293 -0.0097912678 -0.019497371 -0.016839241 0.006962809 -396.58293 0 1007600 -396.58293 -396.58293 0.00020901186 0.00020656516 0.00020981495 0.00021065548 -396.58293 0 1007700 -396.58293 -396.58293 1.1123399e-10 -2.5585619e-08 -3.0769502e-09 2.8996271e-08 -396.58293 0 1007776 -396.58293 -396.58293 -3.0317484e-10 1.6144521e-08 -5.3866276e-09 -1.1667418e-08 -396.58293 0 Loop time of 0.529974 on 1 procs for 536 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.582842753 -396.582930923 -396.582930923 Force two-norm initial, final = 0.217444 2.00263e-11 Force max component initial, final = 0.174076 1.41e-11 Final line search alpha, max atom move = 1 1.41e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4544 | 0.4544 | 0.4544 | 0.0 | 85.74 Neigh | 0.011838 | 0.011838 | 0.011838 | 0.0 | 2.23 Comm | 0.015332 | 0.015332 | 0.015332 | 0.0 | 2.89 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.10 Other | | 0.0478 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1007776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007776 -396.58004 -396.58004 -34.128259 -20.45392 -49.246798 -32.684059 -396.58004 0 1007800 -396.58006 -396.58006 -9.4678103 -1.3017769 -23.999416 -3.1022379 -396.58006 0 1007900 -396.58006 -396.58006 -0.718455 2.3682655 -4.700167 0.17653645 -396.58006 0 1008000 -396.58006 -396.58006 0.84357899 -0.2753269 2.0471448 0.75891903 -396.58006 0 1008100 -396.58006 -396.58006 0.40840458 0.6558351 0.09516512 0.47421351 -396.58006 0 1008200 -396.58006 -396.58006 0.049485292 0.038470299 0.067478104 0.042507473 -396.58006 0 1008300 -396.58006 -396.58006 3.2197197e-05 8.6054119e-05 -0.00017208007 0.00018261754 -396.58006 0 1008361 -396.58006 -396.58006 -1.5957955e-06 2.9860827e-06 4.0244367e-06 -1.1797906e-05 -396.58006 0 Loop time of 0.594303 on 1 procs for 585 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.580035255 -396.580061934 -396.580061934 Force two-norm initial, final = 0.0570646 2.65487e-08 Force max component initial, final = 0.043005 1.03024e-08 Final line search alpha, max atom move = 1 1.03024e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51923 | 0.51923 | 0.51923 | 0.0 | 87.37 Neigh | 0.0021138 | 0.0021138 | 0.0021138 | 0.0 | 0.36 Comm | 0.01674 | 0.01674 | 0.01674 | 0.0 | 2.82 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.10 Other | | 0.05547 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008361 -396.59573 -396.59573 -73.151633 147.95433 -148.24615 -219.16309 -396.59573 0 1008400 -396.59595 -396.59595 -0.3988902 2.0232685 8.2253412 -11.44528 -396.59595 0 1008500 -396.59596 -396.59596 0.85483821 -0.3341332 -0.75308754 3.6517354 -396.59596 0 1008600 -396.59597 -396.59597 -0.070899725 -0.013262773 -0.47271775 0.27328135 -396.59597 0 1008700 -396.59597 -396.59597 -0.012925372 -0.0086345189 0.026289365 -0.056430961 -396.59597 0 1008725 -396.59597 -396.59597 -0.00042489994 -0.083995785 0.083937607 -0.0012165217 -396.59597 0 Loop time of 0.407979 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 = -396.595730024 -396.595965159 -396.595965159 Force two-norm initial, final = 0.269104 0.000104423 Force max component initial, final = 0.19138 7.33348e-05 Final line search alpha, max atom move = 1 7.33348e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34817 | 0.34817 | 0.34817 | 0.0 | 85.34 Neigh | 0.0093536 | 0.0093536 | 0.0093536 | 0.0 | 2.29 Comm | 0.012036 | 0.012036 | 0.012036 | 0.0 | 2.95 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.09 Other | | 0.03796 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1008725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008725 -396.62701 -396.62701 -135.61759 243.26685 -245.47778 -404.64184 -396.62701 0 1008800 -396.62771 -396.62771 -10.672977 -10.721299 -9.5037745 -11.793857 -396.62771 0 1008900 -396.62771 -396.62771 0.17324658 0.16689047 0.20439654 0.14845273 -396.62771 0 1009000 -396.62771 -396.62771 0.00010434124 7.5725432e-05 -0.0010218527 0.001259151 -396.62771 0 1009100 -396.62771 -396.62771 -6.1474318e-09 -9.3277863e-06 -6.6275442e-06 1.5936888e-05 -396.62771 0 1009200 -396.62771 -396.62771 -3.7351374e-08 -4.267498e-08 4.6426307e-08 -1.1580545e-07 -396.62771 0 1009258 -396.62771 -396.62771 1.6819417e-08 2.1996095e-09 1.6690244e-08 3.1568399e-08 -396.62771 0 Loop time of 0.594053 on 1 procs for 533 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.627007215 -396.627713835 -396.627713835 Force two-norm initial, final = 0.47214 3.15158e-11 Force max component initial, final = 0.353321 2.75668e-11 Final line search alpha, max atom move = 1 2.75668e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49749 | 0.49749 | 0.49749 | 0.0 | 83.74 Neigh | 0.023293 | 0.023293 | 0.023293 | 0.0 | 3.92 Comm | 0.017823 | 0.017823 | 0.017823 | 0.0 | 3.00 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.09 Other | | 0.05482 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1009258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009258 -396.67083 -396.67083 -256.82786 162.08521 -345.58893 -586.97986 -396.67083 0 1009300 -396.67219 -396.67219 -6.6743929 1.6350987 -18.088075 -3.5702029 -396.67219 0 1009400 -396.67229 -396.67229 -2.0900945 -3.5394306 0.43308827 -3.1639412 -396.67229 0 1009500 -396.67229 -396.67229 0.91521733 -0.16889744 1.3028236 1.6117258 -396.67229 0 1009600 -396.67229 -396.67229 0.30295142 0.24373963 0.65207305 0.013041584 -396.67229 0 1009700 -396.67229 -396.67229 -0.0021006879 -0.0015903334 -0.0086442159 0.0039324856 -396.67229 0 1009800 -396.67229 -396.67229 -0.00028271597 -0.00031086275 -0.0002955071 -0.00024177805 -396.67229 0 1009900 -396.67229 -396.67229 -2.6105627e-08 -4.0247181e-08 -2.1082838e-08 -1.6986862e-08 -396.67229 0 1009917 -396.67229 -396.67229 2.624607e-09 -4.2788797e-08 5.7029395e-08 -6.3667764e-09 -396.67229 0 Loop time of 0.672636 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.670832392 -396.672291409 -396.672291409 Force two-norm initial, final = 0.623864 6.76922e-11 Force max component initial, final = 0.512469 4.97842e-11 Final line search alpha, max atom move = 1 4.97842e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55427 | 0.55427 | 0.55427 | 0.0 | 82.40 Neigh | 0.03839 | 0.03839 | 0.03839 | 0.0 | 5.71 Comm | 0.020758 | 0.020758 | 0.020758 | 0.0 | 3.09 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.09 Other | | 0.05847 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009917 -396.726 -396.726 -384.87149 1.0499458 -442.85599 -712.80842 -396.726 0 1010000 -396.72806 -396.72806 -8.7517753 -9.3844285 -21.544852 4.6739545 -396.72806 0 1010100 -396.7281 -396.7281 -0.11818618 -0.14284716 -0.076672023 -0.13503934 -396.7281 0 1010200 -396.7281 -396.7281 0.064044243 0.089732915 0.10250845 -0.00010863962 -396.7281 0 1010300 -396.7281 -396.7281 0.014989052 0.011507313 -0.0058488307 0.039308673 -396.7281 0 1010400 -396.7281 -396.7281 8.2002156e-05 0.00011360149 8.2112001e-05 5.0292976e-05 -396.7281 0 1010409 -396.7281 -396.7281 -1.1422877e-05 -8.5921777e-05 -6.3402948e-05 0.0001150561 -396.7281 0 Loop time of 0.497314 on 1 procs for 492 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 = -396.725998708 -396.728102359 -396.728102359 Force two-norm initial, final = 0.749223 1.41107e-07 Force max component initial, final = 0.622191 1.00428e-07 Final line search alpha, max atom move = 1 1.00428e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40301 | 0.40301 | 0.40301 | 0.0 | 81.04 Neigh | 0.03555 | 0.03555 | 0.03555 | 0.0 | 7.15 Comm | 0.015758 | 0.015758 | 0.015758 | 0.0 | 3.17 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.09 Other | | 0.04244 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010409 -396.78611 -396.78611 -313.84499 92.40868 -511.2912 -522.65246 -396.78611 0 1010500 -396.78714 -396.78714 4.0468524 4.8910287 7.202685 0.046843457 -396.78714 0 1010600 -396.78714 -396.78714 1.5677434 2.8310732 2.2211696 -0.34901274 -396.78714 0 1010700 -396.78715 -396.78715 1.9307886 3.397427 2.8309096 -0.43597081 -396.78715 0 1010800 -396.78715 -396.78715 -1.4825199 -3.9387181 1.9891227 -2.4979643 -396.78715 0 1010900 -396.78715 -396.78715 -0.56425763 -0.90908596 -0.04930154 -0.73438539 -396.78715 0 1011000 -396.78715 -396.78715 -0.041095317 -0.061709809 -0.075844189 0.014268046 -396.78715 0 1011100 -396.78715 -396.78715 -0.001372591 -0.002311982 -0.0005069252 -0.0012988659 -396.78715 0 1011200 -396.78715 -396.78715 -1.8123293e-07 -2.8000097e-07 -6.8901224e-08 -1.9479661e-07 -396.78715 0 1011229 -396.78715 -396.78715 -5.4517046e-09 -8.5951969e-09 -2.5339941e-09 -5.2259228e-09 -396.78715 0 Loop time of 0.778604 on 1 procs for 820 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 = -396.786114395 -396.787150133 -396.787150133 Force two-norm initial, final = 0.652942 1.71373e-11 Force max component initial, final = 0.456074 7.49727e-12 Final line search alpha, max atom move = 1 7.49727e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65754 | 0.65754 | 0.65754 | 0.0 | 84.45 Neigh | 0.028256 | 0.028256 | 0.028256 | 0.0 | 3.63 Comm | 0.023442 | 0.023442 | 0.023442 | 0.0 | 3.01 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.10 Other | | 0.06846 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 63 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011229 -396.83269 -396.83269 -138.57271 329.3959 -528.16207 -216.95196 -396.83269 0 1011300 -396.83293 -396.83293 0.75253168 1.4152018 -2.5976191 3.4400123 -396.83293 0 1011400 -396.83293 -396.83293 -3.0430558 -3.4435505 -3.1023255 -2.5832913 -396.83293 0 1011500 -396.83293 -396.83293 -0.49785987 0.036690921 -1.14987 -0.38040054 -396.83293 0 1011600 -396.83293 -396.83293 -0.41047837 -0.10505614 -0.73259704 -0.39378193 -396.83293 0 1011700 -396.83293 -396.83293 -0.012012457 -0.017100509 -0.052235302 0.033298442 -396.83293 0 1011738 -396.83293 -396.83293 -0.017784701 -0.0011064234 -0.018973971 -0.033273709 -396.83293 0 Loop time of 0.513924 on 1 procs for 509 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.832687057 -396.832930564 -396.832930564 Force two-norm initial, final = 0.576165 3.34851e-05 Force max component initial, final = 0.460785 2.90283e-05 Final line search alpha, max atom move = 1 2.90283e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43933 | 0.43933 | 0.43933 | 0.0 | 85.49 Neigh | 0.011276 | 0.011276 | 0.011276 | 0.0 | 2.19 Comm | 0.015279 | 0.015279 | 0.015279 | 0.0 | 2.97 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.09 Other | | 0.04745 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1011738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011738 -396.85542 -396.85542 -41.146895 463.52001 -503.55677 -83.403924 -396.85542 0 1011800 -396.85559 -396.85559 0.51090412 2.3695804 0.63199922 -1.4688673 -396.85559 0 1011900 -396.85559 -396.85559 -0.050337897 -0.23607384 -0.021884694 0.10694485 -396.85559 0 1012000 -396.85559 -396.85559 -0.00025686892 0.00089786533 0.0015179963 -0.0031864684 -396.85559 0 1012100 -396.85559 -396.85559 -4.9888897e-08 1.4447294e-05 3.8364597e-05 -5.2961558e-05 -396.85559 0 1012187 -396.85559 -396.85559 -1.2502173e-08 -1.907485e-08 -9.0720665e-09 -9.3596025e-09 -396.85559 0 Loop time of 0.400676 on 1 procs for 449 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.855415717 -396.85559317 -396.85559317 Force two-norm initial, final = 0.601563 3.41137e-11 Force max component initial, final = 0.439279 1.66332e-11 Final line search alpha, max atom move = 1 1.66332e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3479 | 0.3479 | 0.3479 | 0.0 | 86.83 Neigh | 0.0040452 | 0.0040452 | 0.0040452 | 0.0 | 1.01 Comm | 0.011626 | 0.011626 | 0.011626 | 0.0 | 2.90 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.10 Other | | 0.03663 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012187 -396.85237 -396.85237 35.298809 547.59001 -448.89385 7.2002723 -396.85237 0 1012200 -396.85255 -396.85255 -0.67039811 1.5948439 -0.5358823 -3.0701559 -396.85255 0 1012300 -396.85255 -396.85255 -0.94718281 1.3378972 -4.1162518 -0.063193806 -396.85255 0 1012400 -396.85255 -396.85255 0.27432675 0.44221071 0.1916472 0.18912233 -396.85255 0 1012500 -396.85255 -396.85255 0.12520343 0.22174591 0.10807348 0.045790888 -396.85255 0 1012600 -396.85255 -396.85255 0.24083561 0.13951148 0.35143715 0.23155818 -396.85255 0 1012700 -396.85255 -396.85255 0.0034608516 0.0065852097 5.7336136e-05 0.0037400089 -396.85255 0 1012800 -396.85255 -396.85255 3.233543e-05 -0.00018959261 0.00013024556 0.00015635334 -396.85255 0 1012900 -396.85255 -396.85255 2.822666e-06 1.8151992e-05 -1.8882972e-05 9.1989782e-06 -396.85255 0 1013000 -396.85255 -396.85255 1.771019e-08 1.5691048e-08 2.0843558e-08 1.6595964e-08 -396.85255 0 1013089 -396.85255 -396.85255 3.1716512e-09 4.8913302e-09 3.8366184e-09 7.8700509e-10 -396.85255 0 Loop time of 0.812371 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.852371931 -396.852550601 -396.852550601 Force two-norm initial, final = 0.617747 5.69939e-12 Force max component initial, final = 0.477679 4.26521e-12 Final line search alpha, max atom move = 1 4.26521e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71042 | 0.71042 | 0.71042 | 0.0 | 87.45 Neigh | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.10 Comm | 0.023795 | 0.023795 | 0.023795 | 0.0 | 2.93 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.10 Other | | 0.07635 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1013089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013089 -396.82337 -396.82337 120.96074 591.26933 -376.91693 148.52982 -396.82337 0 1013100 -396.82357 -396.82357 31.604903 72.430493 14.042311 8.3419048 -396.82357 0 1013200 -396.82359 -396.82359 1.1367334 1.5981354 1.0140045 0.79806032 -396.82359 0 1013300 -396.82359 -396.82359 0.20774355 -0.21057955 0.45560201 0.37820819 -396.82359 0 1013400 -396.82359 -396.82359 0.012257704 0.024516143 0.0034353354 0.0088216327 -396.82359 0 1013500 -396.82359 -396.82359 2.6694281e-06 1.9932526e-06 -1.2761044e-06 7.2911361e-06 -396.82359 0 1013600 -396.82359 -396.82359 -2.0418607e-08 -8.0978742e-09 -1.4027763e-07 8.7119678e-08 -396.82359 0 1013609 -396.82359 -396.82359 9.3404266e-09 -1.2222255e-08 -1.3904312e-08 5.4147847e-08 -396.82359 0 Loop time of 0.46621 on 1 procs for 520 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 = -396.823365985 -396.823594739 -396.823594739 Force two-norm initial, final = 0.625701 5.06176e-11 Force max component initial, final = 0.515794 4.7238e-11 Final line search alpha, max atom move = 1 4.7238e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40319 | 0.40319 | 0.40319 | 0.0 | 86.48 Neigh | 0.0056796 | 0.0056796 | 0.0056796 | 0.0 | 1.22 Comm | 0.013782 | 0.013782 | 0.013782 | 0.0 | 2.96 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.11 Other | | 0.04293 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1013609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013609 -396.76815 -396.76815 203.99596 559.30073 -298.88303 351.57018 -396.76815 0 1013700 -396.76873 -396.76873 2.4363434 5.3014919 0.83928267 1.1682557 -396.76873 0 1013800 -396.76873 -396.76873 1.5765928 -0.16229812 3.6452455 1.246831 -396.76873 0 1013900 -396.76873 -396.76873 0.95865907 1.6784062 1.2835384 -0.085967404 -396.76873 0 1014000 -396.76873 -396.76873 -0.018286069 0.059946749 0.029187526 -0.14399248 -396.76873 0 1014029 -396.76873 -396.76873 -0.029385313 0.011887614 -0.066682797 -0.033360755 -396.76873 0 Loop time of 0.434876 on 1 procs for 420 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 = -396.76815494 -396.768729379 -396.768729379 Force two-norm initial, final = 0.636402 7.23007e-05 Force max component initial, final = 0.487948 5.82029e-05 Final line search alpha, max atom move = 1 5.82029e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36109 | 0.36109 | 0.36109 | 0.0 | 83.03 Neigh | 0.019609 | 0.019609 | 0.019609 | 0.0 | 4.51 Comm | 0.013443 | 0.013443 | 0.013443 | 0.0 | 3.09 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.13 Other | | 0.04008 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014029 -396.68734 -396.68734 245.11502 423.37027 -239.06632 551.04111 -396.68734 0 1014100 -396.6886 -396.6886 -18.77491 -30.060978 -24.833626 -1.4301272 -396.6886 0 1014200 -396.68862 -396.68862 0.80378631 0.66075314 1.2700822 0.48052357 -396.68862 0 1014300 -396.68862 -396.68862 0.6953682 0.87403977 0.62872586 0.58333898 -396.68862 0 1014400 -396.68862 -396.68862 0.018806565 0.12704482 -0.17782534 0.10720022 -396.68862 0 1014500 -396.68862 -396.68862 0.0047757032 0.017950831 0.009055576 -0.012679298 -396.68862 0 1014600 -396.68862 -396.68862 0.00015607237 -2.1646031e-05 0.00031210578 0.00017775736 -396.68862 0 1014700 -396.68862 -396.68862 2.4986724e-08 6.8912739e-08 -1.4517174e-08 2.0564608e-08 -396.68862 0 1014800 -396.68862 -396.68862 4.186189e-09 1.2375658e-08 -2.1144179e-09 2.297327e-09 -396.68862 0 1014893 -396.68862 -396.68862 -1.1050376e-08 -1.2980763e-08 -1.7508421e-08 -2.661943e-09 -396.68862 0 Loop time of 0.87478 on 1 procs for 864 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 = -396.687338109 -396.688624837 -396.688624837 Force two-norm initial, final = 0.652374 1.93567e-11 Force max component initial, final = 0.480816 1.52839e-11 Final line search alpha, max atom move = 1 1.52839e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73668 | 0.73668 | 0.73668 | 0.0 | 84.21 Neigh | 0.027958 | 0.027958 | 0.027958 | 0.0 | 3.20 Comm | 0.026856 | 0.026856 | 0.026856 | 0.0 | 3.07 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.10 Other | | 0.08225 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 60 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 : 1014893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014893 -396.58203 -396.58203 196.33941 183.93436 -231.34042 636.42429 -396.58203 0 1014900 -396.58309 -396.58309 12.14012 -9.1719929 0.59125035 45.001103 -396.58309 0 1015000 -396.5837 -396.5837 -1.4147264 -3.5135841 -0.95358205 0.22298678 -396.5837 0 1015100 -396.5837 -396.5837 -0.034169442 0.10925501 -0.66619696 0.45443362 -396.5837 0 1015200 -396.5837 -396.5837 0.00019153314 0.0059914939 -0.0036502502 -0.0017666443 -396.5837 0 1015300 -396.5837 -396.5837 -2.9095164e-08 -2.1311849e-06 -1.6242802e-06 3.6681797e-06 -396.5837 0 1015400 -396.5837 -396.5837 -5.6740954e-09 3.9050311e-09 -1.0819973e-08 -1.0107344e-08 -396.5837 0 1015402 -396.5837 -396.5837 -5.4352665e-10 -1.0354356e-10 -1.2878737e-09 -2.3916269e-10 -396.5837 0 Loop time of 0.505283 on 1 procs for 509 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 = -396.58202969 -396.583698279 -396.583698279 Force two-norm initial, final = 0.628611 1.77412e-12 Force max component initial, final = 0.555427 1.12437e-12 Final line search alpha, max atom move = 1 1.12437e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42226 | 0.42226 | 0.42226 | 0.0 | 83.57 Neigh | 0.019774 | 0.019774 | 0.019774 | 0.0 | 3.91 Comm | 0.015578 | 0.015578 | 0.015578 | 0.0 | 3.08 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.10 Other | | 0.04704 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1015402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015402 -396.45355 -396.45355 153.99316 -43.139521 -204.71231 709.8313 -396.45355 0 1015500 -396.45591 -396.45591 27.802837 17.884483 33.941692 31.582336 -396.45591 0 1015600 -396.45592 -396.45592 -1.2936454 -3.627851 0.67378321 -0.92686829 -396.45592 0 1015700 -396.45592 -396.45592 -0.98801787 -2.0648062 0.20878418 -1.1080316 -396.45592 0 1015800 -396.45592 -396.45592 0.20071226 0.40401758 -0.48119397 0.67931317 -396.45592 0 1015900 -396.45592 -396.45592 0.061859626 -0.0056867154 0.11790689 0.073358703 -396.45592 0 1015923 -396.45592 -396.45592 -0.017580201 -0.05652392 0.0079553166 -0.0041720007 -396.45592 0 Loop time of 0.514988 on 1 procs for 521 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 = -396.453554697 -396.455921247 -396.455921247 Force two-norm initial, final = 0.667335 6.06734e-05 Force max component initial, final = 0.619597 4.93523e-05 Final line search alpha, max atom move = 1 4.93523e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4247 | 0.4247 | 0.4247 | 0.0 | 82.47 Neigh | 0.026726 | 0.026726 | 0.026726 | 0.0 | 5.19 Comm | 0.016171 | 0.016171 | 0.016171 | 0.0 | 3.14 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.10 Other | | 0.04677 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015923 -396.30931 -396.30931 162.55577 -208.53315 -151.32223 847.52269 -396.30931 0 1016000 -396.31337 -396.31337 -18.101819 -3.4211389 -22.775919 -28.108398 -396.31337 0 1016100 -396.31348 -396.31348 -10.548423 -2.7867143 -12.74545 -16.113105 -396.31348 0 1016200 -396.31353 -396.31353 -10.251699 -3.268836 -9.2457826 -18.240478 -396.31353 0 1016300 -396.31357 -396.31357 -0.057227703 -0.95734579 0.075174233 0.71048845 -396.31357 0 1016400 -396.31358 -396.31358 0.085095238 0.14674955 0.046374144 0.062162015 -396.31358 0 1016500 -396.31358 -396.31358 -0.0071043059 -0.024829568 0.0080182045 -0.0045015537 -396.31358 0 1016600 -396.31358 -396.31358 -0.0006400298 -0.00053053167 -0.00055498939 -0.00083456833 -396.31358 0 1016689 -396.31358 -396.31358 2.020202e-07 2.0409019e-07 1.9152708e-07 2.1044334e-07 -396.31358 0 Loop time of 0.840736 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.309311472 -396.313580567 -396.313580567 Force two-norm initial, final = 0.803509 3.49452e-10 Force max component initial, final = 0.739913 1.83676e-10 Final line search alpha, max atom move = 1 1.83676e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63666 | 0.63666 | 0.63666 | 0.0 | 75.73 Neigh | 0.10262 | 0.10262 | 0.10262 | 0.0 | 12.21 Comm | 0.028983 | 0.028983 | 0.028983 | 0.0 | 3.45 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.09 Other | | 0.07159 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 226 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016689 -396.16154 -396.16154 137.98712 -330.50909 -124.28967 868.76011 -396.16154 0 1016700 -396.16559 -396.16559 -2.1491245 -20.130096 -12.40293 26.085652 -396.16559 0 1016800 -396.16659 -396.16659 -2.7630249 27.719719 -33.43052 -2.5782733 -396.16659 0 1016900 -396.16661 -396.16661 -1.4879295 3.8041132 -3.033577 -5.2343246 -396.16661 0 1017000 -396.16661 -396.16661 2.452321 3.9483025 1.4339356 1.974725 -396.16661 0 1017100 -396.16661 -396.16661 0.022051903 0.01146943 0.017283179 0.037403098 -396.16661 0 1017200 -396.16661 -396.16661 2.5784176e-05 -0.00036091605 -0.0002319549 0.00067022348 -396.16661 0 1017300 -396.16661 -396.16661 3.2514508e-05 1.3606046e-05 1.3366998e-05 7.0570481e-05 -396.16661 0 1017400 -396.16661 -396.16661 -6.428405e-09 -2.0467005e-07 2.9097991e-07 -1.0559508e-07 -396.16661 0 1017500 -396.16661 -396.16661 -1.8015928e-09 -6.182581e-09 4.1198559e-09 -3.3420535e-09 -396.16661 0 1017545 -396.16661 -396.16661 1.1262583e-08 2.4359801e-08 7.6339387e-09 1.7940099e-09 -396.16661 0 Loop time of 0.857238 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.161535906 -396.166608624 -396.166608624 Force two-norm initial, final = 0.852696 2.44972e-11 Force max component initial, final = 0.758645 2.12845e-11 Final line search alpha, max atom move = 1 2.12845e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7075 | 0.7075 | 0.7075 | 0.0 | 82.53 Neigh | 0.042794 | 0.042794 | 0.042794 | 0.0 | 4.99 Comm | 0.026926 | 0.026926 | 0.026926 | 0.0 | 3.14 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.10 Other | | 0.07899 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017545 -396.01573 -396.01573 100.92539 -368.72617 -101.06742 772.56978 -396.01573 0 1017600 -396.02009 -396.02009 -0.80709701 -17.121418 -8.2598096 22.959936 -396.02009 0 1017700 -396.02017 -396.02017 3.1824728 0.13929309 -2.8291022 12.237227 -396.02017 0 1017800 -396.02018 -396.02018 0.26296783 -0.13036576 0.73709736 0.18217189 -396.02018 0 1017900 -396.02018 -396.02018 -0.58917097 -0.0052949277 -0.58798948 -1.1742285 -396.02018 0 1018000 -396.02018 -396.02018 0.015568553 0.017642517 0.016703613 0.012359531 -396.02018 0 1018100 -396.02018 -396.02018 5.4155643e-06 -1.842734e-05 3.4660064e-05 1.3969707e-08 -396.02018 0 1018200 -396.02018 -396.02018 2.5848391e-08 2.9342787e-07 -1.7674349e-07 -3.9139205e-08 -396.02018 0 1018300 -396.02018 -396.02018 4.5310053e-08 3.8190391e-08 1.4706219e-07 -4.9322426e-08 -396.02018 0 1018380 -396.02018 -396.02018 1.1055493e-08 2.2909814e-08 7.4325449e-09 2.8241187e-09 -396.02018 0 Loop time of 0.756234 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 = -396.015733793 -396.02018101 -396.02018101 Force two-norm initial, final = 0.785488 2.2722e-11 Force max component initial, final = 0.674826 2.00225e-11 Final line search alpha, max atom move = 1 2.00225e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.617 | 0.617 | 0.617 | 0.0 | 81.59 Neigh | 0.047122 | 0.047122 | 0.047122 | 0.0 | 6.23 Comm | 0.024195 | 0.024195 | 0.024195 | 0.0 | 3.20 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.09 Other | | 0.06704 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018380 -396.05048 -396.05048 -55.174233 -49.308418 71.424847 -187.63913 -396.05048 0 1018400 -396.05066 -396.05066 1.2704892 -15.237103 6.3601759 12.688395 -396.05066 0 1018500 -396.05068 -396.05068 0.1323834 -0.57178798 0.56930137 0.39963679 -396.05068 0 1018600 -396.05068 -396.05068 -0.012989068 -0.018840193 -0.011638764 -0.0084882458 -396.05068 0 1018623 -396.05068 -396.05068 0.0013624646 0.00018929859 -0.00093465972 0.004832755 -396.05068 0 Loop time of 0.224684 on 1 procs for 243 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 = -396.050477896 -396.050679239 -396.050679239 Force two-norm initial, final = 0.186286 6.87248e-06 Force max component initial, final = 0.16394 4.2225e-06 Final line search alpha, max atom move = 1 4.2225e-06 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18416 | 0.18416 | 0.18416 | 0.0 | 81.96 Neigh | 0.01312 | 0.01312 | 0.01312 | 0.0 | 5.84 Comm | 0.0071414 | 0.0071414 | 0.0071414 | 0.0 | 3.18 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.11 Other | | 0.01997 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1018623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018623 -395.9085 -395.9085 87.02166 -357.02957 -65.5826 683.67715 -395.9085 0 1018700 -395.91213 -395.91213 -26.461147 -4.580855 -61.029967 -13.772618 -395.91213 0 1018800 -395.91214 -395.91214 -0.18710673 -1.1910995 1.3611428 -0.73136351 -395.91214 0 1018900 -395.91214 -395.91214 -0.36304589 -0.84348073 -0.086990262 -0.15866669 -395.91214 0 1019000 -395.91214 -395.91214 -0.021627429 -0.15804999 0.046558648 0.04660905 -395.91214 0 1019100 -395.91214 -395.91214 -0.00029071355 -0.00056171586 0.00059555449 -0.00090597928 -395.91214 0 1019200 -395.91214 -395.91214 7.1299738e-05 0.00010204898 1.9576772e-05 9.2273466e-05 -395.91214 0 1019300 -395.91214 -395.91214 -4.003636e-07 5.7971457e-06 8.7978005e-07 -7.8780165e-06 -395.91214 0 1019304 -395.91214 -395.91214 9.3164581e-07 -2.390998e-06 5.6031251e-07 4.6256229e-06 -395.91214 0 Loop time of 0.635003 on 1 procs for 681 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 = -395.908499862 -395.91214293 -395.91214293 Force two-norm initial, final = 0.706601 4.58412e-09 Force max component initial, final = 0.597286 4.04034e-09 Final line search alpha, max atom move = 1 4.04034e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53351 | 0.53351 | 0.53351 | 0.0 | 84.02 Neigh | 0.022177 | 0.022177 | 0.022177 | 0.0 | 3.49 Comm | 0.019687 | 0.019687 | 0.019687 | 0.0 | 3.10 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.10 Other | | 0.05883 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019304 -395.78049 -395.78049 100.97526 -301.24855 -20.972705 625.14702 -395.78049 0 1019400 -395.78368 -395.78368 -4.1134381 -15.007371 3.5162283 -0.84917141 -395.78368 0 1019500 -395.78371 -395.78371 2.7609905 1.0676675 2.1398616 5.0754422 -395.78371 0 1019600 -395.78371 -395.78371 1.5283893 0.82258684 1.128965 2.6336162 -395.78371 0 1019700 -395.78371 -395.78371 0.036196817 0.039846099 0.024884677 0.043859674 -395.78371 0 1019800 -395.78371 -395.78371 -5.2529643e-05 0.00032781932 -0.0011080847 0.00062267648 -395.78371 0 1019900 -395.78371 -395.78371 -4.5793827e-06 -1.4538546e-06 -4.256774e-06 -8.0275195e-06 -395.78371 0 1020000 -395.78371 -395.78371 3.4821781e-08 1.6710064e-07 4.6852109e-07 -5.3115638e-07 -395.78371 0 1020009 -395.78371 -395.78371 -1.1751825e-08 -2.6031312e-08 1.3221765e-09 -1.0546339e-08 -395.78371 0 Loop time of 0.670909 on 1 procs for 705 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 = -395.780490677 -395.783713633 -395.783713633 Force two-norm initial, final = 0.635585 8.52779e-11 Force max component initial, final = 0.546275 2.2758e-11 Final line search alpha, max atom move = 1 2.2758e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54923 | 0.54923 | 0.54923 | 0.0 | 81.86 Neigh | 0.039983 | 0.039983 | 0.039983 | 0.0 | 5.96 Comm | 0.021383 | 0.021383 | 0.021383 | 0.0 | 3.19 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.10 Other | | 0.05951 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020009 -395.66869 -395.66869 115.40848 -246.89471 14.166116 578.95403 -395.66869 0 1020100 -395.67143 -395.67143 -4.1165777 -3.9954761 -10.366898 2.012641 -395.67143 0 1020200 -395.67145 -395.67145 -2.5208911 -1.2814234 -3.0833432 -3.1979066 -395.67145 0 1020300 -395.67146 -395.67146 -1.6923473 -2.4513878 -1.437464 -1.18819 -395.67146 0 1020400 -395.67146 -395.67146 -0.04092143 -0.061507554 -0.025953444 -0.035303291 -395.67146 0 1020500 -395.67146 -395.67146 0.003366492 0.0014424743 0.0054382241 0.0032187776 -395.67146 0 1020575 -395.67146 -395.67146 -7.2484515e-05 -0.00015243656 2.0195152e-05 -8.5212136e-05 -395.67146 0 Loop time of 0.570141 on 1 procs for 566 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.66868989 -395.671455584 -395.671455584 Force two-norm initial, final = 0.575761 1.54122e-07 Force max component initial, final = 0.506039 1.333e-07 Final line search alpha, max atom move = 1 1.333e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46848 | 0.46848 | 0.46848 | 0.0 | 82.17 Neigh | 0.031998 | 0.031998 | 0.031998 | 0.0 | 5.61 Comm | 0.017859 | 0.017859 | 0.017859 | 0.0 | 3.13 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.10 Other | | 0.05115 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020575 -395.57801 -395.57801 110.39693 -231.33532 38.408199 524.11791 -395.57801 0 1020600 -395.57995 -395.57995 -12.258269 -26.701582 -29.570601 19.497375 -395.57995 0 1020700 -395.58015 -395.58015 -1.4900109 5.2587473 -7.5611464 -2.1676337 -395.58015 0 1020800 -395.58016 -395.58016 -2.3531306 -5.5674149 -3.1620102 1.6700334 -395.58016 0 1020900 -395.58016 -395.58016 1.7002669 2.0057007 -0.49735441 3.5924543 -395.58016 0 1021000 -395.58016 -395.58016 -0.54173124 -0.19772278 -0.82478808 -0.60268287 -395.58016 0 1021100 -395.58016 -395.58016 -0.139754 -0.19946234 0.019287697 -0.23908737 -395.58016 0 1021198 -395.58016 -395.58016 -0.071435562 -0.13591743 -0.04839639 -0.029992863 -395.58016 0 Loop time of 0.623751 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 = energy tolerance Energy initial, next-to-last, final = -395.578012234 -395.58016222 -395.58016222 Force two-norm initial, final = 0.521567 0.000138473 Force max component initial, final = 0.458237 0.000118885 Final line search alpha, max atom move = 1 0.000118885 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51117 | 0.51117 | 0.51117 | 0.0 | 81.95 Neigh | 0.036909 | 0.036909 | 0.036909 | 0.0 | 5.92 Comm | 0.019686 | 0.019686 | 0.019686 | 0.0 | 3.16 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.09 Other | | 0.05529 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021198 -395.51024 -395.51024 50.816104 -319.05317 48.528858 422.97262 -395.51024 0 1021200 -395.51033 -395.51033 52.635778 76.387739 78.957873 2.5617228 -395.51033 0 1021300 -395.5115 -395.5115 10.186498 21.128935 4.9802642 4.4502951 -395.5115 0 1021400 -395.51152 -395.51152 -0.38263997 -0.90760349 0.30384962 -0.54416604 -395.51152 0 1021500 -395.51152 -395.51152 -0.34341598 -0.873922 0.46859275 -0.62491869 -395.51152 0 1021600 -395.51152 -395.51152 -0.035073498 -0.048935113 -0.042666418 -0.013618964 -395.51152 0 1021652 -395.51152 -395.51152 -0.017171279 -0.021702996 -0.01583093 -0.01397991 -395.51152 0 Loop time of 0.4627 on 1 procs for 454 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.510237313 -395.511519225 -395.511519225 Force two-norm initial, final = 0.476187 2.71479e-05 Force max component initial, final = 0.369907 1.8988e-05 Final line search alpha, max atom move = 1 1.8988e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37679 | 0.37679 | 0.37679 | 0.0 | 81.43 Neigh | 0.030375 | 0.030375 | 0.030375 | 0.0 | 6.56 Comm | 0.014671 | 0.014671 | 0.014671 | 0.0 | 3.17 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.10 Other | | 0.04029 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021652 -395.46384 -395.46384 -15.722645 -381.53897 39.784597 294.58644 -395.46384 0 1021700 -395.46439 -395.46439 1.1776385 -2.388948 -0.15513859 6.077002 -395.46439 0 1021800 -395.46441 -395.46441 0.058013538 -0.3272765 0.139589 0.36172811 -395.46441 0 1021900 -395.46441 -395.46441 -0.53334427 -0.92069683 -0.42448176 -0.25485422 -395.46441 0 1022000 -395.46441 -395.46441 0.00023694129 -0.003512416 -0.00021889456 0.0044421344 -395.46441 0 1022100 -395.46441 -395.46441 4.2068229e-05 -1.7272209e-05 9.4403656e-06 0.00013403653 -395.46441 0 1022200 -395.46441 -395.46441 -9.9763163e-09 -3.0560785e-09 -1.1465435e-08 -1.5407435e-08 -395.46441 0 1022239 -395.46441 -395.46441 -1.2012752e-09 -2.885361e-09 -1.2714003e-09 5.529359e-10 -395.46441 0 Loop time of 0.592233 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 = -395.463843413 -395.464405637 -395.464405637 Force two-norm initial, final = 0.42723 3.55769e-12 Force max component initial, final = 0.333736 2.52471e-12 Final line search alpha, max atom move = 1 2.52471e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49738 | 0.49738 | 0.49738 | 0.0 | 83.98 Neigh | 0.023001 | 0.023001 | 0.023001 | 0.0 | 3.88 Comm | 0.017995 | 0.017995 | 0.017995 | 0.0 | 3.04 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.09 Other | | 0.05319 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022239 -395.43874 -395.43874 -17.283818 -248.53949 17.099019 179.58902 -395.43874 0 1022300 -395.43891 -395.43891 -2.1275883 -0.85159654 8.2266122 -13.757781 -395.43891 0 1022400 -395.43892 -395.43892 0.26716498 -0.92330021 2.3287559 -0.60396079 -395.43892 0 1022500 -395.43892 -395.43892 0.18115087 0.16262993 0.23124722 0.14957547 -395.43892 0 1022600 -395.43892 -395.43892 0.1513561 0.14670449 0.15436381 0.15300001 -395.43892 0 1022700 -395.43892 -395.43892 0.00038552378 0.0016643293 -0.0049536545 0.0044458965 -395.43892 0 1022800 -395.43892 -395.43892 0.0001333886 5.3208101e-05 0.00023011355 0.00011684415 -395.43892 0 1022900 -395.43892 -395.43892 3.0902121e-07 2.0441152e-06 2.6878407e-06 -3.8048923e-06 -395.43892 0 1022981 -395.43892 -395.43892 1.6978551e-08 4.4803496e-07 2.8367573e-07 -6.8077503e-07 -395.43892 0 Loop time of 0.749076 on 1 procs for 742 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 = -395.438740242 -395.438924857 -395.438924857 Force two-norm initial, final = 0.270354 8.49255e-10 Force max component initial, final = 0.217421 5.95477e-10 Final line search alpha, max atom move = 1 5.95477e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64226 | 0.64226 | 0.64226 | 0.0 | 85.74 Neigh | 0.015768 | 0.015768 | 0.015768 | 0.0 | 2.11 Comm | 0.021843 | 0.021843 | 0.021843 | 0.0 | 2.92 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.10 Other | | 0.06832 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 32 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 : 1022981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022981 -395.43606 -395.43606 17.37101 -15.432379 5.8865599 61.658851 -395.43606 0 1023000 -395.43607 -395.43607 10.422315 24.475564 1.4218431 5.3695373 -395.43607 0 1023100 -395.43608 -395.43608 0.31148593 -0.3582449 2.277936 -0.98523329 -395.43608 0 1023200 -395.43608 -395.43608 1.0876981 2.4391082 0.30406306 0.51992287 -395.43608 0 1023300 -395.43608 -395.43608 -0.38161337 -0.40625108 -0.77567326 0.037084238 -395.43608 0 1023400 -395.43608 -395.43608 0.37121865 0.28689 0.66533974 0.16142621 -395.43608 0 1023500 -395.43608 -395.43608 0.050931121 -0.024118551 0.02141596 0.15549595 -395.43608 0 1023600 -395.43608 -395.43608 0.0081745015 0.011754783 0.0039521967 0.0088165242 -395.43608 0 1023700 -395.43608 -395.43608 0.00099158774 -0.0036329087 -0.0024888668 0.0090965387 -395.43608 0 1023800 -395.43608 -395.43608 -4.605618e-05 -5.6439153e-05 -3.8715542e-05 -4.3013847e-05 -395.43608 0 1023900 -395.43608 -395.43608 2.109972e-09 1.1500108e-08 8.7297171e-09 -1.3899909e-08 -395.43608 0 1024000 -395.43608 -395.43608 9.6837106e-10 -2.9602574e-10 1.8302371e-09 1.3709018e-09 -395.43608 0 1024021 -395.43608 -395.43608 1.3140901e-08 8.4933055e-09 1.9886586e-08 1.1042812e-08 -395.43608 0 Loop time of 0.991432 on 1 procs for 1040 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 = -395.436056423 -395.4360808 -395.4360808 Force two-norm initial, final = 0.0567331 2.12782e-11 Force max component initial, final = 0.0539415 1.7398e-11 Final line search alpha, max atom move = 1 1.7398e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86627 | 0.86627 | 0.86627 | 0.0 | 87.38 Neigh | 0.0043511 | 0.0043511 | 0.0043511 | 0.0 | 0.44 Comm | 0.027998 | 0.027998 | 0.027998 | 0.0 | 2.82 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.10 Other | | 0.09161 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024021 -395.45614 -395.45614 46.901132 217.44501 -0.39085735 -76.350753 -395.45614 0 1024100 -395.45621 -395.45621 -2.5255009 -2.2509224 -2.7577082 -2.5678721 -395.45621 0 1024200 -395.45622 -395.45622 -0.70680489 0.24517872 -1.0588204 -1.306773 -395.45622 0 1024300 -395.45622 -395.45622 -0.20259496 -0.37060312 -0.16323507 -0.073946693 -395.45622 0 1024400 -395.45622 -395.45622 -0.0050070519 -0.11878699 0.087094702 0.01667113 -395.45622 0 1024500 -395.45622 -395.45622 -0.00020217563 -0.0051322456 0.0023770118 0.0021487069 -395.45622 0 1024548 -395.45622 -395.45622 -0.00019301759 -0.00055325126 0.00028064802 -0.00030644953 -395.45622 0 Loop time of 0.512813 on 1 procs for 527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.456143168 -395.456217545 -395.456217545 Force two-norm initial, final = 0.202657 6.09397e-07 Force max component initial, final = 0.190235 4.83958e-07 Final line search alpha, max atom move = 1 4.83958e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43559 | 0.43559 | 0.43559 | 0.0 | 84.94 Neigh | 0.016465 | 0.016465 | 0.016465 | 0.0 | 3.21 Comm | 0.015084 | 0.015084 | 0.015084 | 0.0 | 2.94 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.09 Other | | 0.04512 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1024548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024548 -395.49858 -395.49858 28.910576 355.82087 -17.88107 -251.20807 -395.49858 0 1024600 -395.499 -395.499 -14.714346 -11.116768 -7.9011899 -25.12508 -395.499 0 1024700 -395.49902 -395.49902 -1.900284 -1.5138628 1.3232798 -5.5102688 -395.49902 0 1024800 -395.49902 -395.49902 -0.21930559 0.28261403 -0.26563781 -0.67489298 -395.49902 0 1024900 -395.49902 -395.49902 -0.26069324 -0.38396607 -0.21932166 -0.17879201 -395.49902 0 1025000 -395.49902 -395.49902 0.079075308 0.12951989 0.11689254 -0.0091865035 -395.49902 0 1025100 -395.49902 -395.49902 0.017211097 0.034816947 0.0086746648 0.0081416791 -395.49902 0 1025200 -395.49902 -395.49902 0.01187198 0.034703085 -0.017562766 0.018475621 -395.49902 0 1025300 -395.49902 -395.49902 -0.00083227659 -0.0002650796 -0.0013809339 -0.00085081623 -395.49902 0 1025400 -395.49902 -395.49902 -3.631462e-07 -1.8766936e-07 -5.2932957e-07 -3.7243968e-07 -395.49902 0 1025418 -395.49902 -395.49902 -4.1665917e-07 -5.6211633e-07 -2.9363762e-07 -3.9422356e-07 -395.49902 0 Loop time of 0.893958 on 1 procs for 870 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 = -395.498580735 -395.499019509 -395.499019509 Force two-norm initial, final = 0.384807 6.68657e-10 Force max component initial, final = 0.311294 4.91633e-10 Final line search alpha, max atom move = 1 4.91633e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76388 | 0.76388 | 0.76388 | 0.0 | 85.45 Neigh | 0.022247 | 0.022247 | 0.022247 | 0.0 | 2.49 Comm | 0.025947 | 0.025947 | 0.025947 | 0.0 | 2.90 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.10 Other | | 0.08085 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025418 -395.56375 -395.56375 -64.050778 305.73305 -30.208407 -467.67697 -395.56375 0 1025500 -395.56506 -395.56506 10.604556 -18.214215 12.257704 37.77018 -395.56506 0 1025600 -395.56509 -395.56509 2.6279278 0.73619981 -0.34183157 7.4894151 -395.56509 0 1025700 -395.56509 -395.56509 4.4372338 5.1832152 1.6722503 6.4562359 -395.56509 0 1025800 -395.56509 -395.56509 0.45243189 -0.30427924 0.6784221 0.98315279 -395.56509 0 1025900 -395.56509 -395.56509 0.70539692 1.075577 0.34303764 0.69757613 -395.56509 0 1026000 -395.56509 -395.56509 0.14298488 0.17569747 0.1066991 0.14655808 -395.56509 0 1026100 -395.56509 -395.56509 0.16125764 0.08601422 0.22171999 0.17603871 -395.56509 0 1026200 -395.56509 -395.56509 0.0014845106 0.0023468922 -0.001169815 0.0032764546 -395.56509 0 1026240 -395.56509 -395.56509 0.0037234084 0.00086397302 0.0080939101 0.0022123421 -395.56509 0 Loop time of 0.888914 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 = -395.563747039 -395.565093581 -395.565093581 Force two-norm initial, final = 0.498792 7.40137e-06 Force max component initial, final = 0.409124 7.07958e-06 Final line search alpha, max atom move = 1 7.07958e-06 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73561 | 0.73561 | 0.73561 | 0.0 | 82.75 Neigh | 0.04716 | 0.04716 | 0.04716 | 0.0 | 5.31 Comm | 0.026958 | 0.026958 | 0.026958 | 0.0 | 3.03 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.10 Other | | 0.07817 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026240 -395.65426 -395.65426 -174.73326 170.53602 -26.325279 -668.41053 -395.65426 0 1026300 -395.65682 -395.65682 -46.229388 59.963505 -118.01229 -80.63938 -395.65682 0 1026400 -395.6569 -395.6569 -0.030109172 0.045520934 -0.5289177 0.39306925 -395.6569 0 1026500 -395.6569 -395.6569 -0.13028736 1.3422797 0.05576502 -1.7889068 -395.6569 0 1026600 -395.6569 -395.6569 0.0022874299 0.0034398995 0.0019653746 0.0014570156 -395.6569 0 1026700 -395.6569 -395.6569 -1.6951719e-05 9.5446957e-05 -4.0353805e-05 -0.00010594831 -395.6569 0 1026800 -395.6569 -395.6569 7.0650852e-06 7.4677188e-06 4.2104613e-06 9.5170756e-06 -395.6569 0 1026877 -395.6569 -395.6569 4.3204709e-08 9.1944499e-08 1.5738941e-07 -1.1971978e-07 -395.6569 0 Loop time of 0.66991 on 1 procs for 637 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.65426253 -395.656898102 -395.656898102 Force two-norm initial, final = 0.620599 1.91915e-10 Force max component initial, final = 0.584607 1.37616e-10 Final line search alpha, max atom move = 1 1.37616e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55515 | 0.55515 | 0.55515 | 0.0 | 82.87 Neigh | 0.035532 | 0.035532 | 0.035532 | 0.0 | 5.30 Comm | 0.020256 | 0.020256 | 0.020256 | 0.0 | 3.02 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.10 Other | | 0.0582 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026877 -395.77064 -395.77064 -206.89381 159.91299 -7.9045304 -772.6899 -395.77064 0 1026900 -395.77371 -395.77371 48.508863 138.10667 79.227728 -71.807804 -395.77371 0 1027000 -395.7741 -395.7741 0.79821349 1.1516427 -0.33074612 1.5737439 -395.7741 0 1027100 -395.7741 -395.7741 -0.63922323 -0.70921566 -1.278244 0.069789952 -395.7741 0 1027200 -395.7741 -395.7741 0.082615855 0.37451893 0.29086247 -0.41753384 -395.7741 0 1027300 -395.7741 -395.7741 -0.061661052 -0.28928101 -0.047890612 0.15218847 -395.7741 0 1027373 -395.7741 -395.7741 0.012443138 0.0090065541 0.034213681 -0.0058908222 -395.7741 0 Loop time of 0.515714 on 1 procs for 496 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 = -395.770635513 -395.774099773 -395.774099773 Force two-norm initial, final = 0.712278 5.81625e-05 Force max component initial, final = 0.675595 2.99055e-05 Final line search alpha, max atom move = 1 2.99055e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42812 | 0.42812 | 0.42812 | 0.0 | 83.02 Neigh | 0.027705 | 0.027705 | 0.027705 | 0.0 | 5.37 Comm | 0.015257 | 0.015257 | 0.015257 | 0.0 | 2.96 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.10 Other | | 0.04402 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 54 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 : 1027373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027373 -395.90789 -395.90789 -182.5633 231.10556 21.834941 -800.63041 -395.90789 0 1027400 -395.91136 -395.91136 -38.867946 9.6095716 -114.34838 -11.865033 -395.91136 0 1027500 -395.91164 -395.91164 11.477404 15.411798 11.802768 7.2176461 -395.91164 0 1027600 -395.91164 -395.91164 -0.25934616 -0.96696442 -0.094710636 0.28363658 -395.91164 0 1027700 -395.91164 -395.91164 -0.0020714656 0.013614202 0.0071866956 -0.027015294 -395.91164 0 1027800 -395.91164 -395.91164 8.3869943e-05 4.9241766e-05 6.5118393e-05 0.00013724967 -395.91164 0 1027900 -395.91164 -395.91164 -4.5802991e-10 -1.4768642e-09 1.5779661e-09 -1.4751916e-09 -395.91164 0 1028000 -395.91164 -395.91164 -7.4831954e-09 -8.7976251e-09 -5.3153472e-09 -8.336614e-09 -395.91164 0 1028002 -395.91164 -395.91164 5.5297237e-09 9.5458577e-09 5.5362974e-09 1.5070161e-09 -395.91164 0 Loop time of 0.686433 on 1 procs for 629 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.907886211 -395.911637452 -395.911637452 Force two-norm initial, final = 0.754872 1.05975e-11 Force max component initial, final = 0.699796 8.33977e-12 Final line search alpha, max atom move = 1 8.33977e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5702 | 0.5702 | 0.5702 | 0.0 | 83.07 Neigh | 0.035519 | 0.035519 | 0.035519 | 0.0 | 5.17 Comm | 0.020432 | 0.020432 | 0.020432 | 0.0 | 2.98 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.09 Other | | 0.05951 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028002 -396.05789 -396.05789 -135.51247 325.5907 59.964244 -792.09234 -396.05789 0 1028100 -396.06166 -396.06166 3.2794029 2.9162043 4.1684274 2.753577 -396.06166 0 1028200 -396.06166 -396.06166 0.58280683 0.54613571 0.52361792 0.67866685 -396.06166 0 1028300 -396.06166 -396.06166 0.20970317 0.16618342 0.075226777 0.38769931 -396.06166 0 1028400 -396.06166 -396.06166 -0.087090066 -0.090405145 -0.16347924 -0.0073858152 -396.06166 0 1028500 -396.06166 -396.06166 -0.00035875905 -7.6624702e-05 -0.0010843181 8.466569e-05 -396.06166 0 1028600 -396.06166 -396.06166 -1.5274873e-05 -9.9919579e-06 -1.0121314e-05 -2.5711348e-05 -396.06166 0 1028700 -396.06166 -396.06166 4.2601023e-06 4.2125489e-06 4.6505824e-06 3.9171755e-06 -396.06166 0 1028800 -396.06166 -396.06166 1.8164454e-08 3.9257532e-08 2.2756127e-08 -7.5202953e-09 -396.06166 0 1028900 -396.06166 -396.06166 1.9387346e-09 -3.1308676e-10 6.716148e-10 5.4576758e-09 -396.06166 0 1028923 -396.06166 -396.06166 -1.644901e-09 4.5786476e-10 1.3714171e-09 -6.7639849e-09 -396.06166 0 Loop time of 0.926233 on 1 procs for 921 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.057889477 -396.061664561 -396.061664561 Force two-norm initial, final = 0.778673 8.56284e-12 Force max component initial, final = 0.692148 5.9118e-12 Final line search alpha, max atom move = 1 5.9118e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79211 | 0.79211 | 0.79211 | 0.0 | 85.52 Neigh | 0.025738 | 0.025738 | 0.025738 | 0.0 | 2.78 Comm | 0.026661 | 0.026661 | 0.026661 | 0.0 | 2.88 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.09 Other | | 0.08072 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028923 -396.21191 -396.21191 -101.02332 389.90047 99.539758 -792.51019 -396.21191 0 1029000 -396.21574 -396.21574 0.37710114 1.3755983 2.7755279 -3.0198227 -396.21574 0 1029100 -396.21575 -396.21575 1.9452665 3.0711413 -1.0679253 3.8325835 -396.21575 0 1029200 -396.21575 -396.21575 1.1522289 0.18002212 0.70716953 2.569495 -396.21575 0 1029300 -396.21575 -396.21575 0.26660657 0.077848964 -0.99256108 1.7145318 -396.21575 0 1029400 -396.21575 -396.21575 0.0034980388 0.038695891 -0.051926694 0.02372492 -396.21575 0 1029404 -396.21575 -396.21575 0.0022913392 0.024588387 -0.032793265 0.015078896 -396.21575 0 Loop time of 0.498808 on 1 procs for 481 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 = -396.211906846 -396.21574691 -396.21574691 Force two-norm initial, final = 0.805948 4.65368e-05 Force max component initial, final = 0.692381 2.86471e-05 Final line search alpha, max atom move = 1 2.86471e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42176 | 0.42176 | 0.42176 | 0.0 | 84.55 Neigh | 0.01857 | 0.01857 | 0.01857 | 0.0 | 3.72 Comm | 0.014523 | 0.014523 | 0.014523 | 0.0 | 2.91 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.09 Other | | 0.04339 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029404 -396.36275 -396.36275 -124.6758 361.16534 124.54116 -859.73391 -396.36275 0 1029500 -396.36702 -396.36702 -12.321696 18.042851 -25.483184 -29.524756 -396.36702 0 1029600 -396.36704 -396.36704 -3.2652659 0.51387408 -9.2431459 -1.0665259 -396.36704 0 1029700 -396.36704 -396.36704 1.9425351 1.2147612 2.29087 2.3219741 -396.36704 0 1029800 -396.36704 -396.36704 -0.0018268153 -0.00081187484 -0.00067839286 -0.0039901783 -396.36704 0 1029900 -396.36704 -396.36704 2.8935999e-08 2.2748201e-07 -1.5002373e-07 9.3497136e-09 -396.36704 0 1029976 -396.36704 -396.36704 2.525173e-09 3.8813723e-09 5.5076306e-09 -1.813484e-09 -396.36704 0 Loop time of 0.601698 on 1 procs for 572 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 = -396.362749634 -396.367041224 -396.367041224 Force two-norm initial, final = 0.852084 7.40644e-12 Force max component initial, final = 0.751006 4.81041e-12 Final line search alpha, max atom move = 1 4.81041e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49891 | 0.49891 | 0.49891 | 0.0 | 82.92 Neigh | 0.032538 | 0.032538 | 0.032538 | 0.0 | 5.41 Comm | 0.017969 | 0.017969 | 0.017969 | 0.0 | 2.99 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.09 Other | | 0.05164 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029976 -396.50609 -396.50609 -182.74195 226.32478 136.77041 -911.32103 -396.50609 0 1030000 -396.50949 -396.50949 115.58032 52.095199 62.955045 231.69073 -396.50949 0 1030100 -396.50996 -396.50996 -0.54991262 -2.4521765 5.9316089 -5.1291702 -396.50996 0 1030200 -396.50996 -396.50996 -0.11601926 0.94937822 -0.067040963 -1.230395 -396.50996 0 1030300 -396.50996 -396.50996 0.7008442 0.45328287 0.99762514 0.6516246 -396.50996 0 1030400 -396.50996 -396.50996 -0.037638125 0.27914598 -0.0084170003 -0.38364335 -396.50996 0 1030500 -396.50996 -396.50996 -0.026196295 0.018885108 -0.034106826 -0.063367168 -396.50996 0 1030600 -396.50996 -396.50996 -0.00047696741 0.0012187889 0.0032711627 -0.0059208539 -396.50996 0 1030621 -396.50996 -396.50996 0.00093743951 -0.0016952031 0.0031768566 0.001330665 -396.50996 0 Loop time of 0.702041 on 1 procs for 645 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.506086172 -396.509960108 -396.509960108 Force two-norm initial, final = 0.855935 3.78895e-06 Force max component initial, final = 0.795947 2.77407e-06 Final line search alpha, max atom move = 1 2.77407e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59361 | 0.59361 | 0.59361 | 0.0 | 84.56 Neigh | 0.0244 | 0.0244 | 0.0244 | 0.0 | 3.48 Comm | 0.020981 | 0.020981 | 0.020981 | 0.0 | 2.99 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.10 Other | | 0.06223 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 51 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 : 1030621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030621 -396.63285 -396.63285 -172.96473 87.182995 175.43195 -781.50912 -396.63285 0 1030700 -396.63511 -396.63511 -23.470329 -49.311498 -8.7558811 -12.343608 -396.63511 0 1030800 -396.63512 -396.63512 3.0895436 2.1193267 5.9926451 1.156659 -396.63512 0 1030900 -396.63512 -396.63512 0.96573032 0.89275564 -0.37010292 2.3745382 -396.63512 0 1031000 -396.63512 -396.63512 -0.0081799252 0.062206966 -0.02887936 -0.057867381 -396.63512 0 1031100 -396.63512 -396.63512 -0.0012388643 -0.0088115911 -0.012945374 0.018040372 -396.63512 0 1031200 -396.63512 -396.63512 0.039307103 0.025554361 0.047136449 0.045230497 -396.63512 0 1031300 -396.63512 -396.63512 -0.026014425 -0.026363097 -0.016285827 -0.03539435 -396.63512 0 1031400 -396.63512 -396.63512 8.0189308e-05 9.2177784e-05 7.7768504e-05 7.0621637e-05 -396.63512 0 1031466 -396.63512 -396.63512 -6.3645812e-09 -4.3179512e-08 4.9460642e-09 1.9139704e-08 -396.63512 0 Loop time of 0.91192 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 = -396.632852162 -396.635124872 -396.635124872 Force two-norm initial, final = 0.721256 7.36965e-11 Force max component initial, final = 0.682456 3.76962e-11 Final line search alpha, max atom move = 1 3.76962e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7714 | 0.7714 | 0.7714 | 0.0 | 84.59 Neigh | 0.032438 | 0.032438 | 0.032438 | 0.0 | 3.56 Comm | 0.026822 | 0.026822 | 0.026822 | 0.0 | 2.94 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.10 Other | | 0.08021 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031466 -396.73379 -396.73379 -185.9025 -92.612035 199.08894 -664.1844 -396.73379 0 1031500 -396.73526 -396.73526 -39.201319 -98.522733 16.850032 -35.931257 -396.73526 0 1031600 -396.73537 -396.73537 0.10825022 0.11858891 0.11923675 0.086925007 -396.73537 0 1031700 -396.73537 -396.73537 0.10493751 -0.20839758 0.3273365 0.19587359 -396.73537 0 1031800 -396.73537 -396.73537 0.0063051421 0.0053978902 -0.006990495 0.020508031 -396.73537 0 1031900 -396.73537 -396.73537 -4.6451827e-05 -4.8031645e-05 -4.407289e-05 -4.7250946e-05 -396.73537 0 1032000 -396.73537 -396.73537 2.8970777e-08 1.0465355e-07 1.3658599e-07 -1.5432721e-07 -396.73537 0 1032038 -396.73537 -396.73537 -2.5376533e-09 -2.9636261e-09 -3.0625404e-09 -1.5867935e-09 -396.73537 0 Loop time of 0.582655 on 1 procs for 572 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 = -396.733792484 -396.735368122 -396.735368122 Force two-norm initial, final = 0.62331 4.67053e-12 Force max component initial, final = 0.579923 2.67316e-12 Final line search alpha, max atom move = 1 2.67316e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48775 | 0.48775 | 0.48775 | 0.0 | 83.71 Neigh | 0.026982 | 0.026982 | 0.026982 | 0.0 | 4.63 Comm | 0.017273 | 0.017273 | 0.017273 | 0.0 | 2.96 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.09 Other | | 0.04997 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032038 -396.80816 -396.80816 -234.4591 -304.66951 187.10583 -585.81361 -396.80816 0 1032100 -396.80947 -396.80947 -2.6774369 -24.467052 -50.455517 66.890258 -396.80947 0 1032200 -396.80954 -396.80954 -3.564216 1.0610112 -16.573993 4.8203335 -396.80954 0 1032300 -396.80954 -396.80954 1.0879874 2.4115195 -0.35201848 1.2044612 -396.80954 0 1032400 -396.80954 -396.80954 -4.0979758 -8.3289198 -2.7322078 -1.2327999 -396.80954 0 1032500 -396.80954 -396.80954 -0.2699302 -0.1756669 -0.25848267 -0.37564102 -396.80954 0 1032600 -396.80954 -396.80954 -0.037993254 -0.050780699 -0.03511784 -0.028081223 -396.80954 0 1032615 -396.80954 -396.80954 0.018137153 0.02228643 0.0027400774 0.029384953 -396.80954 0 Loop time of 0.672427 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.808162718 -396.809540671 -396.809540671 Force two-norm initial, final = 0.609412 3.37962e-05 Force max component initial, final = 0.511419 2.56557e-05 Final line search alpha, max atom move = 1 2.56557e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53749 | 0.53749 | 0.53749 | 0.0 | 79.93 Neigh | 0.055747 | 0.055747 | 0.055747 | 0.0 | 8.29 Comm | 0.020878 | 0.020878 | 0.020878 | 0.0 | 3.10 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.09 Other | | 0.05758 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032615 -396.85887 -396.85887 -254.69864 -479.73633 176.9426 -461.3022 -396.85887 0 1032700 -396.85984 -396.85984 1.7920047 -0.68834973 3.4668977 2.5974661 -396.85984 0 1032800 -396.85984 -396.85984 1.3200797 3.9770388 -0.26193269 0.24513289 -396.85984 0 1032900 -396.85984 -396.85984 0.71356371 1.5878589 0.82104076 -0.2682085 -396.85984 0 1033000 -396.85984 -396.85984 -0.16116846 -0.067109169 0.24009865 -0.65649487 -396.85984 0 1033100 -396.85984 -396.85984 -0.13684094 -0.20810272 -0.14257065 -0.059849464 -396.85984 0 1033130 -396.85984 -396.85984 -0.002808875 0.0052813596 -0.019918424 0.0062104398 -396.85984 0 Loop time of 0.545502 on 1 procs for 515 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 = -396.858874398 -396.859844504 -396.859844504 Force two-norm initial, final = 0.608167 2.46775e-05 Force max component initial, final = 0.41873 1.73777e-05 Final line search alpha, max atom move = 1 1.73777e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46106 | 0.46106 | 0.46106 | 0.0 | 84.52 Neigh | 0.020373 | 0.020373 | 0.020373 | 0.0 | 3.73 Comm | 0.015883 | 0.015883 | 0.015883 | 0.0 | 2.91 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.10 Other | | 0.04756 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033130 -396.88678 -396.88678 -164.35048 -523.32302 243.52013 -213.24855 -396.88678 0 1033200 -396.88708 -396.88708 4.2101553 5.9904759 23.611621 -16.971631 -396.88708 0 1033300 -396.88708 -396.88708 1.7246815 3.8874359 4.5959277 -3.309319 -396.88708 0 1033400 -396.88708 -396.88708 3.8202019 3.99539 6.7923811 0.67283474 -396.88708 0 1033500 -396.88708 -396.88708 -6.8276472 -8.6693828 -6.5859831 -5.2275756 -396.88708 0 1033600 -396.88709 -396.88709 0.046213623 0.057204859 0.04367762 0.037758391 -396.88709 0 1033700 -396.88709 -396.88709 -0.0014739691 -0.0047034657 -0.010020251 0.010301809 -396.88709 0 1033800 -396.88709 -396.88709 -6.9065395e-06 -4.2723414e-06 -5.1095755e-06 -1.1337701e-05 -396.88709 0 1033900 -396.88709 -396.88709 -1.3862274e-09 -2.0749642e-10 -4.1968308e-09 2.4564514e-10 -396.88709 0 1034000 -396.88709 -396.88709 8.3230119e-09 3.3552903e-10 3.1728145e-09 2.1460692e-08 -396.88709 0 1034011 -396.88709 -396.88709 -2.6022222e-08 -9.5792935e-09 -2.7455054e-08 -4.1032319e-08 -396.88709 0 Loop time of 0.953878 on 1 procs for 881 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.886777855 -396.887085017 -396.887085017 Force two-norm initial, final = 0.538873 4.56616e-11 Force max component initial, final = 0.45668 3.58053e-11 Final line search alpha, max atom move = 1 3.58053e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82671 | 0.82671 | 0.82671 | 0.0 | 86.67 Neigh | 0.011997 | 0.011997 | 0.011997 | 0.0 | 1.26 Comm | 0.026999 | 0.026999 | 0.026999 | 0.0 | 2.83 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.10 Other | | 0.08704 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1034011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034011 -396.89061 -396.89061 -47.972705 -475.16056 325.46614 5.7763111 -396.89061 0 1034100 -396.89074 -396.89074 -1.0440344 -9.5598646 2.498711 3.9290502 -396.89074 0 1034200 -396.89074 -396.89074 -0.18440632 -0.3534816 -0.21057775 0.010840397 -396.89074 0 1034300 -396.89074 -396.89074 0.024304945 0.15951036 -0.065552031 -0.0210435 -396.89074 0 1034400 -396.89074 -396.89074 0.0016625823 0.010227291 0.0086278669 -0.013867411 -396.89074 0 1034500 -396.89074 -396.89074 -0.0085399871 -0.005600108 -0.0076381917 -0.012381662 -396.89074 0 1034600 -396.89074 -396.89074 -8.7624031e-06 -8.2276631e-06 -9.3267535e-06 -8.7327928e-06 -396.89074 0 1034614 -396.89074 -396.89074 -2.051022e-07 -6.9003776e-06 6.8493406e-06 -5.642696e-07 -396.89074 0 Loop time of 0.641694 on 1 procs for 603 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.890611019 -396.890737134 -396.890737134 Force two-norm initial, final = 0.502672 1.08327e-08 Force max component initial, final = 0.414601 6.02277e-09 Final line search alpha, max atom move = 1 6.02277e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56117 | 0.56117 | 0.56117 | 0.0 | 87.45 Neigh | 0.0020921 | 0.0020921 | 0.0020921 | 0.0 | 0.33 Comm | 0.017878 | 0.017878 | 0.017878 | 0.0 | 2.79 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.10 Other | | 0.0598 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1034614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034614 -396.86985 -396.86985 42.532096 -391.78574 387.37038 132.01165 -396.86985 0 1034700 -396.86999 -396.86999 4.2035713 2.4537506 1.9537652 8.2031983 -396.86999 0 1034800 -396.86999 -396.86999 1.2318374 2.0643943 2.014701 -0.38358325 -396.86999 0 1034900 -396.86999 -396.86999 0.0073470196 0.068126746 -0.031719776 -0.014365911 -396.86999 0 1035000 -396.86999 -396.86999 -4.2888978e-05 0.00018211872 0.00023495954 -0.00054574519 -396.86999 0 1035100 -396.86999 -396.86999 -7.0897586e-10 4.6423504e-10 1.1338427e-09 -3.7250053e-09 -396.86999 0 1035151 -396.86999 -396.86999 -9.5397942e-10 -7.9549981e-10 -2.0231215e-10 -1.8641263e-09 -396.86999 0 Loop time of 0.522753 on 1 procs for 537 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 = -396.869848962 -396.869991806 -396.869991806 Force two-norm initial, final = 0.494626 4.00908e-12 Force max component initial, final = 0.34184 1.62643e-12 Final line search alpha, max atom move = 1 1.62643e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45354 | 0.45354 | 0.45354 | 0.0 | 86.76 Neigh | 0.0078094 | 0.0078094 | 0.0078094 | 0.0 | 1.49 Comm | 0.014779 | 0.014779 | 0.014779 | 0.0 | 2.83 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.10 Other | | 0.04602 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1035151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035151 -396.82534 -396.82534 137.20574 -279.03572 423.80908 266.84386 -396.82534 0 1035200 -396.82558 -396.82558 1.2773691 1.8287937 -2.9163626 4.9196761 -396.82558 0 1035300 -396.82559 -396.82559 1.1533102 1.2227085 2.5732568 -0.33603473 -396.82559 0 1035400 -396.82559 -396.82559 1.0583749 0.2481271 1.1205912 1.8064064 -396.82559 0 1035500 -396.82559 -396.82559 1.5307004 3.3584616 0.64029159 0.59334809 -396.82559 0 1035600 -396.82559 -396.82559 0.11799933 0.14156829 0.078892678 0.13353703 -396.82559 0 1035613 -396.82559 -396.82559 -0.0061321685 0.032252973 -0.066274107 0.015624628 -396.82559 0 Loop time of 0.4553 on 1 procs for 462 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 = -396.825339463 -396.825594544 -396.825594544 Force two-norm initial, final = 0.502012 7.205e-05 Force max component initial, final = 0.369791 5.78166e-05 Final line search alpha, max atom move = 1 5.78166e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39045 | 0.39045 | 0.39045 | 0.0 | 85.76 Neigh | 0.011738 | 0.011738 | 0.011738 | 0.0 | 2.58 Comm | 0.013031 | 0.013031 | 0.013031 | 0.0 | 2.86 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.03 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.09 Other | | 0.03954 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 29 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035613 -396.7639 -396.7639 280.13795 -110.69067 426.00673 525.09779 -396.7639 0 1035700 -396.76489 -396.76489 -1.5697697 -7.5238376 3.9263362 -1.1118077 -396.76489 0 1035800 -396.7649 -396.7649 -2.9877684 -2.0339684 -0.38048628 -6.5488506 -396.7649 0 1035900 -396.7649 -396.7649 -0.14816247 -0.065998894 -0.14453232 -0.23395619 -396.7649 0 1036000 -396.7649 -396.7649 0.0013853134 -0.08034636 -0.096373885 0.18087619 -396.7649 0 1036100 -396.7649 -396.7649 2.1612523e-05 1.5888829e-06 5.7918258e-05 5.3304281e-06 -396.7649 0 1036200 -396.7649 -396.7649 3.6039709e-07 1.2227844e-06 1.4751295e-07 -2.8910608e-07 -396.7649 0 1036300 -396.7649 -396.7649 3.379811e-09 -9.4463065e-09 8.0596041e-09 1.1526135e-08 -396.7649 0 1036316 -396.7649 -396.7649 5.1308124e-08 1.0321123e-07 5.3623301e-08 -2.9101605e-09 -396.7649 0 Loop time of 0.714532 on 1 procs for 703 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 = -396.763904685 -396.764901059 -396.764901059 Force two-norm initial, final = 0.607896 1.07729e-10 Force max component initial, final = 0.45821 9.0097e-11 Final line search alpha, max atom move = 1 9.0097e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60689 | 0.60689 | 0.60689 | 0.0 | 84.94 Neigh | 0.023353 | 0.023353 | 0.023353 | 0.0 | 3.27 Comm | 0.021156 | 0.021156 | 0.021156 | 0.0 | 2.96 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.10 Other | | 0.06228 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036316 -396.70025 -396.70025 356.05141 -38.422699 378.6458 727.93114 -396.70025 0 1036400 -396.70234 -396.70234 0.077414556 -0.43330128 1.328646 -0.66310106 -396.70234 0 1036500 -396.70234 -396.70234 0.33155549 0.99084971 0.64412543 -0.64030868 -396.70234 0 1036600 -396.70234 -396.70234 -0.60894508 -0.24996452 -0.66643926 -0.91043146 -396.70234 0 1036700 -396.70234 -396.70234 -0.21488381 -0.28039508 -0.16095167 -0.20330469 -396.70234 0 1036800 -396.70234 -396.70234 -0.0013168248 -0.00099092189 -0.0015373523 -0.0014222004 -396.70234 0 1036900 -396.70234 -396.70234 2.9347351e-05 0.0010428318 0.00039833032 -0.0013531201 -396.70234 0 1037000 -396.70234 -396.70234 5.4002331e-06 2.9236569e-06 5.6025668e-06 7.6744756e-06 -396.70234 0 1037100 -396.70234 -396.70234 -8.642607e-09 3.2011377e-08 1.469704e-08 -7.2636238e-08 -396.70234 0 1037129 -396.70234 -396.70234 -2.8482417e-09 -8.7208839e-09 -5.726794e-09 5.9029528e-09 -396.70234 0 Loop time of 0.802675 on 1 procs for 813 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 = -396.700252177 -396.702340746 -396.702340746 Force two-norm initial, final = 0.735557 1.13477e-11 Force max component initial, final = 0.635327 7.61423e-12 Final line search alpha, max atom move = 1 7.61423e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68695 | 0.68695 | 0.68695 | 0.0 | 85.58 Neigh | 0.021471 | 0.021471 | 0.021471 | 0.0 | 2.67 Comm | 0.023304 | 0.023304 | 0.023304 | 0.0 | 2.90 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.09 Other | | 0.07005 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037129 -396.64411 -396.64411 244.2573 -194.18614 298.87138 628.08664 -396.64411 0 1037200 -396.64568 -396.64568 10.732615 9.6960209 5.2791193 17.222704 -396.64568 0 1037300 -396.64569 -396.64569 -0.43629361 -0.32281399 -0.86281794 -0.12324889 -396.64569 0 1037400 -396.64569 -396.64569 -0.76800858 -0.99920295 -0.11361899 -1.1912038 -396.64569 0 1037500 -396.64569 -396.64569 -0.55921082 -0.53098706 -0.53603416 -0.61061125 -396.64569 0 1037600 -396.64569 -396.64569 0.0032762045 0.0058887532 0.0044678321 -0.0005279717 -396.64569 0 1037700 -396.64569 -396.64569 1.6106852e-05 1.1270128e-05 3.6200873e-07 3.6688419e-05 -396.64569 0 1037756 -396.64569 -396.64569 -2.2487901e-06 -9.9566773e-06 8.2843128e-06 -5.0740057e-06 -396.64569 0 Loop time of 0.633856 on 1 procs for 627 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 = -396.644113822 -396.645690695 -396.645690695 Force two-norm initial, final = 0.645805 1.2177e-08 Force max component initial, final = 0.548323 8.69534e-09 Final line search alpha, max atom move = 1 8.69534e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54493 | 0.54493 | 0.54493 | 0.0 | 85.97 Neigh | 0.01358 | 0.01358 | 0.01358 | 0.0 | 2.14 Comm | 0.018236 | 0.018236 | 0.018236 | 0.0 | 2.88 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.10 Other | | 0.05639 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1037756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037756 -396.59608 -396.59608 103.97578 -353.28028 211.68398 453.52365 -396.59608 0 1037800 -396.59689 -396.59689 -4.7413153 -6.8661644 -6.5896746 -0.76810678 -396.59689 0 1037900 -396.59692 -396.59692 -0.0021344963 -0.052300462 -0.74474957 0.79064655 -396.59692 0 1038000 -396.59692 -396.59692 -0.078257864 -0.087756711 -0.2451962 0.098179316 -396.59692 0 1038100 -396.59692 -396.59692 -0.0027504409 -0.015103414 -0.010844149 0.017696241 -396.59692 0 1038200 -396.59692 -396.59692 0.00016947477 0.00013760629 0.00025743138 0.00011338664 -396.59692 0 1038300 -396.59692 -396.59692 8.5113778e-10 4.0511869e-08 -3.1934946e-08 -6.0235092e-09 -396.59692 0 1038399 -396.59692 -396.59692 5.2195662e-09 -7.5301648e-09 -2.4530289e-09 2.5641892e-08 -396.59692 0 Loop time of 0.687423 on 1 procs for 643 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 = -396.596084932 -396.596917651 -396.596917651 Force two-norm initial, final = 0.543585 2.41298e-11 Force max component initial, final = 0.396 2.23864e-11 Final line search alpha, max atom move = 1 2.23864e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57599 | 0.57599 | 0.57599 | 0.0 | 83.79 Neigh | 0.030164 | 0.030164 | 0.030164 | 0.0 | 4.39 Comm | 0.020253 | 0.020253 | 0.020253 | 0.0 | 2.95 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.09 Other | | 0.06028 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038399 -396.5591 -396.5591 28.888616 -331.52083 126.96709 291.21959 -396.5591 0 1038400 -396.55916 -396.55916 -57.328121 -70.27485 -6.8357508 -94.87376 -396.55916 0 1038500 -396.55945 -396.55945 0.63639316 0.41620045 3.3464142 -1.8534352 -396.55945 0 1038600 -396.55945 -396.55945 0.86066523 1.7699925 -1.1442107 1.9562139 -396.55945 0 1038700 -396.55945 -396.55945 0.31508152 0.21448483 -0.3043075 1.0350672 -396.55945 0 1038800 -396.55945 -396.55945 -0.0015306119 -0.11936879 0.081359827 0.033417129 -396.55945 0 1038900 -396.55945 -396.55945 0.0026610996 0.0026840429 0.0027580481 0.0025412077 -396.55945 0 1038965 -396.55945 -396.55945 1.1086513e-05 -9.4399326e-06 -1.3981544e-05 5.6681016e-05 -396.55945 0 Loop time of 0.607756 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 = -396.559101088 -396.559452557 -396.559452557 Force two-norm initial, final = 0.405319 6.83314e-08 Force max component initial, final = 0.289497 4.94896e-08 Final line search alpha, max atom move = 1 4.94896e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51511 | 0.51511 | 0.51511 | 0.0 | 84.76 Neigh | 0.018996 | 0.018996 | 0.018996 | 0.0 | 3.13 Comm | 0.017794 | 0.017794 | 0.017794 | 0.0 | 2.93 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.09 Other | | 0.05517 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1038965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038965 -396.53787 -396.53787 -8.9300377 -192.60211 40.143513 125.66848 -396.53787 0 1039000 -396.53794 -396.53794 -1.3912793 -1.8810497 -2.3505664 0.057778045 -396.53794 0 1039100 -396.53795 -396.53795 -1.7732546 -0.55871591 -1.8407629 -2.920285 -396.53795 0 1039200 -396.53795 -396.53795 -1.5597471 -1.4312358 -1.8432092 -1.4047963 -396.53795 0 1039300 -396.53795 -396.53795 -0.37792643 -0.52984751 -0.12643469 -0.47749708 -396.53795 0 1039400 -396.53795 -396.53795 -0.23996099 -0.40060891 -0.15696497 -0.16230909 -396.53795 0 1039500 -396.53795 -396.53795 -0.091767274 -0.11080826 -0.12098111 -0.043512451 -396.53795 0 1039600 -396.53795 -396.53795 -0.040837321 -0.033169363 -0.059028124 -0.030314477 -396.53795 0 1039700 -396.53795 -396.53795 -0.0033782155 0.051155826 -0.027357791 -0.033932681 -396.53795 0 1039800 -396.53795 -396.53795 -1.0158409e-06 -1.810371e-05 -2.8329997e-05 4.3386184e-05 -396.53795 0 1039900 -396.53795 -396.53795 -1.3380325e-07 -3.7262291e-07 -8.4535725e-08 5.574887e-08 -396.53795 0 1039980 -396.53795 -396.53795 1.6666357e-09 7.7796769e-09 -3.1175834e-09 3.378137e-10 -396.53795 0 Loop time of 0.997707 on 1 procs for 1015 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.537871339 -396.537947871 -396.537947871 Force two-norm initial, final = 0.205458 7.58108e-12 Force max component initial, final = 0.168193 6.7945e-12 Final line search alpha, max atom move = 1 6.7945e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86717 | 0.86717 | 0.86717 | 0.0 | 86.92 Neigh | 0.01013 | 0.01013 | 0.01013 | 0.0 | 1.02 Comm | 0.028298 | 0.028298 | 0.028298 | 0.0 | 2.84 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.10 Other | | 0.09087 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1039980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039980 -396.53521 -396.53521 -42.794597 -18.218863 -51.247077 -58.917852 -396.53521 0 1040000 -396.53524 -396.53524 -17.278328 -23.130777 -24.702286 -4.0019199 -396.53524 0 1040100 -396.53524 -396.53524 -0.89242468 0.95354734 -0.97861475 -2.6522066 -396.53524 0 1040200 -396.53524 -396.53524 -0.53607532 1.0423174 -2.8489461 0.19840276 -396.53524 0 1040300 -396.53524 -396.53524 0.95428966 0.65489583 0.71237917 1.495594 -396.53524 0 1040400 -396.53524 -396.53524 0.38355598 0.69724109 0.28981819 0.16360865 -396.53524 0 1040500 -396.53524 -396.53524 0.0111902 0.010759464 0.012718259 0.010092877 -396.53524 0 1040600 -396.53524 -396.53524 -9.8359881e-05 -0.0022896964 0.0010053979 0.00098921881 -396.53524 0 1040700 -396.53524 -396.53524 -1.4548871e-05 -0.00011945639 -0.0001133188 0.00018912857 -396.53524 0 1040800 -396.53524 -396.53524 2.212304e-07 2.4722761e-07 2.4886042e-07 1.6760316e-07 -396.53524 0 1040820 -396.53524 -396.53524 8.0312633e-08 2.3603379e-07 -3.2305981e-08 3.7210087e-08 -396.53524 0 Loop time of 0.821709 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.535206115 -396.535241018 -396.535241018 Force two-norm initial, final = 0.0725901 2.15121e-10 Force max component initial, final = 0.0514509 2.06114e-10 Final line search alpha, max atom move = 1 2.06114e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71529 | 0.71529 | 0.71529 | 0.0 | 87.05 Neigh | 0.0072391 | 0.0072391 | 0.0072391 | 0.0 | 0.88 Comm | 0.023239 | 0.023239 | 0.023239 | 0.0 | 2.83 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.10 Other | | 0.07497 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1040820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040820 -396.55085 -396.55085 -81.75153 144.8438 -142.56746 -247.53093 -396.55085 0 1040900 -396.55111 -396.55111 -0.25624522 -0.53937033 0.70776905 -0.93713439 -396.55111 0 1041000 -396.55111 -396.55111 1.090043 1.6131616 0.41444467 1.2425229 -396.55111 0 1041100 -396.55111 -396.55111 0.52889358 0.91231993 0.26348559 0.41087521 -396.55111 0 1041200 -396.55111 -396.55111 0.14757216 0.29110822 0.11197801 0.039630238 -396.55111 0 1041300 -396.55111 -396.55111 -0.33067102 -0.4562751 -0.04016707 -0.49557088 -396.55111 0 1041400 -396.55111 -396.55111 -0.019141339 -0.017554945 -0.09234837 0.052479298 -396.55111 0 1041500 -396.55111 -396.55111 -0.1175862 0.035488853 -0.17082736 -0.21742009 -396.55111 0 1041568 -396.55111 -396.55111 0.027852113 0.015165763 0.042297633 0.026092941 -396.55111 0 Loop time of 0.779495 on 1 procs for 748 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.550846677 -396.551108727 -396.551108727 Force two-norm initial, final = 0.284582 4.89752e-05 Force max component initial, final = 0.216153 3.69351e-05 Final line search alpha, max atom move = 1 3.69351e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67423 | 0.67423 | 0.67423 | 0.0 | 86.50 Neigh | 0.010083 | 0.010083 | 0.010083 | 0.0 | 1.29 Comm | 0.022396 | 0.022396 | 0.022396 | 0.0 | 2.87 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.10 Other | | 0.07188 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1041568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041568 -396.5822 -396.5822 -142.78956 229.45022 -231.50631 -426.31259 -396.5822 0 1041600 -396.58288 -396.58288 -0.17922358 -15.188225 -5.0343052 19.684859 -396.58288 0 1041700 -396.58295 -396.58295 -0.31142794 2.927651 -5.9737485 2.1118137 -396.58295 0 1041800 -396.58295 -396.58295 0.58103724 -1.813852 3.8927189 -0.33575524 -396.58295 0 1041900 -396.58295 -396.58295 -0.40600026 -0.27625347 -0.60537609 -0.33637122 -396.58295 0 1042000 -396.58295 -396.58295 0.00017718285 0.0065996165 0.0027597383 -0.0088278062 -396.58295 0 1042100 -396.58295 -396.58295 5.2429353e-06 7.3836244e-05 0.00013443738 -0.00019254482 -396.58295 0 1042200 -396.58295 -396.58295 -1.2169288e-06 -5.319776e-07 -9.9580692e-07 -2.1230018e-06 -396.58295 0 1042300 -396.58295 -396.58295 -1.6210471e-08 -7.3321582e-08 5.824771e-08 -3.3557541e-08 -396.58295 0 1042325 -396.58295 -396.58295 -8.3229373e-09 -5.9796385e-09 -8.7655182e-09 -1.0223655e-08 -396.58295 0 Loop time of 0.781081 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 = -396.582203262 -396.582948273 -396.582948273 Force two-norm initial, final = 0.477022 1.49773e-11 Force max component initial, final = 0.372244 8.92776e-12 Final line search alpha, max atom move = 1 8.92776e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65533 | 0.65533 | 0.65533 | 0.0 | 83.90 Neigh | 0.03232 | 0.03232 | 0.03232 | 0.0 | 4.14 Comm | 0.023468 | 0.023468 | 0.023468 | 0.0 | 3.00 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.09 Other | | 0.0691 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042325 -396.62677 -396.62677 -257.10753 150.4009 -321.71777 -600.00572 -396.62677 0 1042400 -396.62823 -396.62823 9.0669847 1.7305943 6.9187635 18.551596 -396.62823 0 1042500 -396.62827 -396.62827 0.37514096 0.83317541 0.48426513 -0.19201767 -396.62827 0 1042600 -396.62827 -396.62827 0.81933679 0.92347155 -0.56654851 2.1010873 -396.62827 0 1042700 -396.62827 -396.62827 -0.12288948 0.075857165 0.12586408 -0.57038968 -396.62827 0 1042800 -396.62827 -396.62827 -0.07338579 -0.0086021714 -0.071396018 -0.14015918 -396.62827 0 1042900 -396.62827 -396.62827 -0.00013747152 0.0012417657 -0.0018347665 0.00018058619 -396.62827 0 1043000 -396.62827 -396.62827 1.0097883e-05 8.9874977e-06 1.4743607e-05 6.5625432e-06 -396.62827 0 1043100 -396.62827 -396.62827 1.7911512e-08 7.8523324e-09 5.5638305e-08 -9.7561e-09 -396.62827 0 1043108 -396.62827 -396.62827 2.5582525e-08 -8.8577034e-08 5.8354226e-08 1.0697038e-07 -396.62827 0 Loop time of 0.748889 on 1 procs for 783 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.626767902 -396.628268069 -396.628268069 Force two-norm initial, final = 0.622609 1.47815e-10 Force max component initial, final = 0.523844 9.33975e-11 Final line search alpha, max atom move = 1 9.33975e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62989 | 0.62989 | 0.62989 | 0.0 | 84.11 Neigh | 0.030357 | 0.030357 | 0.030357 | 0.0 | 4.05 Comm | 0.022397 | 0.022397 | 0.022397 | 0.0 | 2.99 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.10 Other | | 0.06536 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043108 -396.68307 -396.68307 -359.9131 40.424713 -406.1497 -714.01432 -396.68307 0 1043200 -396.6852 -396.6852 -1.6532367 -2.8445784 5.2440545 -7.3591863 -396.6852 0 1043300 -396.6852 -396.6852 -2.0775274 -3.3572537 -0.92870906 -1.9466194 -396.6852 0 1043400 -396.68521 -396.68521 -1.3737346 -0.45449539 -1.7043957 -1.9623127 -396.68521 0 1043500 -396.68521 -396.68521 0.0004467864 0.087566958 -0.058767311 -0.027459287 -396.68521 0 1043600 -396.68521 -396.68521 -7.1163849e-05 -0.00044911548 0.00014919573 8.6428205e-05 -396.68521 0 1043700 -396.68521 -396.68521 2.3791273e-09 -1.5448026e-09 6.4797493e-08 -5.6115309e-08 -396.68521 0 1043779 -396.68521 -396.68521 8.0803476e-11 5.5080973e-09 -4.1750516e-09 -1.0906353e-09 -396.68521 0 Loop time of 0.709986 on 1 procs for 671 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 = -396.683073261 -396.685205235 -396.685205235 Force two-norm initial, final = 0.736028 6.74461e-12 Force max component initial, final = 0.623249 4.80605e-12 Final line search alpha, max atom move = 1 4.80605e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59302 | 0.59302 | 0.59302 | 0.0 | 83.53 Neigh | 0.030379 | 0.030379 | 0.030379 | 0.0 | 4.28 Comm | 0.021415 | 0.021415 | 0.021415 | 0.0 | 3.02 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.09 Other | | 0.06441 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043779 -396.74479 -396.74479 -295.63319 127.77126 -469.5693 -545.10153 -396.74479 0 1043800 -396.74581 -396.74581 -12.443118 118.35753 -116.82044 -38.86645 -396.74581 0 1043900 -396.74596 -396.74596 6.4949566 5.467915 7.8196917 6.1972631 -396.74596 0 1044000 -396.74596 -396.74596 1.3937416 0.36033246 2.2922209 1.5286715 -396.74596 0 1044100 -396.74596 -396.74596 1.787741 0.55677054 3.9302199 0.87623255 -396.74596 0 1044200 -396.74596 -396.74596 0.42151877 0.58745777 0.2710581 0.40604044 -396.74596 0 1044271 -396.74596 -396.74596 -0.010256869 -0.015446071 -0.017202188 0.0018776513 -396.74596 0 Loop time of 0.477751 on 1 procs for 492 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 = -396.744785773 -396.745963085 -396.745963085 Force two-norm initial, final = 0.649657 4.06864e-05 Force max component initial, final = 0.475677 1.50115e-05 Final line search alpha, max atom move = 1 1.50115e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39977 | 0.39977 | 0.39977 | 0.0 | 83.68 Neigh | 0.021133 | 0.021133 | 0.021133 | 0.0 | 4.42 Comm | 0.014436 | 0.014436 | 0.014436 | 0.0 | 3.02 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.10 Other | | 0.04184 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044271 -396.79404 -396.79404 -115.42784 363.04145 -483.45907 -225.86589 -396.79404 0 1044300 -396.7943 -396.7943 -8.8717984 -11.380067 2.4035419 -17.63887 -396.7943 0 1044400 -396.79431 -396.79431 0.92079133 0.29570858 1.5629848 0.9036806 -396.79431 0 1044500 -396.79431 -396.79431 -0.83744644 -1.6251207 0.77892141 -1.6661401 -396.79431 0 1044600 -396.79431 -396.79431 -0.058084317 -0.20846872 -0.11289754 0.14711331 -396.79431 0 1044700 -396.79431 -396.79431 0.0058532019 -0.028797381 0.027276079 0.019080907 -396.79431 0 1044800 -396.79431 -396.79431 2.2723412e-06 1.2504386e-05 -9.2433033e-06 3.5559406e-06 -396.79431 0 1044900 -396.79431 -396.79431 7.5686666e-08 2.6456263e-08 1.5870777e-07 4.1895971e-08 -396.79431 0 1044923 -396.79431 -396.79431 -1.5914751e-08 -1.8268787e-08 -1.4650509e-08 -1.4824958e-08 -396.79431 0 Loop time of 0.632294 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 = -396.794037919 -396.794309385 -396.794309385 Force two-norm initial, final = 0.564699 2.50647e-11 Force max component initial, final = 0.421801 1.59324e-11 Final line search alpha, max atom move = 1 1.59324e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54385 | 0.54385 | 0.54385 | 0.0 | 86.01 Neigh | 0.011227 | 0.011227 | 0.011227 | 0.0 | 1.78 Comm | 0.018456 | 0.018456 | 0.018456 | 0.0 | 2.92 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.10 Other | | 0.05799 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1044923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044923 -396.81981 -396.81981 -12.661301 490.72324 -455.00105 -73.706098 -396.81981 0 1045000 -396.81998 -396.81998 0.19922565 0.66679086 0.41255026 -0.48166418 -396.81998 0 1045100 -396.81998 -396.81998 0.57651254 0.82558335 0.59072554 0.31322873 -396.81998 0 1045200 -396.81998 -396.81998 0.098242614 0.21859101 0.13941216 -0.063275331 -396.81998 0 1045300 -396.81998 -396.81998 -0.085177057 -0.074252189 -0.10374291 -0.077536072 -396.81998 0 1045315 -396.81998 -396.81998 0.036375233 0.040540001 0.03115634 0.037429358 -396.81998 0 Loop time of 0.356916 on 1 procs for 392 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 = -396.819811129 -396.81998124 -396.81998124 Force two-norm initial, final = 0.587447 7.35371e-05 Force max component initial, final = 0.428106 3.53531e-05 Final line search alpha, max atom move = 1 3.53531e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30653 | 0.30653 | 0.30653 | 0.0 | 85.88 Neigh | 0.0065961 | 0.0065961 | 0.0065961 | 0.0 | 1.85 Comm | 0.010533 | 0.010533 | 0.010533 | 0.0 | 2.95 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.02 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.10 Other | | 0.03284 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1045315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045315 -396.82034 -396.82034 63.601368 555.74396 -397.20992 32.270062 -396.82034 0 1045400 -396.82051 -396.82051 -2.009357 -4.2634913 -0.91517859 -0.84940113 -396.82051 0 1045500 -396.82051 -396.82051 -0.58182214 -0.22504951 -1.1875808 -0.33283607 -396.82051 0 1045600 -396.82051 -396.82051 -0.73937444 -0.97366564 0.24537717 -1.4898348 -396.82051 0 1045700 -396.82051 -396.82051 0.16356913 0.17457797 0.24394443 0.072184993 -396.82051 0 1045800 -396.82051 -396.82051 2.81417e-05 -0.0002227344 0.00037849882 -7.1339313e-05 -396.82051 0 1045900 -396.82051 -396.82051 9.8947487e-06 4.0159749e-07 1.7950789e-05 1.133186e-05 -396.82051 0 1045988 -396.82051 -396.82051 8.9376248e-09 2.3765107e-09 -1.6113618e-08 4.0549981e-08 -396.82051 0 Loop time of 0.627233 on 1 procs for 673 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 = -396.820343348 -396.820511456 -396.820511456 Force two-norm initial, final = 0.596664 4.00713e-11 Force max component initial, final = 0.484826 3.53772e-11 Final line search alpha, max atom move = 1 3.53772e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5483 | 0.5483 | 0.5483 | 0.0 | 87.42 Neigh | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.12 Comm | 0.018372 | 0.018372 | 0.018372 | 0.0 | 2.93 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.10 Other | | 0.05906 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1045988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045988 -396.79625 -396.79625 148.9698 578.75426 -321.53216 189.6873 -396.79625 0 1046000 -396.7965 -396.7965 13.193946 7.1796982 34.092247 -1.6901062 -396.7965 0 1046100 -396.79654 -396.79654 1.5248059 1.87521 2.5401944 0.15901317 -396.79654 0 1046200 -396.79654 -396.79654 1.0448262 0.025179184 1.4530189 1.6562803 -396.79654 0 1046300 -396.79654 -396.79654 0.36778928 -0.049475728 0.39677371 0.75606985 -396.79654 0 1046400 -396.79654 -396.79654 -0.12753557 -0.038092275 -0.81765171 0.47313728 -396.79654 0 1046500 -396.79654 -396.79654 0.35018744 0.39371441 0.82888914 -0.17204122 -396.79654 0 1046600 -396.79654 -396.79654 -0.17952305 -0.124305 -0.17355072 -0.24071345 -396.79654 0 1046700 -396.79654 -396.79654 0.014383506 0.02380147 0.032661185 -0.013312137 -396.79654 0 1046800 -396.79654 -396.79654 -0.00060930073 -0.00067068722 -0.0005374736 -0.00061974135 -396.79654 0 1046900 -396.79654 -396.79654 -1.703516e-05 1.7616855e-05 -2.7141455e-05 -4.1580881e-05 -396.79654 0 1046931 -396.79654 -396.79654 -2.4016393e-07 -2.5332986e-07 -2.146356e-07 -2.5252633e-07 -396.79654 0 Loop time of 0.899221 on 1 procs for 943 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 = -396.796251978 -396.796539913 -396.796539913 Force two-norm initial, final = 0.602039 4.47433e-10 Force max component initial, final = 0.504923 2.20955e-10 Final line search alpha, max atom move = 1 2.20955e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78055 | 0.78055 | 0.78055 | 0.0 | 86.80 Neigh | 0.0068378 | 0.0068378 | 0.0068378 | 0.0 | 0.76 Comm | 0.026221 | 0.026221 | 0.026221 | 0.0 | 2.92 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.10 Other | | 0.08451 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1046931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046931 -396.74855 -396.74855 226.59225 530.87195 -249.16012 398.06491 -396.74855 0 1047000 -396.74935 -396.74935 -3.5066421 -7.4139615 2.0848471 -5.190812 -396.74935 0 1047100 -396.74936 -396.74936 -0.92977818 -0.13807961 0.38695354 -3.0382085 -396.74936 0 1047200 -396.74936 -396.74936 0.059875756 -0.10721468 -0.09137638 0.37821833 -396.74936 0 1047300 -396.74936 -396.74936 -1.3835844e-05 -0.0019599757 0.0011089198 0.00080954828 -396.74936 0 1047400 -396.74936 -396.74936 2.5791092e-07 3.7143949e-07 1.4387095e-07 2.5842233e-07 -396.74936 0 1047500 -396.74936 -396.74936 -6.5910716e-09 -1.0418556e-08 -5.3742427e-09 -3.9804159e-09 -396.74936 0 1047517 -396.74936 -396.74936 -3.3593543e-09 1.3672083e-08 -8.0723151e-09 -1.5677831e-08 -396.74936 0 Loop time of 0.57375 on 1 procs for 586 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.748552067 -396.749362166 -396.749362166 Force two-norm initial, final = 0.624423 1.96276e-11 Force max component initial, final = 0.463201 1.36796e-11 Final line search alpha, max atom move = 1 1.36796e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48081 | 0.48081 | 0.48081 | 0.0 | 83.80 Neigh | 0.022387 | 0.022387 | 0.022387 | 0.0 | 3.90 Comm | 0.017949 | 0.017949 | 0.017949 | 0.0 | 3.13 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.10 Other | | 0.05193 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 44 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 : 1047517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047517 -396.67811 -396.67811 221.93947 368.51404 -233.53103 530.83539 -396.67811 0 1047600 -396.67933 -396.67933 -8.7553522 -2.4905879 -2.638557 -21.136912 -396.67933 0 1047700 -396.67935 -396.67935 -0.34722377 -0.43058432 -0.25305669 -0.35803031 -396.67935 0 1047800 -396.67935 -396.67935 -0.071303122 0.21016742 -0.24446326 -0.17961353 -396.67935 0 1047900 -396.67935 -396.67935 -0.027877819 -0.032432809 -0.029247052 -0.021953597 -396.67935 0 1048000 -396.67935 -396.67935 -2.1421411e-05 -6.2727474e-05 -1.1587019e-05 1.0050259e-05 -396.67935 0 1048100 -396.67935 -396.67935 -1.9005952e-06 -8.1740437e-06 5.3103634e-06 -2.8381054e-06 -396.67935 0 1048200 -396.67935 -396.67935 -2.1857378e-09 -7.8544825e-09 1.6405177e-08 -1.5107908e-08 -396.67935 0 1048300 -396.67935 -396.67935 -1.293669e-09 -1.3168727e-09 -9.0386363e-10 -1.6602708e-09 -396.67935 0 1048324 -396.67935 -396.67935 -5.4775968e-09 -3.6054998e-09 -5.2459273e-09 -7.5813631e-09 -396.67935 0 Loop time of 0.788466 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.678106695 -396.67934614 -396.67934614 Force two-norm initial, final = 0.610668 8.71597e-12 Force max component initial, final = 0.463256 6.61579e-12 Final line search alpha, max atom move = 1 6.61579e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65938 | 0.65938 | 0.65938 | 0.0 | 83.63 Neigh | 0.031709 | 0.031709 | 0.031709 | 0.0 | 4.02 Comm | 0.024259 | 0.024259 | 0.024259 | 0.0 | 3.08 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.10 Other | | 0.07218 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 69 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 : 1048324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048324 -396.58371 -396.58371 160.43428 148.05714 -240.54219 573.7879 -396.58371 0 1048400 -396.58501 -396.58501 0.39749919 4.826685 -20.424516 16.790329 -396.58501 0 1048500 -396.58503 -396.58503 1.6907406 1.5804761 1.8671734 1.6245723 -396.58503 0 1048600 -396.58503 -396.58503 0.27999001 -0.15917482 -0.47959642 1.4787413 -396.58503 0 1048700 -396.58503 -396.58503 -0.10586319 0.02826891 -0.20129464 -0.14456383 -396.58503 0 1048800 -396.58503 -396.58503 -0.022079709 -0.046353198 -0.035684778 0.015798849 -396.58503 0 Loop time of 0.474559 on 1 procs for 476 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 = -396.583705988 -396.585029664 -396.585029664 Force two-norm initial, final = 0.571817 6.32269e-05 Force max component initial, final = 0.500835 4.04639e-05 Final line search alpha, max atom move = 1 4.04639e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38993 | 0.38993 | 0.38993 | 0.0 | 82.17 Neigh | 0.025489 | 0.025489 | 0.025489 | 0.0 | 5.37 Comm | 0.015429 | 0.015429 | 0.015429 | 0.0 | 3.25 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.09 Other | | 0.04315 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048800 -396.46554 -396.46554 121.8791 -49.734527 -216.344 631.71582 -396.46554 0 1048900 -396.46726 -396.46726 -0.22504855 0.7404503 0.74444823 -2.1600442 -396.46726 0 1049000 -396.46727 -396.46727 1.0859471 1.3734919 0.91982791 0.9645214 -396.46727 0 1049100 -396.46727 -396.46727 0.46836451 0.33994727 0.77779654 0.28734971 -396.46727 0 1049200 -396.46727 -396.46727 0.037200928 -0.05039636 0.11489962 0.047099521 -396.46727 0 1049300 -396.46727 -396.46727 2.7478486e-05 -0.0007576947 -0.0024224105 0.0032625407 -396.46727 0 1049400 -396.46727 -396.46727 0.00033717854 -0.00026967175 0.00064508834 0.00063611904 -396.46727 0 1049500 -396.46727 -396.46727 0.00010657813 0.00021099581 0.00022247554 -0.00011373696 -396.46727 0 1049573 -396.46727 -396.46727 2.1909877e-08 -7.4027679e-08 4.8238315e-07 -3.4262584e-07 -396.46727 0 Loop time of 0.704852 on 1 procs for 773 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.465540465 -396.467267175 -396.467267175 Force two-norm initial, final = 0.601952 5.28425e-10 Force max component initial, final = 0.551476 4.21215e-10 Final line search alpha, max atom move = 1 4.21215e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59644 | 0.59644 | 0.59644 | 0.0 | 84.62 Neigh | 0.020822 | 0.020822 | 0.020822 | 0.0 | 2.95 Comm | 0.022221 | 0.022221 | 0.022221 | 0.0 | 3.15 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.09 Other | | 0.06457 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049573 -396.32925 -396.32925 127.40217 -199.99231 -175.54402 757.74283 -396.32925 0 1049600 -396.33214 -396.33214 -8.2383697 15.592137 -6.9882844 -33.318962 -396.33214 0 1049700 -396.33238 -396.33238 -0.73233057 3.6276038 -0.65416381 -5.1704317 -396.33238 0 1049800 -396.33238 -396.33238 -0.084805858 -0.43827743 4.0448374 -3.8609775 -396.33238 0 1049900 -396.33239 -396.33239 0.69099228 0.26030786 1.1511797 0.66148926 -396.33239 0 1050000 -396.33239 -396.33239 0.00055730065 -0.010843196 0.0013274427 0.011187656 -396.33239 0 1050100 -396.33239 -396.33239 -0.00058247591 -0.00098378074 -0.0015137513 0.00075010433 -396.33239 0 1050200 -396.33239 -396.33239 -7.1383693e-06 -6.6979706e-05 5.8073936e-05 -1.2509338e-05 -396.33239 0 1050300 -396.33239 -396.33239 9.5584519e-09 1.8469065e-07 2.2491171e-07 -3.80927e-07 -396.33239 0 1050400 -396.33239 -396.33239 3.5782705e-09 2.0581961e-09 4.3268362e-09 4.3497792e-09 -396.33239 0 1050458 -396.33239 -396.33239 -4.1809452e-11 -2.3448169e-09 -7.8103894e-10 3.0004275e-09 -396.33239 0 Loop time of 0.842147 on 1 procs for 885 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.329246875 -396.332385314 -396.332385314 Force two-norm initial, final = 0.726472 4.24445e-12 Force max component initial, final = 0.66158 2.619e-12 Final line search alpha, max atom move = 1 2.619e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70422 | 0.70422 | 0.70422 | 0.0 | 83.62 Neigh | 0.03297 | 0.03297 | 0.03297 | 0.0 | 3.92 Comm | 0.026204 | 0.026204 | 0.026204 | 0.0 | 3.11 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.10 Other | | 0.07776 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050458 -396.18606 -396.18606 125.52023 -319.79674 -142.41699 838.77442 -396.18606 0 1050500 -396.19036 -396.19036 80.652949 9.6407882 155.55247 76.765588 -396.19036 0 1050600 -396.19054 -396.19054 0.47171999 3.3055392 1.1656572 -3.0560364 -396.19054 0 1050700 -396.19055 -396.19055 3.356682 3.3884137 4.4915898 2.1900426 -396.19055 0 1050800 -396.19055 -396.19055 0.025069925 -0.14094121 0.37225628 -0.1561053 -396.19055 0 1050900 -396.19055 -396.19055 -0.0025455585 -0.0016119544 -0.0015564248 -0.0044682962 -396.19055 0 1051000 -396.19055 -396.19055 -1.3005338e-05 -1.1770102e-05 -1.0656606e-05 -1.6589305e-05 -396.19055 0 1051100 -396.19055 -396.19055 -7.7975068e-09 5.0300124e-07 -3.4566002e-07 -1.8073373e-07 -396.19055 0 1051187 -396.19055 -396.19055 -1.1361532e-09 -3.980054e-09 -7.9368201e-10 1.3652764e-09 -396.19055 0 Loop time of 0.727591 on 1 procs for 729 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.18606154 -396.190546524 -396.190546524 Force two-norm initial, final = 0.825321 8.77194e-12 Force max component initial, final = 0.732464 3.4774e-12 Final line search alpha, max atom move = 1 3.4774e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61107 | 0.61107 | 0.61107 | 0.0 | 83.99 Neigh | 0.031582 | 0.031582 | 0.031582 | 0.0 | 4.34 Comm | 0.021369 | 0.021369 | 0.021369 | 0.0 | 2.94 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.09 Other | | 0.06277 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051187 -396.04382 -396.04382 90.129543 -378.61493 -110.99904 760.00261 -396.04382 0 1051200 -396.04723 -396.04723 68.855309 3.74504 172.99933 29.821559 -396.04723 0 1051300 -396.0479 -396.0479 -2.4965331 -4.5453792 4.4203074 -7.3645275 -396.0479 0 1051400 -396.04792 -396.04792 -0.95674326 -0.48795914 -1.7461386 -0.63613209 -396.04792 0 1051500 -396.04792 -396.04792 -0.24345363 -0.1454834 -0.26229351 -0.32258399 -396.04792 0 1051600 -396.04792 -396.04792 0.069007735 0.081290708 0.0467334 0.078999096 -396.04792 0 1051700 -396.04792 -396.04792 0.00031312893 0.00044009721 0.00037103205 0.00012825755 -396.04792 0 1051800 -396.04792 -396.04792 7.7726206e-06 4.9379194e-05 -8.1111743e-05 5.505041e-05 -396.04792 0 1051900 -396.04792 -396.04792 -3.7509399e-07 -3.8262523e-07 -4.3930337e-07 -3.0335336e-07 -396.04792 0 1052000 -396.04792 -396.04792 5.4413248e-10 -2.7530441e-09 -1.1787469e-09 5.5641884e-09 -396.04792 0 1052064 -396.04792 -396.04792 -1.7566644e-09 -9.0800516e-09 -4.6662111e-09 8.4762696e-09 -396.04792 0 Loop time of 0.821535 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.043823828 -396.047922693 -396.047922693 Force two-norm initial, final = 0.778966 1.20708e-11 Force max component initial, final = 0.663827 7.93512e-12 Final line search alpha, max atom move = 1 7.93512e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68706 | 0.68706 | 0.68706 | 0.0 | 83.63 Neigh | 0.031789 | 0.031789 | 0.031789 | 0.0 | 3.87 Comm | 0.025642 | 0.025642 | 0.025642 | 0.0 | 3.12 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.10 Other | | 0.07605 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052064 -396.08437 -396.08437 -45.702653 -48.215419 117.50601 -206.39855 -396.08437 0 1052100 -396.08461 -396.08461 6.3557152 21.988663 21.767175 -24.688692 -396.08461 0 1052200 -396.08462 -396.08462 1.811699 1.757112 4.129359 -0.45137409 -396.08462 0 1052300 -396.08462 -396.08462 1.4493175 -0.24846553 3.0080839 1.5883341 -396.08462 0 1052400 -396.08462 -396.08462 0.50242525 -0.2231463 1.010607 0.71981501 -396.08462 0 1052500 -396.08462 -396.08462 0.038324918 -0.045043897 -0.056497654 0.2165163 -396.08462 0 1052600 -396.08462 -396.08462 0.0032363627 0.00018941506 -0.0069138933 0.016433566 -396.08462 0 1052700 -396.08462 -396.08462 0.00058792616 0.00060175749 -0.0012443559 0.0024063769 -396.08462 0 1052800 -396.08462 -396.08462 -2.7549913e-06 -3.3150607e-06 -2.281695e-06 -2.6682182e-06 -396.08462 0 1052847 -396.08462 -396.08462 2.4288865e-08 2.9735393e-08 3.9863798e-08 3.267405e-09 -396.08462 0 Loop time of 0.697479 on 1 procs for 783 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.084373248 -396.084622384 -396.084622384 Force two-norm initial, final = 0.217988 8.90384e-11 Force max component initial, final = 0.180318 3.48219e-11 Final line search alpha, max atom move = 1 3.48219e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59505 | 0.59505 | 0.59505 | 0.0 | 85.32 Neigh | 0.014662 | 0.014662 | 0.014662 | 0.0 | 2.10 Comm | 0.021253 | 0.021253 | 0.021253 | 0.0 | 3.05 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.10 Other | | 0.06566 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1052847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052847 -395.94616 -395.94616 84.288188 -371.13089 -53.363119 677.35858 -395.94616 0 1052900 -395.94947 -395.94947 57.818143 -7.9897899 187.78074 -6.3365199 -395.94947 0 1053000 -395.94956 -395.94956 -1.8109843 -5.2799852 1.398573 -1.5515407 -395.94956 0 1053100 -395.94956 -395.94956 -0.42960299 -0.23420964 -0.71177162 -0.3428277 -395.94956 0 1053200 -395.94956 -395.94956 -0.00037833109 -0.0092831005 0.00049527258 0.0076528346 -395.94956 0 1053300 -395.94956 -395.94956 1.3396425e-07 -8.4496168e-09 1.0194397e-07 3.0839839e-07 -395.94956 0 1053400 -395.94956 -395.94956 -3.7835591e-08 -3.521432e-08 -2.1490348e-08 -5.6802104e-08 -395.94956 0 1053494 -395.94956 -395.94956 1.2555134e-09 2.5180074e-09 -3.5103494e-10 1.5995678e-09 -395.94956 0 Loop time of 0.612736 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.946163267 -395.949562688 -395.949562688 Force two-norm initial, final = 0.705455 2.86944e-12 Force max component initial, final = 0.59173 2.20074e-12 Final line search alpha, max atom move = 1 2.20074e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51142 | 0.51142 | 0.51142 | 0.0 | 83.47 Neigh | 0.0248 | 0.0248 | 0.0248 | 0.0 | 4.05 Comm | 0.019092 | 0.019092 | 0.019092 | 0.0 | 3.12 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.10 Other | | 0.05671 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053494 -395.82005 -395.82005 103.42087 -312.08973 -1.711743 624.06409 -395.82005 0 1053500 -395.82212 -395.82212 -56.108065 -36.463998 -80.237669 -51.622529 -395.82212 0 1053600 -395.8231 -395.8231 -26.719656 -41.403829 -26.557163 -12.197976 -395.8231 0 1053700 -395.82311 -395.82311 0.18549513 -0.37622385 3.2187327 -2.2860234 -395.82311 0 1053800 -395.82311 -395.82311 -0.015005059 -0.020512527 0.018234659 -0.042737309 -395.82311 0 1053900 -395.82311 -395.82311 -5.1499145e-05 -9.4811951e-05 -0.00027699873 0.00021731324 -395.82311 0 1054000 -395.82311 -395.82311 1.0563711e-07 1.4556231e-07 1.0163786e-07 6.9711167e-08 -395.82311 0 1054009 -395.82311 -395.82311 5.4241566e-08 1.2822744e-07 1.551172e-07 -1.2061994e-07 -395.82311 0 Loop time of 0.51535 on 1 procs for 515 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 = -395.820053274 -395.82310938 -395.82310938 Force two-norm initial, final = 0.637844 2.15206e-10 Force max component initial, final = 0.545281 1.35553e-10 Final line search alpha, max atom move = 1 1.35553e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42476 | 0.42476 | 0.42476 | 0.0 | 82.42 Neigh | 0.028409 | 0.028409 | 0.028409 | 0.0 | 5.51 Comm | 0.015818 | 0.015818 | 0.015818 | 0.0 | 3.07 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.10 Other | | 0.04573 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054009 -395.70891 -395.70891 127.09866 -244.95521 43.359555 582.89162 -395.70891 0 1054100 -395.71158 -395.71158 5.9587341 2.5381893 3.6758923 11.662121 -395.71158 0 1054200 -395.71159 -395.71159 0.036307628 0.46332548 0.16728727 -0.52168987 -395.71159 0 1054300 -395.71159 -395.71159 -0.39189414 0.031901992 -0.3204459 -0.8871385 -395.71159 0 1054400 -395.71159 -395.71159 0.011644093 0.24682376 -0.57303707 0.36114559 -395.71159 0 1054500 -395.71159 -395.71159 0.001753471 -0.001807047 -0.0039177117 0.010985172 -395.71159 0 1054600 -395.71159 -395.71159 2.2379772e-05 -0.00010865636 -0.00074292074 0.00091871641 -395.71159 0 1054700 -395.71159 -395.71159 8.9522827e-06 5.2673801e-06 9.233698e-06 1.235577e-05 -395.71159 0 1054712 -395.71159 -395.71159 9.7098997e-06 5.1101339e-06 1.7056435e-05 6.9631307e-06 -395.71159 0 Loop time of 0.687622 on 1 procs for 703 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.708911266 -395.711588892 -395.711588892 Force two-norm initial, final = 0.579362 1.832e-08 Force max component initial, final = 0.509424 1.49091e-08 Final line search alpha, max atom move = 1 1.49091e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57869 | 0.57869 | 0.57869 | 0.0 | 84.16 Neigh | 0.026135 | 0.026135 | 0.026135 | 0.0 | 3.80 Comm | 0.020559 | 0.020559 | 0.020559 | 0.0 | 2.99 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.10 Other | | 0.06143 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054712 -395.618 -395.618 132.55028 -213.77724 78.271593 533.15647 -395.618 0 1054800 -395.62013 -395.62013 -0.26327475 5.2941203 -10.55244 4.4684955 -395.62013 0 1054900 -395.62014 -395.62014 0.70103152 -0.32045424 0.94179048 1.4817583 -395.62014 0 1055000 -395.62014 -395.62014 0.0032216745 0.027507919 -0.0066232504 -0.011219645 -395.62014 0 1055100 -395.62014 -395.62014 0.001289964 0.0012072416 0.0013524706 0.0013101798 -395.62014 0 1055200 -395.62014 -395.62014 6.4937798e-09 1.5080683e-08 -1.0374205e-08 1.4774861e-08 -395.62014 0 1055215 -395.62014 -395.62014 -6.8446939e-09 2.2636933e-09 -4.6937089e-10 -2.2328404e-08 -395.62014 0 Loop time of 0.502822 on 1 procs for 503 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 = -395.618000144 -395.620139785 -395.620139785 Force two-norm initial, final = 0.527001 2.75294e-11 Force max component initial, final = 0.46608 1.95181e-11 Final line search alpha, max atom move = 1 1.95181e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42111 | 0.42111 | 0.42111 | 0.0 | 83.75 Neigh | 0.021277 | 0.021277 | 0.021277 | 0.0 | 4.23 Comm | 0.015033 | 0.015033 | 0.015033 | 0.0 | 2.99 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.10 Other | | 0.0448 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055215 -395.5495 -395.5495 82.971726 -288.48683 98.374139 439.02787 -395.5495 0 1055300 -395.55082 -395.55082 -18.484551 -19.173805 -14.553037 -21.726811 -395.55082 0 1055400 -395.55083 -395.55083 -2.0369129 0.37007548 -2.2932247 -4.1875894 -395.55083 0 1055500 -395.55084 -395.55084 -0.17278717 1.2082273 -1.3135707 -0.41301811 -395.55084 0 1055600 -395.55084 -395.55084 1.4068214 1.9936582 1.0083145 1.2184915 -395.55084 0 1055700 -395.55084 -395.55084 0.00073375099 -0.008366871 0.0015984244 0.0089696996 -395.55084 0 1055800 -395.55084 -395.55084 5.9467206e-05 2.4082884e-05 5.75058e-05 9.6812934e-05 -395.55084 0 1055900 -395.55084 -395.55084 6.4149026e-08 8.2276555e-07 3.701963e-07 -1.0005148e-06 -395.55084 0 1056000 -395.55084 -395.55084 -3.0364413e-09 -3.3767413e-08 6.0736588e-08 -3.6078499e-08 -395.55084 0 1056036 -395.55084 -395.55084 -3.3752788e-08 -6.1230822e-08 8.9572662e-09 -4.8984808e-08 -395.55084 0 Loop time of 0.826669 on 1 procs for 821 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 = -395.549497215 -395.55083593 -395.55083593 Force two-norm initial, final = 0.479342 7.06105e-11 Force max component initial, final = 0.383898 5.35642e-11 Final line search alpha, max atom move = 1 5.35642e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69868 | 0.69868 | 0.69868 | 0.0 | 84.52 Neigh | 0.028469 | 0.028469 | 0.028469 | 0.0 | 3.44 Comm | 0.024634 | 0.024634 | 0.024634 | 0.0 | 2.98 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.10 Other | | 0.07389 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 63 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 : 1056036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056036 -395.50228 -395.50228 23.681961 -346.40379 97.444058 320.00561 -395.50228 0 1056100 -395.50289 -395.50289 10.475027 18.053417 5.6574987 7.714165 -395.50289 0 1056200 -395.5029 -395.5029 4.6375213 4.3379669 7.9725681 1.602029 -395.5029 0 1056300 -395.50291 -395.50291 3.7500354 4.8131075 6.0910895 0.34590911 -395.50291 0 1056400 -395.50292 -395.50292 2.2962262 1.979167 1.9776494 2.9318622 -395.50292 0 1056500 -395.50292 -395.50292 1.4014606 0.74450643 1.4525499 2.0073255 -395.50292 0 1056600 -395.50292 -395.50292 0.66008598 0.83893611 -0.37785416 1.519176 -395.50292 0 1056700 -395.50292 -395.50292 0.29207447 0.25443957 0.19309665 0.42868719 -395.50292 0 1056800 -395.50292 -395.50292 0.31712401 0.1623525 0.55454419 0.23447534 -395.50292 0 1056900 -395.50292 -395.50292 0.00045054316 0.0012020056 0.00084621655 -0.00069659269 -395.50292 0 1057000 -395.50292 -395.50292 1.6309977e-05 8.6306519e-05 5.7681996e-05 -9.5058582e-05 -395.50292 0 1057100 -395.50292 -395.50292 -6.1146765e-07 5.4143675e-06 2.4323365e-06 -9.681107e-06 -395.50292 0 1057200 -395.50292 -395.50292 2.6920578e-08 4.9416548e-08 3.145543e-08 -1.1024298e-10 -395.50292 0 1057300 -395.50292 -395.50292 4.4557909e-09 1.7539249e-09 6.1314843e-09 5.4819635e-09 -395.50292 0 1057329 -395.50292 -395.50292 -4.3449369e-09 -7.9414267e-09 -7.9688125e-09 2.8754286e-09 -395.50292 0 Loop time of 1.2968 on 1 procs for 1293 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.502277587 -395.502921403 -395.502921403 Force two-norm initial, final = 0.42634 1.11328e-11 Force max component initial, final = 0.302968 6.96965e-12 Final line search alpha, max atom move = 1 6.96965e-12 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1208 | 1.1208 | 1.1208 | 0.0 | 86.43 Neigh | 0.020738 | 0.020738 | 0.020738 | 0.0 | 1.60 Comm | 0.036469 | 0.036469 | 0.036469 | 0.0 | 2.81 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.02 Modify | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.10 Other | | 0.1173 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057329 -395.4766 -395.4766 20.759714 -219.05659 69.330693 212.00504 -395.4766 0 1057400 -395.47683 -395.47683 -7.5916406 0.40336108 -27.837217 4.6589337 -395.47683 0 1057500 -395.47684 -395.47684 3.5504169 6.6170904 2.157947 1.8762134 -395.47684 0 1057600 -395.47684 -395.47684 -0.060014036 -0.15240364 0.13782589 -0.16546436 -395.47684 0 1057700 -395.47684 -395.47684 0.021996522 0.035417072 0.081224791 -0.050652296 -395.47684 0 1057800 -395.47684 -395.47684 -0.00048565934 -0.00051758158 -0.00060114676 -0.00033824968 -395.47684 0 1057900 -395.47684 -395.47684 3.4036603e-06 0.0001038685 -0.00019484521 0.00010118769 -395.47684 0 1058000 -395.47684 -395.47684 5.2803215e-06 8.0431663e-06 6.024865e-06 1.7729332e-06 -395.47684 0 1058100 -395.47684 -395.47684 2.0505189e-08 -3.1562704e-09 7.2476659e-08 -7.8048228e-09 -395.47684 0 1058200 -395.47684 -395.47684 -1.3093547e-08 -1.5388289e-08 -3.0037363e-08 6.1450105e-09 -395.47684 0 1058223 -395.47684 -395.47684 8.2858742e-09 1.7839405e-08 -4.6952006e-09 1.1713418e-08 -395.47684 0 Loop time of 0.898828 on 1 procs for 894 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.476598777 -395.476844229 -395.476844229 Force two-norm initial, final = 0.27592 1.91751e-11 Force max component initial, final = 0.191613 1.56081e-11 Final line search alpha, max atom move = 1 1.56081e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77101 | 0.77101 | 0.77101 | 0.0 | 85.78 Neigh | 0.021241 | 0.021241 | 0.021241 | 0.0 | 2.36 Comm | 0.025351 | 0.025351 | 0.025351 | 0.0 | 2.82 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.10 Other | | 0.08016 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058223 -395.47369 -395.47369 29.759484 -9.6176145 13.878633 85.017432 -395.47369 0 1058300 -395.47372 -395.47372 -2.0650469 -5.8489916 3.8712286 -4.2173777 -395.47372 0 1058400 -395.47373 -395.47373 -2.3206519 -4.2317416 -2.856789 0.12657485 -395.47373 0 1058500 -395.47373 -395.47373 -0.9782302 -1.1587301 -0.086418702 -1.6895418 -395.47373 0 1058600 -395.47373 -395.47373 0.0044440306 -0.4083435 0.48666397 -0.064988387 -395.47373 0 1058700 -395.47373 -395.47373 0.066743503 0.11369048 0.032064187 0.054475845 -395.47373 0 1058734 -395.47373 -395.47373 0.022198164 0.027639139 0.022300366 0.016654987 -395.47373 0 Loop time of 0.478304 on 1 procs for 511 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.473691226 -395.473727744 -395.473727744 Force two-norm initial, final = 0.0768711 3.4774e-05 Force max component initial, final = 0.0743727 2.41799e-05 Final line search alpha, max atom move = 1 2.41799e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41554 | 0.41554 | 0.41554 | 0.0 | 86.88 Neigh | 0.0073245 | 0.0073245 | 0.0073245 | 0.0 | 1.53 Comm | 0.01328 | 0.01328 | 0.01328 | 0.0 | 2.78 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.09 Other | | 0.04162 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1058734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058734 -395.49379 -395.49379 28.986555 194.64283 -41.032058 -66.651104 -395.49379 0 1058800 -395.49387 -395.49387 -1.9518426 3.9891382 -1.1473785 -8.6972876 -395.49387 0 1058900 -395.49387 -395.49387 -0.50757908 -0.46540074 -0.64353859 -0.41379791 -395.49387 0 1059000 -395.49387 -395.49387 -0.42859503 -0.71895685 -0.12782378 -0.43900447 -395.49387 0 1059100 -395.49387 -395.49387 0.006148699 0.0025122297 0.01544703 0.00048683728 -395.49387 0 1059200 -395.49387 -395.49387 0.00018929686 0.00027150501 -0.00024267203 0.00053905759 -395.49387 0 1059300 -395.49387 -395.49387 7.1274567e-06 1.0709355e-05 6.6845696e-06 3.988446e-06 -395.49387 0 1059400 -395.49387 -395.49387 8.2978063e-07 6.9297777e-07 9.3739866e-07 8.5896547e-07 -395.49387 0 1059500 -395.49387 -395.49387 -2.7038833e-09 -5.1072963e-09 -1.767347e-09 -1.2370068e-09 -395.49387 0 1059600 -395.49387 -395.49387 5.9552323e-09 5.8298661e-09 1.6740946e-09 1.0361736e-08 -395.49387 0 1059615 -395.49387 -395.49387 -5.2187205e-09 -3.797575e-09 -3.5656659e-09 -8.2929207e-09 -395.49387 0 Loop time of 0.95001 on 1 procs for 881 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 = -395.493788363 -395.493870577 -395.493870577 Force two-norm initial, final = 0.185152 8.97028e-12 Force max component initial, final = 0.170279 7.25529e-12 Final line search alpha, max atom move = 1 7.25529e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82674 | 0.82674 | 0.82674 | 0.0 | 87.02 Neigh | 0.0078979 | 0.0078979 | 0.0078979 | 0.0 | 0.83 Comm | 0.026318 | 0.026318 | 0.026318 | 0.0 | 2.77 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.10 Other | | 0.08791 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1059615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059615 -395.53638 -395.53638 1.7329759 318.34453 -71.160367 -241.98523 -395.53638 0 1059700 -395.53684 -395.53684 -5.9376508 -1.5783035 -6.7150324 -9.5196164 -395.53684 0 1059800 -395.53684 -395.53684 -1.9600959 -2.867847 -1.6859534 -1.3264872 -395.53684 0 1059900 -395.53684 -395.53684 -0.26288875 0.074179872 -1.1562238 0.29337767 -395.53684 0 1060000 -395.53684 -395.53684 0.086847859 0.46828628 0.99683296 -1.2045757 -395.53684 0 1060100 -395.53684 -395.53684 0.0020848583 -0.0058210615 0.0013352331 0.010740403 -395.53684 0 1060200 -395.53684 -395.53684 -0.00072880777 0.0025562885 -0.00099804882 -0.003744663 -395.53684 0 1060300 -395.53684 -395.53684 0.00011042228 -4.463539e-05 7.4188619e-05 0.0003017136 -395.53684 0 1060400 -395.53684 -395.53684 3.3165245e-06 3.7271253e-06 3.6017771e-06 2.6206711e-06 -395.53684 0 1060408 -395.53684 -395.53684 1.0685071e-07 1.3656858e-07 9.0812557e-08 9.3170979e-08 -395.53684 0 Loop time of 0.830744 on 1 procs for 793 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.536382282 -395.536840303 -395.536840303 Force two-norm initial, final = 0.359753 6.36634e-10 Force max component initial, final = 0.278494 1.55178e-10 Final line search alpha, max atom move = 1 1.55178e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71481 | 0.71481 | 0.71481 | 0.0 | 86.04 Neigh | 0.017224 | 0.017224 | 0.017224 | 0.0 | 2.07 Comm | 0.023236 | 0.023236 | 0.023236 | 0.0 | 2.80 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.10 Other | | 0.07448 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1060408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060408 -395.60162 -395.60162 -87.890927 266.53739 -76.668982 -453.54119 -395.60162 0 1060500 -395.60294 -395.60294 -5.9116424 -5.3953543 -5.1473294 -7.1922434 -395.60294 0 1060600 -395.60297 -395.60297 0.18859055 0.82370382 0.35804685 -0.61597904 -395.60297 0 1060700 -395.60297 -395.60297 -0.22366054 -0.24811363 0.0019423604 -0.42481036 -395.60297 0 1060800 -395.60297 -395.60297 -0.0017371966 -0.019622494 0.010029464 0.0043814402 -395.60297 0 1060900 -395.60297 -395.60297 0.00865639 0.011231795 0.010535031 0.0042023442 -395.60297 0 1061000 -395.60297 -395.60297 -0.00080431266 -0.00075620933 -0.00083746921 -0.00081925946 -395.60297 0 1061100 -395.60297 -395.60297 2.2992982e-05 1.7518813e-05 8.8864572e-06 4.2573675e-05 -395.60297 0 1061200 -395.60297 -395.60297 6.7484558e-08 5.1724631e-08 7.5237387e-08 7.5491655e-08 -395.60297 0 1061209 -395.60297 -395.60297 -5.6993382e-08 9.9450998e-08 -5.1855898e-08 -2.1857524e-07 -395.60297 0 Loop time of 0.810734 on 1 procs for 801 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 = -395.601624069 -395.602972608 -395.602972608 Force two-norm initial, final = 0.475695 2.20995e-10 Force max component initial, final = 0.39673 1.91215e-10 Final line search alpha, max atom move = 1 1.91215e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68828 | 0.68828 | 0.68828 | 0.0 | 84.90 Neigh | 0.028453 | 0.028453 | 0.028453 | 0.0 | 3.51 Comm | 0.022895 | 0.022895 | 0.022895 | 0.0 | 2.82 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.10 Other | | 0.07014 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 60 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 : 1061209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061209 -395.69184 -395.69184 -188.45256 147.35751 -63.636142 -649.07904 -395.69184 0 1061300 -395.69439 -395.69439 -7.5974841 15.141854 -26.394872 -11.539434 -395.69439 0 1061400 -395.69442 -395.69442 -0.028484969 -1.2319267 0.77065832 0.37581352 -395.69442 0 1061500 -395.69442 -395.69442 1.3228784 -0.86925358 1.7487927 3.089096 -395.69442 0 1061600 -395.69442 -395.69442 0.005172565 0.051637744 -0.047730527 0.011610478 -395.69442 0 1061700 -395.69442 -395.69442 0.00039151873 5.516393e-05 -0.00098301789 0.0021024102 -395.69442 0 1061800 -395.69442 -395.69442 1.2588661e-05 2.6862011e-05 -1.4115649e-05 2.5019622e-05 -395.69442 0 1061900 -395.69442 -395.69442 5.1777201e-07 -8.8771824e-06 4.0792823e-06 6.3512161e-06 -395.69442 0 1062000 -395.69442 -395.69442 -1.4309781e-08 -1.0596896e-08 -2.4598615e-08 -7.7338336e-09 -395.69442 0 1062026 -395.69442 -395.69442 4.3774382e-09 3.2388581e-09 4.4485355e-09 5.444921e-09 -395.69442 0 Loop time of 0.816139 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 = -395.69184021 -395.694419234 -395.694419234 Force two-norm initial, final = 0.60268 7.19541e-12 Force max component initial, final = 0.567653 4.7622e-12 Final line search alpha, max atom move = 1 4.7622e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6796 | 0.6796 | 0.6796 | 0.0 | 83.27 Neigh | 0.044581 | 0.044581 | 0.044581 | 0.0 | 5.46 Comm | 0.023643 | 0.023643 | 0.023643 | 0.0 | 2.90 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.09 Other | | 0.06739 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062026 -395.80709 -395.80709 -209.1938 158.3878 -35.619761 -750.34944 -395.80709 0 1062100 -395.81042 -395.81042 1.8097038 1.8039053 -5.0363264 8.6615324 -395.81042 0 1062200 -395.81044 -395.81044 0.33647847 0.14684667 0.049984022 0.81260473 -395.81044 0 1062300 -395.81044 -395.81044 -0.0016405913 -0.0025643343 -0.00011088692 -0.0022465527 -395.81044 0 1062400 -395.81044 -395.81044 -1.1900178e-06 -7.537735e-05 6.9193763e-05 2.6135328e-06 -395.81044 0 1062500 -395.81044 -395.81044 -3.5110006e-08 -4.1828021e-08 -7.7811084e-08 1.4309087e-08 -395.81044 0 1062600 -395.81044 -395.81044 -5.3428739e-08 -8.1961237e-08 -4.2510472e-08 -3.581451e-08 -395.81044 0 1062700 -395.81044 -395.81044 2.1619615e-09 -2.188063e-10 7.8665861e-09 -1.1618952e-09 -395.81044 0 1062742 -395.81044 -395.81044 -1.6395744e-09 -1.5799714e-09 -1.9877642e-09 -1.3509878e-09 -395.81044 0 Loop time of 0.710608 on 1 procs for 716 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 = -395.80709488 -395.810444142 -395.810444142 Force two-norm initial, final = 0.694083 3.03617e-12 Force max component initial, final = 0.656008 1.73735e-12 Final line search alpha, max atom move = 1 1.73735e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59521 | 0.59521 | 0.59521 | 0.0 | 83.76 Neigh | 0.03505 | 0.03505 | 0.03505 | 0.0 | 4.93 Comm | 0.020509 | 0.020509 | 0.020509 | 0.0 | 2.89 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.09 Other | | 0.05907 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062742 -395.94209 -395.94209 -175.19477 247.37904 3.569971 -776.53333 -395.94209 0 1062800 -395.94557 -395.94557 25.479034 26.037892 5.4872751 44.911933 -395.94557 0 1062900 -395.94568 -395.94568 3.317615 3.716684 -0.74089859 6.9770596 -395.94568 0 1063000 -395.94568 -395.94568 1.2403435 1.1002222 0.71129863 1.9095097 -395.94568 0 1063100 -395.94568 -395.94568 -0.59431248 -0.62151003 0.98349955 -2.1449269 -395.94568 0 1063200 -395.94568 -395.94568 -0.26604686 -0.3183572 -0.050106609 -0.42967678 -395.94568 0 1063300 -395.94568 -395.94568 -0.00045399414 0.0011744552 -0.00092805343 -0.0016083842 -395.94568 0 1063400 -395.94568 -395.94568 1.9770385e-06 9.9036106e-06 7.848145e-06 -1.182064e-05 -395.94568 0 1063500 -395.94568 -395.94568 1.3321208e-08 -1.2499081e-08 1.0448298e-08 4.2014406e-08 -395.94568 0 1063584 -395.94568 -395.94568 8.6696755e-09 1.3495332e-08 1.234268e-08 1.7101399e-10 -395.94568 0 Loop time of 0.819194 on 1 procs for 842 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.9420855 -395.945678414 -395.945678414 Force two-norm initial, final = 0.738408 1.6814e-11 Force max component initial, final = 0.678682 1.17893e-11 Final line search alpha, max atom move = 1 1.17893e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69681 | 0.69681 | 0.69681 | 0.0 | 85.06 Neigh | 0.03038 | 0.03038 | 0.03038 | 0.0 | 3.71 Comm | 0.022975 | 0.022975 | 0.022975 | 0.0 | 2.80 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.10 Other | | 0.06808 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063584 -396.08852 -396.08852 -122.24168 349.62722 50.041444 -766.39372 -396.08852 0 1063600 -396.09168 -396.09168 -23.733104 -132.43475 136.15425 -74.918817 -396.09168 0 1063700 -396.09207 -396.09207 -11.13926 -26.746479 24.434117 -31.105419 -396.09207 0 1063800 -396.0921 -396.0921 -7.2481355 -6.9116523 -2.7204521 -12.112302 -396.0921 0 1063900 -396.0921 -396.0921 0.29997125 0.0051470031 1.2055016 -0.3107349 -396.0921 0 1064000 -396.0921 -396.0921 -0.054253377 0.15549175 -0.23138852 -0.086863357 -396.0921 0 1064100 -396.0921 -396.0921 0.00025554064 0.0015253766 -0.00066954446 -8.9210276e-05 -396.0921 0 1064200 -396.0921 -396.0921 5.6594676e-07 1.9513838e-06 -1.0991283e-06 8.4558484e-07 -396.0921 0 1064300 -396.0921 -396.0921 4.472623e-08 -2.3476911e-07 -1.3251325e-08 3.8219912e-07 -396.0921 0 1064400 -396.0921 -396.0921 4.3123002e-09 2.6150188e-09 7.4860521e-09 2.8358296e-09 -396.0921 0 1064500 -396.0921 -396.0921 -1.4209603e-09 -3.751185e-09 -2.8926283e-09 2.3809325e-09 -396.0921 0 1064519 -396.0921 -396.0921 -1.0600547e-09 -2.9174775e-09 -7.2458579e-10 4.6189931e-10 -396.0921 0 Loop time of 1.00225 on 1 procs for 935 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 = -396.088516455 -396.092100489 -396.092100489 Force two-norm initial, final = 0.764963 2.97832e-12 Force max component initial, final = 0.669648 2.54803e-12 Final line search alpha, max atom move = 1 2.54803e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83975 | 0.83975 | 0.83975 | 0.0 | 83.79 Neigh | 0.046936 | 0.046936 | 0.046936 | 0.0 | 4.68 Comm | 0.028961 | 0.028961 | 0.028961 | 0.0 | 2.89 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.09 Other | | 0.08545 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064519 -396.23775 -396.23775 -87.952254 407.05408 94.918495 -765.82934 -396.23775 0 1064600 -396.24137 -396.24137 4.1648791 9.0665163 -3.0362884 6.4644093 -396.24137 0 1064700 -396.24138 -396.24138 0.71616911 0.63962339 0.89877719 0.61010675 -396.24138 0 1064800 -396.24138 -396.24138 0.90168093 1.4117841 0.12827567 1.164983 -396.24138 0 1064900 -396.24138 -396.24138 -0.015932191 -0.034480395 0.054374117 -0.067690293 -396.24138 0 1065000 -396.24138 -396.24138 -0.11294164 -0.1488508 -0.10418605 -0.085788075 -396.24138 0 1065100 -396.24138 -396.24138 -0.0056894192 -0.012638912 0.0017841041 -0.0062134499 -396.24138 0 1065200 -396.24138 -396.24138 -0.00025907026 -0.00074124276 0.0012863641 -0.0013223321 -396.24138 0 1065300 -396.24138 -396.24138 -1.4153763e-07 1.1797174e-07 1.6223321e-07 -7.0481783e-07 -396.24138 0 1065400 -396.24138 -396.24138 1.0431839e-11 5.9256941e-10 2.1812405e-09 -2.7425144e-09 -396.24138 0 1065434 -396.24138 -396.24138 -2.7079694e-11 -2.0032076e-09 -8.5102398e-10 2.7729925e-09 -396.24138 0 Loop time of 0.940582 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.237754257 -396.241376328 -396.241376328 Force two-norm initial, final = 0.790377 4.59571e-12 Force max component initial, final = 0.669035 2.42318e-12 Final line search alpha, max atom move = 1 2.42318e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80412 | 0.80412 | 0.80412 | 0.0 | 85.49 Neigh | 0.028043 | 0.028043 | 0.028043 | 0.0 | 2.98 Comm | 0.02633 | 0.02633 | 0.02633 | 0.0 | 2.80 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.10 Other | | 0.08102 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065434 -396.38316 -396.38316 -116.91146 351.99547 120.91201 -823.64187 -396.38316 0 1065500 -396.38693 -396.38693 -44.946383 24.383491 -17.90937 -141.31327 -396.38693 0 1065600 -396.38701 -396.38701 -0.1428482 -0.088717769 -0.16607967 -0.17374716 -396.38701 0 1065700 -396.38701 -396.38701 -0.20849262 -0.47399419 -0.17596482 0.024481154 -396.38701 0 1065800 -396.38701 -396.38701 -0.21212251 -0.15826437 -0.23753366 -0.24056951 -396.38701 0 1065900 -396.38701 -396.38701 -0.18738509 -0.17422557 -0.13803744 -0.24989225 -396.38701 0 1066000 -396.38701 -396.38701 -1.5865511e-05 -5.9080938e-05 -9.6610993e-05 0.0001080954 -396.38701 0 1066100 -396.38701 -396.38701 -2.9763981e-07 6.3509697e-07 -1.8351701e-06 3.0715374e-07 -396.38701 0 1066200 -396.38701 -396.38701 8.8691844e-08 1.3130469e-07 1.0011476e-07 3.4656088e-08 -396.38701 0 1066276 -396.38701 -396.38701 -2.5014624e-09 -9.4141553e-09 -1.577834e-08 1.7688108e-08 -396.38701 0 Loop time of 0.88302 on 1 procs for 842 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.383156933 -396.387008587 -396.387008587 Force two-norm initial, final = 0.818298 2.26046e-11 Force max component initial, final = 0.719446 1.5455e-11 Final line search alpha, max atom move = 1 1.5455e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7471 | 0.7471 | 0.7471 | 0.0 | 84.61 Neigh | 0.034417 | 0.034417 | 0.034417 | 0.0 | 3.90 Comm | 0.025346 | 0.025346 | 0.025346 | 0.0 | 2.87 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.09 Other | | 0.07515 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066276 -396.51923 -396.51923 -132.84472 229.85311 155.72784 -784.11511 -396.51923 0 1066300 -396.5217 -396.5217 45.604307 91.281633 9.2737126 36.257575 -396.5217 0 1066400 -396.52194 -396.52194 6.7678135 7.5901962 4.0994168 8.6138274 -396.52194 0 1066500 -396.52194 -396.52194 0.19470563 0.15778719 0.14933823 0.27699148 -396.52194 0 1066600 -396.52194 -396.52194 0.001800995 0.0014355445 0.0041018997 -0.00013445915 -396.52194 0 1066700 -396.52194 -396.52194 -1.9333746e-05 -2.4819872e-05 -2.8909758e-05 -4.2716064e-06 -396.52194 0 1066800 -396.52194 -396.52194 1.2749762e-07 4.0933109e-08 1.8130269e-09 3.3974673e-07 -396.52194 0 1066855 -396.52194 -396.52194 5.2148713e-10 9.0078557e-10 -2.7954455e-10 9.4322037e-10 -396.52194 0 Loop time of 0.621995 on 1 procs for 579 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 = -396.519229607 -396.521938553 -396.521938553 Force two-norm initial, final = 0.748494 2.08873e-12 Force max component initial, final = 0.684823 8.24017e-13 Final line search alpha, max atom move = 1 8.24017e-13 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52593 | 0.52593 | 0.52593 | 0.0 | 84.55 Neigh | 0.024273 | 0.024273 | 0.024273 | 0.0 | 3.90 Comm | 0.01764 | 0.01764 | 0.01764 | 0.0 | 2.84 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.10 Other | | 0.05342 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066855 -396.63524 -396.63524 -115.37279 101.69107 207.38432 -655.19376 -396.63524 0 1066900 -396.63668 -396.63668 13.314893 -5.1263443 37.369257 7.7017676 -396.63668 0 1067000 -396.63679 -396.63679 -0.0028504501 -1.2586918 0.15606593 1.0940745 -396.63679 0 1067100 -396.63679 -396.63679 0.0042350969 0.042365062 -0.023783471 -0.0058763008 -396.63679 0 1067200 -396.63679 -396.63679 0.033092936 0.029541755 0.037823537 0.031913517 -396.63679 0 1067300 -396.63679 -396.63679 5.335134e-09 5.9732867e-10 -9.796004e-09 2.5204077e-08 -396.63679 0 1067375 -396.63679 -396.63679 1.175765e-08 1.2076927e-08 -1.1542317e-09 2.4350255e-08 -396.63679 0 Loop time of 0.518027 on 1 procs for 520 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.635235409 -396.636786601 -396.636786601 Force two-norm initial, final = 0.61994 2.97546e-11 Force max component initial, final = 0.57216 2.12696e-11 Final line search alpha, max atom move = 1 2.12696e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43468 | 0.43468 | 0.43468 | 0.0 | 83.91 Neigh | 0.025879 | 0.025879 | 0.025879 | 0.0 | 5.00 Comm | 0.014823 | 0.014823 | 0.014823 | 0.0 | 2.86 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.09 Other | | 0.04209 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067375 -396.72538 -396.72538 -134.19129 -66.676026 231.97571 -567.87357 -396.72538 0 1067400 -396.72635 -396.72635 -12.301317 -16.444772 -32.993463 12.534285 -396.72635 0 1067500 -396.72655 -396.72655 3.0598003 4.7382272 1.665702 2.7754718 -396.72655 0 1067600 -396.72655 -396.72655 0.25846898 0.099928827 3.0149945 -2.3395164 -396.72655 0 1067700 -396.72655 -396.72655 -0.1394979 1.2060134 -0.1872067 -1.4373004 -396.72655 0 1067800 -396.72656 -396.72656 -0.013463196 -0.068444975 0.034187754 -0.006132367 -396.72656 0 1067900 -396.72656 -396.72656 -0.00049221193 -0.0012819918 0.0069860942 -0.0071807383 -396.72656 0 1068000 -396.72656 -396.72656 -6.4731036e-05 3.5232234e-05 -0.00016763579 -6.178955e-05 -396.72656 0 1068100 -396.72656 -396.72656 -5.753803e-07 -1.6025434e-07 -2.3486642e-07 -1.3310201e-06 -396.72656 0 1068197 -396.72656 -396.72656 -6.5191289e-09 -3.4119145e-08 3.0491203e-09 1.1512638e-08 -396.72656 0 Loop time of 0.90403 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 = -396.725377099 -396.72655502 -396.72655502 Force two-norm initial, final = 0.548641 3.24697e-11 Force max component initial, final = 0.495858 2.97885e-11 Final line search alpha, max atom move = 1 2.97885e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76709 | 0.76709 | 0.76709 | 0.0 | 84.85 Neigh | 0.030395 | 0.030395 | 0.030395 | 0.0 | 3.36 Comm | 0.025561 | 0.025561 | 0.025561 | 0.0 | 2.83 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.10 Other | | 0.07994 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068197 -396.78989 -396.78989 -171.73503 -246.29775 226.30651 -495.21384 -396.78989 0 1068200 -396.79 -396.79 60.005887 150.77815 -70.596625 99.836138 -396.79 0 1068300 -396.79091 -396.79091 -3.3059339 -1.9269536 2.7144213 -10.705269 -396.79091 0 1068400 -396.79091 -396.79091 -2.9116202 -3.3637729 -0.097979239 -5.2731084 -396.79091 0 1068500 -396.79092 -396.79092 -3.2214248 -2.5474352 -2.0187924 -5.0980467 -396.79092 0 1068600 -396.79092 -396.79092 -0.028825829 -0.27076516 -0.28259893 0.4668866 -396.79092 0 1068700 -396.79092 -396.79092 0.0025276841 -0.002471167 0.046237888 -0.036183669 -396.79092 0 1068800 -396.79092 -396.79092 0.00011890045 -0.003088603 0.0024608299 0.00098447438 -396.79092 0 1068900 -396.79092 -396.79092 0.0011788931 -0.00086254483 0.0019470575 0.0024521666 -396.79092 0 1069000 -396.79092 -396.79092 2.6595489e-08 -8.1233443e-08 5.1029266e-08 1.0999064e-07 -396.79092 0 1069100 -396.79092 -396.79092 -9.5291206e-09 -7.9053663e-09 -8.0470803e-09 -1.2634915e-08 -396.79092 0 1069140 -396.79092 -396.79092 -8.6443892e-10 -3.4520231e-10 9.2680914e-10 -3.1749236e-09 -396.79092 0 Loop time of 0.977331 on 1 procs for 943 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.789887956 -396.79091772 -396.79091772 Force two-norm initial, final = 0.53 5.95525e-12 Force max component initial, final = 0.432362 2.77228e-12 Final line search alpha, max atom move = 1 2.77228e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8371 | 0.8371 | 0.8371 | 0.0 | 85.65 Neigh | 0.027979 | 0.027979 | 0.027979 | 0.0 | 2.86 Comm | 0.0272 | 0.0272 | 0.0272 | 0.0 | 2.78 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.10 Other | | 0.0839 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069140 -396.83122 -396.83122 -206.53624 -415.92553 195.45758 -399.14078 -396.83122 0 1069200 -396.83197 -396.83197 -15.345511 3.7955988 -51.399753 1.567622 -396.83197 0 1069300 -396.83202 -396.83202 4.2244003 -0.56249999 8.6559348 4.579766 -396.83202 0 1069400 -396.83202 -396.83202 -0.67493086 -0.95868225 -0.52641315 -0.53969717 -396.83202 0 1069500 -396.83202 -396.83202 -0.00032463283 0.0023758964 0.0029881391 -0.006337934 -396.83202 0 1069565 -396.83202 -396.83202 0.00010098136 -0.0011926751 -0.0013072248 0.002802844 -396.83202 0 Loop time of 0.4916 on 1 procs for 425 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 = -396.831221143 -396.832020042 -396.832020042 Force two-norm initial, final = 0.537685 2.89768e-06 Force max component initial, final = 0.36308 2.44677e-06 Final line search alpha, max atom move = 1 2.44677e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39857 | 0.39857 | 0.39857 | 0.0 | 81.08 Neigh | 0.036962 | 0.036962 | 0.036962 | 0.0 | 7.52 Comm | 0.014761 | 0.014761 | 0.014761 | 0.0 | 3.00 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.09 Other | | 0.04078 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069565 -396.8513 -396.8513 -174.83085 -496.27463 202.9637 -231.18163 -396.8513 0 1069600 -396.85165 -396.85165 8.5037476 13.731204 6.9198992 4.8601395 -396.85165 0 1069700 -396.85167 -396.85167 3.1443787 6.9687519 4.3229719 -1.8585875 -396.85167 0 1069800 -396.85167 -396.85167 -0.081361507 -0.84063077 -0.58593934 1.1824856 -396.85167 0 1069900 -396.85167 -396.85167 0.28262677 0.57674154 0.34974084 -0.07860207 -396.85167 0 1070000 -396.85167 -396.85167 -0.00054460403 0.0011951405 -0.0035515 0.00072254737 -396.85167 0 1070100 -396.85167 -396.85167 -3.594311e-06 2.0871388e-05 -1.9795751e-05 -1.185857e-05 -396.85167 0 1070200 -396.85167 -396.85167 -1.059134e-07 -2.1523143e-07 -4.0853861e-08 -6.1654905e-08 -396.85167 0 1070214 -396.85167 -396.85167 -1.212402e-07 -6.3119663e-07 3.5656561e-07 -8.9089588e-08 -396.85167 0 Loop time of 0.690786 on 1 procs for 649 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 = -396.851297527 -396.851672397 -396.851672397 Force two-norm initial, final = 0.512688 6.42737e-10 Force max component initial, final = 0.433143 5.5099e-10 Final line search alpha, max atom move = 1 5.5099e-10 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59364 | 0.59364 | 0.59364 | 0.0 | 85.94 Neigh | 0.016827 | 0.016827 | 0.016827 | 0.0 | 2.44 Comm | 0.019162 | 0.019162 | 0.019162 | 0.0 | 2.77 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.09 Other | | 0.06039 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1070214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070214 -396.84904 -396.84904 -80.580498 -479.92274 266.83833 -28.657083 -396.84904 0 1070300 -396.84916 -396.84916 -3.6375745 -0.002084855 -4.8826523 -6.0279863 -396.84916 0 1070400 -396.84916 -396.84916 -0.019754784 0.019810739 -0.087488044 0.008412954 -396.84916 0 1070500 -396.84916 -396.84916 0.0037773027 -0.0018120787 0.013363789 -0.00021980193 -396.84916 0 1070600 -396.84916 -396.84916 0.00020667804 0.00020675324 0.00020530108 0.0002079798 -396.84916 0 1070700 -396.84916 -396.84916 1.6256131e-10 -5.873118e-10 -1.0707466e-09 2.1457423e-09 -396.84916 0 1070744 -396.84916 -396.84916 -8.7241936e-09 -2.5286225e-08 -9.76584e-09 8.8794841e-09 -396.84916 0 Loop time of 0.565945 on 1 procs for 530 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.849035099 -396.849164809 -396.849164809 Force two-norm initial, final = 0.480304 2.52e-11 Force max component initial, final = 0.418815 2.20726e-11 Final line search alpha, max atom move = 1 2.20726e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49561 | 0.49561 | 0.49561 | 0.0 | 87.57 Neigh | 0.0028198 | 0.0028198 | 0.0028198 | 0.0 | 0.50 Comm | 0.01539 | 0.01539 | 0.01539 | 0.0 | 2.72 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.10 Other | | 0.05147 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070744 -396.82278 -396.82278 9.3309608 -419.08117 328.33857 118.73548 -396.82278 0 1070800 -396.82291 -396.82291 -3.1240591 -3.0984849 -0.06819774 -6.2054948 -396.82291 0 1070900 -396.82291 -396.82291 1.4228502 2.9868657 0.45492603 0.82675896 -396.82291 0 1071000 -396.82291 -396.82291 0.48477755 1.3932409 0.33567658 -0.27458485 -396.82291 0 1071100 -396.82291 -396.82291 -0.012267128 0.068327866 0.066291798 -0.17142105 -396.82291 0 1071200 -396.82291 -396.82291 8.8402435e-05 0.00015918566 5.0984513e-05 5.5037135e-05 -396.82291 0 1071300 -396.82291 -396.82291 -2.1116389e-07 -2.9656569e-07 -2.6902017e-07 -6.790582e-08 -396.82291 0 1071308 -396.82291 -396.82291 8.9045927e-09 -2.4632458e-10 1.0609049e-07 -7.9130389e-08 -396.82291 0 Loop time of 0.595018 on 1 procs for 564 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 = -396.822783611 -396.822911591 -396.822911591 Force two-norm initial, final = 0.476191 1.31638e-10 Force max component initial, final = 0.365699 9.25528e-11 Final line search alpha, max atom move = 1 9.25528e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51765 | 0.51765 | 0.51765 | 0.0 | 87.00 Neigh | 0.0074685 | 0.0074685 | 0.0074685 | 0.0 | 1.26 Comm | 0.016244 | 0.016244 | 0.016244 | 0.0 | 2.73 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.10 Other | | 0.05292 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1071308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071308 -396.77346 -396.77346 115.41789 -312.43712 367.32126 291.36952 -396.77346 0 1071400 -396.77375 -396.77375 1.4094288 1.9662273 1.7754208 0.48663818 -396.77375 0 1071500 -396.77375 -396.77375 1.2371541 1.2215845 0.31032849 2.1795492 -396.77375 0 1071600 -396.77375 -396.77375 0.46315819 0.66169004 -0.13237863 0.86016316 -396.77375 0 1071700 -396.77375 -396.77375 0.68804316 1.0126632 -0.41746585 1.4689322 -396.77375 0 1071800 -396.77375 -396.77375 0.66592159 1.3996718 -0.18471739 0.78281031 -396.77375 0 1071900 -396.77375 -396.77375 0.30952999 0.81964012 0.18153477 -0.07258492 -396.77375 0 1072000 -396.77376 -396.77376 0.13927375 0.39767182 -1.2349133e-05 0.020161778 -396.77376 0 1072100 -396.77376 -396.77376 0.00014488985 -6.2796135e-05 -0.00052674963 0.0010242153 -396.77376 0 1072200 -396.77376 -396.77376 1.9978573e-06 -6.4878322e-05 3.2310019e-05 3.8561875e-05 -396.77376 0 1072300 -396.77376 -396.77376 -3.4589162e-08 -1.051122e-07 7.2116146e-09 -5.8669047e-09 -396.77376 0 1072400 -396.77376 -396.77376 -1.5364098e-08 -3.3002131e-08 -2.6778695e-09 -1.0412295e-08 -396.77376 0 1072439 -396.77376 -396.77376 1.6959891e-09 1.7989732e-09 8.949067e-10 2.3940874e-09 -396.77376 0 Loop time of 1.20018 on 1 procs for 1131 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.773462352 -396.773755016 -396.773755016 Force two-norm initial, final = 0.494021 3.21441e-12 Force max component initial, final = 0.320534 2.08905e-12 Final line search alpha, max atom move = 1 2.08905e-12 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0504 | 1.0504 | 1.0504 | 0.0 | 87.52 Neigh | 0.0079479 | 0.0079479 | 0.0079479 | 0.0 | 0.66 Comm | 0.032266 | 0.032266 | 0.032266 | 0.0 | 2.69 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.09 Other | | 0.1082 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1072439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072439 -396.70881 -396.70881 267.23559 -145.84113 370.30611 577.2418 -396.70881 0 1072500 -396.70999 -396.70999 6.7248496 -17.071948 19.885684 17.360813 -396.70999 0 1072600 -396.71002 -396.71002 -0.76122457 -0.9064507 0.86485093 -2.2420739 -396.71002 0 1072700 -396.71002 -396.71002 -0.23747651 -0.23031458 -0.24163648 -0.24047847 -396.71002 0 1072800 -396.71002 -396.71002 -0.94249853 -1.0356117 -3.5129263 1.7210424 -396.71002 0 1072900 -396.71002 -396.71002 -0.00071634687 0.0033714646 -0.0031748742 -0.002345631 -396.71002 0 1073000 -396.71002 -396.71002 -3.0166293e-05 0.00022748097 -0.00032605236 8.0725142e-06 -396.71002 0 1073100 -396.71002 -396.71002 1.3553557e-07 2.4022796e-07 2.6717892e-07 -1.0080018e-07 -396.71002 0 1073200 -396.71002 -396.71002 -2.3473927e-08 2.1485046e-08 -1.2714412e-08 -7.9192415e-08 -396.71002 0 1073241 -396.71002 -396.71002 -4.4563894e-09 6.3536052e-09 -1.4787422e-08 -4.9353513e-09 -396.71002 0 Loop time of 0.849147 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.708814868 -396.710023495 -396.710023495 Force two-norm initial, final = 0.624284 1.60829e-11 Force max component initial, final = 0.503752 1.29053e-11 Final line search alpha, max atom move = 1 1.29053e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73251 | 0.73251 | 0.73251 | 0.0 | 86.26 Neigh | 0.017271 | 0.017271 | 0.017271 | 0.0 | 2.03 Comm | 0.023487 | 0.023487 | 0.023487 | 0.0 | 2.77 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.10 Other | | 0.07488 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 1073241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073241 -396.6437 -396.6437 327.31805 -87.791241 326.55776 743.18764 -396.6437 0 1073300 -396.64579 -396.64579 -24.737405 -48.195636 27.296002 -53.31258 -396.64579 0 1073400 -396.64582 -396.64582 -4.1886475 -6.2637946 -4.5398788 -1.7622693 -396.64582 0 1073500 -396.64583 -396.64583 -1.8628218 -1.0490734 -1.9031656 -2.6362266 -396.64583 0 1073600 -396.64583 -396.64583 0.2586489 0.33381193 0.31185526 0.13027952 -396.64583 0 1073700 -396.64583 -396.64583 -0.32225462 -0.53842025 -0.17334768 -0.25499593 -396.64583 0 1073800 -396.64583 -396.64583 -0.00044771257 -0.00044238773 -0.00060824388 -0.00029250611 -396.64583 0 1073900 -396.64583 -396.64583 1.9597752e-08 3.6501621e-08 1.1179552e-07 -8.9503889e-08 -396.64583 0 1073977 -396.64583 -396.64583 1.1028033e-09 -6.3912575e-09 -3.311307e-09 1.3010975e-08 -396.64583 0 Loop time of 0.774016 on 1 procs for 736 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.643697751 -396.645827324 -396.645827324 Force two-norm initial, final = 0.732332 1.76976e-11 Force max component initial, final = 0.648687 1.13558e-11 Final line search alpha, max atom move = 1 1.13558e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65826 | 0.65826 | 0.65826 | 0.0 | 85.04 Neigh | 0.026432 | 0.026432 | 0.026432 | 0.0 | 3.41 Comm | 0.021774 | 0.021774 | 0.021774 | 0.0 | 2.81 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.09 Other | | 0.06671 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073977 -396.58659 -396.58659 232.80463 -196.04935 261.23116 633.23207 -396.58659 0 1074000 -396.588 -396.588 0.6451011 1.7030412 2.9029397 -2.6706775 -396.588 0 1074100 -396.58814 -396.58814 1.471307 1.8564908 0.55915096 1.9982794 -396.58814 0 1074200 -396.58814 -396.58814 3.053117 2.3766038 5.3423372 1.4404102 -396.58814 0 1074300 -396.58814 -396.58814 1.1119988 1.4170615 1.0352707 0.88366432 -396.58814 0 1074400 -396.58814 -396.58814 0.10511412 -0.031544182 0.96170794 -0.61482141 -396.58814 0 1074500 -396.58814 -396.58814 0.013860176 0.0014099586 0.031946439 0.0082241302 -396.58814 0 1074600 -396.58814 -396.58814 0.0009997822 0.0037127008 -0.00058169334 -0.00013166088 -396.58814 0 1074700 -396.58814 -396.58814 -6.0158155e-06 -3.078796e-06 -5.745385e-06 -9.2232654e-06 -396.58814 0 1074800 -396.58814 -396.58814 6.6552664e-08 4.9264441e-08 7.3167673e-08 7.7225877e-08 -396.58814 0 1074848 -396.58814 -396.58814 4.4137545e-09 5.7022262e-09 7.2746741e-09 2.6436309e-10 -396.58814 0 Loop time of 0.936561 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.586586462 -396.58814455 -396.58814455 Force two-norm initial, final = 0.637921 1.40712e-11 Force max component initial, final = 0.55284 6.35178e-12 Final line search alpha, max atom move = 1 6.35178e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8058 | 0.8058 | 0.8058 | 0.0 | 86.04 Neigh | 0.020319 | 0.020319 | 0.020319 | 0.0 | 2.17 Comm | 0.026029 | 0.026029 | 0.026029 | 0.0 | 2.78 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.10 Other | | 0.08334 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1074848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074848 -396.53845 -396.53845 101.98865 -334.13277 186.34991 453.74881 -396.53845 0 1074900 -396.53923 -396.53923 4.3432501 8.5504129 -0.21157487 4.6909122 -396.53923 0 1075000 -396.53926 -396.53926 0.014434763 -0.10379339 -0.087540811 0.23463849 -396.53926 0 1075100 -396.53926 -396.53926 0.0438267 0.057473952 0.043159653 0.030846495 -396.53926 0 1075200 -396.53926 -396.53926 0.00091916502 -0.01354831 0.018767558 -0.0024617529 -396.53926 0 1075300 -396.53926 -396.53926 1.1470451e-06 5.2244921e-05 -1.1782848e-05 -3.7020937e-05 -396.53926 0 1075400 -396.53926 -396.53926 -2.0185448e-08 -5.1079527e-08 5.482166e-09 -1.4958982e-08 -396.53926 0 1075491 -396.53926 -396.53926 1.3211165e-09 -1.7205633e-10 -4.5136208e-11 4.1805421e-09 -396.53926 0 Loop time of 0.685095 on 1 procs for 643 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.538446815 -396.53925803 -396.53925803 Force two-norm initial, final = 0.527406 4.45845e-12 Force max component initial, final = 0.39621 3.64991e-12 Final line search alpha, max atom move = 1 3.64991e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58492 | 0.58492 | 0.58492 | 0.0 | 85.38 Neigh | 0.019572 | 0.019572 | 0.019572 | 0.0 | 2.86 Comm | 0.01928 | 0.01928 | 0.01928 | 0.0 | 2.81 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.10 Other | | 0.0605 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1075491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075491 -396.50185 -396.50185 23.009519 -319.237 109.33977 278.92579 -396.50185 0 1075500 -396.50207 -396.50207 40.343344 6.8510571 70.724414 43.45456 -396.50207 0 1075600 -396.50217 -396.50217 -1.7446458 -1.6237784 -1.9127169 -1.6974421 -396.50217 0 1075700 -396.50217 -396.50217 -1.3722374 -2.1349905 0.33110864 -2.3128305 -396.50217 0 1075800 -396.50217 -396.50217 -0.75202649 -0.60877431 -1.3431773 -0.30412788 -396.50217 0 1075900 -396.50217 -396.50217 0.029827216 0.28556474 -0.0629973 -0.13308579 -396.50217 0 1075974 -396.50217 -396.50217 0.00065548393 0.0010887062 0.0024285547 -0.0015508091 -396.50217 0 Loop time of 0.524127 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.501847524 -396.502168517 -396.502168517 Force two-norm initial, final = 0.386756 8.82557e-06 Force max component initial, final = 0.278778 2.12066e-06 Final line search alpha, max atom move = 1 2.12066e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44876 | 0.44876 | 0.44876 | 0.0 | 85.62 Neigh | 0.013236 | 0.013236 | 0.013236 | 0.0 | 2.53 Comm | 0.014831 | 0.014831 | 0.014831 | 0.0 | 2.83 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.09 Other | | 0.04672 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1075974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075974 -396.48097 -396.48097 -18.389358 -186.09286 29.824298 101.10048 -396.48097 0 1076000 -396.48103 -396.48103 -7.6997129 -10.468427 -4.0237296 -8.6069825 -396.48103 0 1076100 -396.48103 -396.48103 0.67661615 1.3725259 0.42913828 0.22818428 -396.48103 0 1076200 -396.48103 -396.48103 -0.85665089 -1.3936355 0.67495389 -1.8512711 -396.48103 0 1076300 -396.48103 -396.48103 -0.62772551 -0.30040974 -0.60245523 -0.98031155 -396.48103 0 1076400 -396.48103 -396.48103 -0.0084108778 -0.0037593222 -0.058830361 0.03735705 -396.48103 0 1076500 -396.48103 -396.48103 1.7921272e-05 0.00049660037 -6.2780257e-05 -0.0003800563 -396.48103 0 1076600 -396.48103 -396.48103 4.1206606e-05 -0.00015269387 8.3525605e-05 0.00019278808 -396.48103 0 1076700 -396.48103 -396.48103 8.7945086e-07 8.1101464e-07 6.3080445e-07 1.1965335e-06 -396.48103 0 1076800 -396.48103 -396.48103 -1.1064519e-09 1.1863522e-10 5.5011224e-10 -3.988103e-09 -396.48103 0 1076814 -396.48103 -396.48103 7.3322773e-10 3.5096617e-09 -9.6676979e-10 -3.432087e-10 -396.48103 0 Loop time of 0.902022 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.480973579 -396.481034506 -396.481034506 Force two-norm initial, final = 0.188272 4.06495e-12 Force max component initial, final = 0.162512 3.06523e-12 Final line search alpha, max atom move = 1 3.06523e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78964 | 0.78964 | 0.78964 | 0.0 | 87.54 Neigh | 0.0029981 | 0.0029981 | 0.0029981 | 0.0 | 0.33 Comm | 0.024674 | 0.024674 | 0.024674 | 0.0 | 2.74 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.10 Other | | 0.08364 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1076814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076814 -396.47842 -396.47842 -50.939411 -15.725133 -52.589598 -84.503501 -396.47842 0 1076900 -396.47846 -396.47846 -0.029458466 -1.2615783 0.68856116 0.48464177 -396.47846 0 1077000 -396.47846 -396.47846 0.07923101 0.10793898 0.074750616 0.055003437 -396.47846 0 1077100 -396.47846 -396.47846 -0.0068002574 -0.0068403656 -0.010972737 -0.0025876696 -396.47846 0 1077200 -396.47846 -396.47846 -0.0001761881 -0.0001788046 -0.00013550763 -0.00021425205 -396.47846 0 1077300 -396.47846 -396.47846 5.4624443e-08 2.7768279e-07 -1.1962258e-07 5.8131165e-09 -396.47846 0 1077400 -396.47846 -396.47846 2.3789625e-09 6.989739e-09 3.6886694e-09 -3.5415209e-09 -396.47846 0 1077412 -396.47846 -396.47846 5.3267078e-09 3.28446e-09 4.8264399e-09 7.8692234e-09 -396.47846 0 Loop time of 0.627004 on 1 procs for 598 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 = -396.478415814 -396.478457613 -396.478457613 Force two-norm initial, final = 0.0904366 8.70905e-12 Force max component initial, final = 0.0737947 6.87192e-12 Final line search alpha, max atom move = 1 6.87192e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54266 | 0.54266 | 0.54266 | 0.0 | 86.55 Neigh | 0.0096478 | 0.0096478 | 0.0096478 | 0.0 | 1.54 Comm | 0.017491 | 0.017491 | 0.017491 | 0.0 | 2.79 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.10 Other | | 0.0565 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1077412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077412 -396.49402 -396.49402 -83.854377 142.29263 -132.93573 -260.92003 -396.49402 0 1077500 -396.49429 -396.49429 -0.399694 -0.19257955 -0.80003006 -0.20647237 -396.49429 0 1077600 -396.4943 -396.4943 -0.019711785 0.0021056624 -0.013310182 -0.047930837 -396.4943 0 1077700 -396.4943 -396.4943 -0.020513041 -0.050679108 -0.0073761293 -0.0034838848 -396.4943 0 1077800 -396.4943 -396.4943 -7.2255085e-06 3.3391495e-05 -7.261509e-05 1.7547069e-05 -396.4943 0 Loop time of 0.454412 on 1 procs for 388 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 = -396.494023786 -396.494296128 -396.494296128 Force two-norm initial, final = 0.289431 2.45098e-07 Force max component initial, final = 0.227846 6.34089e-08 Final line search alpha, max atom move = 1 6.34089e-08 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38097 | 0.38097 | 0.38097 | 0.0 | 83.84 Neigh | 0.019004 | 0.019004 | 0.019004 | 0.0 | 4.18 Comm | 0.013101 | 0.013101 | 0.013101 | 0.0 | 2.88 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.10 Other | | 0.04083 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1077800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077800 -396.52562 -396.52562 -140.7924 214.64749 -210.38577 -426.63894 -396.52562 0 1077900 -396.52636 -396.52636 -0.68538517 -2.1146174 0.33324709 -0.2747852 -396.52636 0 1078000 -396.52637 -396.52637 1.7527533 2.3081347 2.2586514 0.69147378 -396.52637 0 1078100 -396.52637 -396.52637 0.069930924 0.032555145 0.1233799 0.053857722 -396.52637 0 1078200 -396.52637 -396.52637 0.0010430219 -0.0012381013 0.0034490121 0.00091815496 -396.52637 0 1078300 -396.52637 -396.52637 5.6684369e-08 -5.3682552e-07 -1.040749e-06 1.7476276e-06 -396.52637 0 1078400 -396.52637 -396.52637 9.0205966e-09 -1.780256e-08 4.9616481e-08 -4.7521308e-09 -396.52637 0 1078489 -396.52637 -396.52637 1.5457877e-08 1.6728541e-08 7.6220475e-09 2.2023043e-08 -396.52637 0 Loop time of 0.754918 on 1 procs for 689 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 = -396.525621257 -396.526366795 -396.526366795 Force two-norm initial, final = 0.464676 2.52702e-11 Force max component initial, final = 0.372531 1.92316e-11 Final line search alpha, max atom move = 1 1.92316e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63573 | 0.63573 | 0.63573 | 0.0 | 84.21 Neigh | 0.028606 | 0.028606 | 0.028606 | 0.0 | 3.79 Comm | 0.02199 | 0.02199 | 0.02199 | 0.0 | 2.91 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.09 Other | | 0.06776 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 54 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 : 1078489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078489 -396.57124 -396.57124 -244.14478 142.7091 -286.00704 -589.13638 -396.57124 0 1078500 -396.57237 -396.57237 -278.80159 -298.25761 -320.68638 -217.46078 -396.57237 0 1078600 -396.57271 -396.57271 -3.5334389 -1.4977777 -4.8715211 -4.2310179 -396.57271 0 1078700 -396.57271 -396.57271 -2.9412709 -2.6169953 -2.9594278 -3.2473897 -396.57271 0 1078800 -396.57272 -396.57272 -1.50273 -1.5789765 -1.1417552 -1.7874584 -396.57272 0 1078900 -396.57272 -396.57272 -0.010533194 0.076456085 -0.080576387 -0.027479279 -396.57272 0 1079000 -396.57272 -396.57272 0.004458833 0.031466269 -0.070539899 0.052450129 -396.57272 0 1079100 -396.57272 -396.57272 -0.0027408871 -0.0034688905 -0.0031333187 -0.0016204522 -396.57272 0 1079130 -396.57272 -396.57272 -0.0040235174 -0.0058343086 -0.0047281826 -0.0015080611 -396.57272 0 Loop time of 0.671402 on 1 procs for 641 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.571237126 -396.572717393 -396.572717393 Force two-norm initial, final = 0.599773 6.70525e-06 Force max component initial, final = 0.514357 5.09205e-06 Final line search alpha, max atom move = 1 5.09205e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56969 | 0.56969 | 0.56969 | 0.0 | 84.85 Neigh | 0.022148 | 0.022148 | 0.022148 | 0.0 | 3.30 Comm | 0.019164 | 0.019164 | 0.019164 | 0.0 | 2.85 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.10 Other | | 0.05962 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079130 -396.62913 -396.62913 -319.32565 85.117629 -353.49674 -689.59784 -396.62913 0 1079200 -396.63119 -396.63119 3.398008 27.75099 -30.481688 12.924723 -396.63119 0 1079300 -396.63121 -396.63121 -1.6947208 -3.451942 0.86749285 -2.4997132 -396.63121 0 1079400 -396.63121 -396.63121 -0.25725293 -0.13252625 -0.47954932 -0.15968322 -396.63121 0 1079500 -396.63121 -396.63121 0.00088644659 0.00115959 0.00052511928 0.00097463054 -396.63121 0 1079600 -396.63121 -396.63121 -9.0775079e-08 7.3193549e-07 -1.4230855e-06 4.1882474e-07 -396.63121 0 1079697 -396.63121 -396.63121 -5.2520165e-09 2.2542837e-08 9.1511129e-10 -3.9213998e-08 -396.63121 0 Loop time of 0.668503 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.62912787 -396.631207095 -396.631207095 Force two-norm initial, final = 0.699196 4.00413e-11 Force max component initial, final = 0.601943 3.42308e-11 Final line search alpha, max atom move = 1 3.42308e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56006 | 0.56006 | 0.56006 | 0.0 | 83.78 Neigh | 0.026299 | 0.026299 | 0.026299 | 0.0 | 3.93 Comm | 0.019574 | 0.019574 | 0.019574 | 0.0 | 2.93 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.10 Other | | 0.0618 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 55 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079697 -396.69308 -396.69308 -260.92596 171.58704 -408.98628 -545.37863 -396.69308 0 1079700 -396.69324 -396.69324 126.43849 -50.432044 268.54803 161.19948 -396.69324 0 1079800 -396.69434 -396.69434 1.1074956 -1.5025282 3.0856541 1.7393607 -396.69434 0 1079900 -396.69435 -396.69435 -1.2833672 -1.1693491 -1.9180732 -0.7626793 -396.69435 0 1080000 -396.69435 -396.69435 -1.5900136 -2.8930731 -1.758055 -0.11891285 -396.69435 0 1080100 -396.69435 -396.69435 -0.059282466 -0.013783872 -0.062415682 -0.10164784 -396.69435 0 1080200 -396.69435 -396.69435 -0.044690887 -0.037062534 -0.045199579 -0.051810547 -396.69435 0 1080300 -396.69435 -396.69435 -0.00010848342 -0.00093194543 -0.0005609514 0.0011674466 -396.69435 0 1080331 -396.69435 -396.69435 0.00035917584 0.00060109596 0.00044934922 2.7082339e-05 -396.69435 0 Loop time of 0.682365 on 1 procs for 634 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 = -396.693080395 -396.69434869 -396.69434869 Force two-norm initial, final = 0.626982 7.36468e-07 Force max component initial, final = 0.475934 5.24345e-07 Final line search alpha, max atom move = 1 5.24345e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57957 | 0.57957 | 0.57957 | 0.0 | 84.94 Neigh | 0.020575 | 0.020575 | 0.020575 | 0.0 | 3.02 Comm | 0.019725 | 0.019725 | 0.019725 | 0.0 | 2.89 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.10 Other | | 0.06168 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080331 -396.74623 -396.74623 -77.357642 400.47382 -420.16759 -212.37916 -396.74623 0 1080400 -396.7465 -396.7465 0.85882613 -1.4466689 12.931041 -8.9078938 -396.7465 0 1080500 -396.74651 -396.74651 -0.21779799 -0.16270836 -0.23803354 -0.25265205 -396.74651 0 1080600 -396.74651 -396.74651 -0.017871025 -0.00065603406 -0.057483388 0.0045263458 -396.74651 0 1080700 -396.74651 -396.74651 -0.0017377428 0.0033795534 -0.0073684909 -0.0012242907 -396.74651 0 1080800 -396.74651 -396.74651 3.7152356e-08 1.9745458e-06 -4.8817304e-07 -1.3749157e-06 -396.74651 0 1080900 -396.74651 -396.74651 -3.3488432e-09 4.3014971e-09 -3.1623169e-08 1.7275143e-08 -396.74651 0 1080960 -396.74651 -396.74651 -9.514086e-09 -9.6294824e-09 -2.3683656e-09 -1.654441e-08 -396.74651 0 Loop time of 0.62456 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.746232732 -396.746506045 -396.746506045 Force two-norm initial, final = 0.541135 1.71027e-11 Force max component initial, final = 0.366598 1.44356e-11 Final line search alpha, max atom move = 1 1.44356e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54448 | 0.54448 | 0.54448 | 0.0 | 87.18 Neigh | 0.0050132 | 0.0050132 | 0.0050132 | 0.0 | 0.80 Comm | 0.017278 | 0.017278 | 0.017278 | 0.0 | 2.77 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.10 Other | | 0.05703 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1080960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080960 -396.7769 -396.7769 33.866552 522.5558 -386.59205 -34.364093 -396.7769 0 1081000 -396.77705 -396.77705 7.1353225 10.265671 3.7176271 7.4226696 -396.77705 0 1081100 -396.77705 -396.77705 0.55220597 0.59174106 1.3425803 -0.2777035 -396.77705 0 1081200 -396.77705 -396.77705 -0.35525515 -0.30936285 -0.41075498 -0.34564763 -396.77705 0 1081300 -396.77705 -396.77705 -0.0053896236 -0.010431207 0.002430343 -0.008168007 -396.77705 0 1081400 -396.77705 -396.77705 -2.4464374e-05 -2.7706875e-05 -2.3864349e-05 -2.1821897e-05 -396.77705 0 1081500 -396.77705 -396.77705 7.1250921e-10 -1.7103603e-07 -2.780695e-08 2.0098051e-07 -396.77705 0 1081600 -396.77705 -396.77705 -3.0042606e-09 -3.3241645e-10 -4.1157213e-11 -8.6392081e-09 -396.77705 0 1081616 -396.77705 -396.77705 -6.6477249e-09 3.9616263e-09 -1.1390976e-08 -1.2513824e-08 -396.77705 0 Loop time of 0.641587 on 1 procs for 656 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.776898218 -396.777050997 -396.777050997 Force two-norm initial, final = 0.567967 1.67752e-11 Force max component initial, final = 0.455909 1.09184e-11 Final line search alpha, max atom move = 1 1.09184e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55995 | 0.55995 | 0.55995 | 0.0 | 87.28 Neigh | 0.0033579 | 0.0033579 | 0.0033579 | 0.0 | 0.52 Comm | 0.018089 | 0.018089 | 0.018089 | 0.0 | 2.82 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.10 Other | | 0.05941 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1081616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081616 -396.78342 -396.78342 108.70685 567.23378 -326.01062 84.897377 -396.78342 0 1081700 -396.7836 -396.7836 -1.4061114 -1.0212405 -3.1641842 -0.032909431 -396.7836 0 1081800 -396.7836 -396.7836 0.085254397 0.35075308 0.37589734 -0.47088724 -396.7836 0 1081900 -396.7836 -396.7836 0.00096752747 -0.015465115 0.020444223 -0.0020765257 -396.7836 0 1082000 -396.7836 -396.7836 -0.0041978935 -0.022211905 -0.028737082 0.038355307 -396.7836 0 1082100 -396.7836 -396.7836 6.9220654e-08 3.1236021e-05 1.5238936e-05 -4.6267294e-05 -396.7836 0 1082167 -396.7836 -396.7836 -2.2636053e-08 -1.8340942e-08 -1.7345982e-08 -3.2221236e-08 -396.7836 0 Loop time of 0.564215 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 = -396.783415764 -396.783599012 -396.783599012 Force two-norm initial, final = 0.576032 4.03823e-11 Force max component initial, final = 0.494899 2.81142e-11 Final line search alpha, max atom move = 1 2.81142e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49314 | 0.49314 | 0.49314 | 0.0 | 87.40 Neigh | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.22 Comm | 0.015688 | 0.015688 | 0.015688 | 0.0 | 2.78 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.11 Other | | 0.05344 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1082167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082167 -396.76711 -396.76711 178.36647 561.54633 -260.01409 233.56718 -396.76711 0 1082200 -396.76748 -396.76748 -7.3025931 -28.621293 -8.8988463 15.61236 -396.76748 0 1082300 -396.7675 -396.7675 4.6598187 4.6533294 8.2882307 1.037896 -396.7675 0 1082400 -396.7675 -396.7675 1.4277896 3.8373859 0.80766332 -0.36168044 -396.7675 0 1082500 -396.7675 -396.7675 1.0800451 1.5987956 -0.32811423 1.9694538 -396.7675 0 1082600 -396.76751 -396.76751 0.29219218 0.43473119 0.41581406 0.026031287 -396.76751 0 1082700 -396.76751 -396.76751 0.75555518 1.2749952 0.33072449 0.6609458 -396.76751 0 1082800 -396.76751 -396.76751 0.069755271 -0.11313371 -0.4167268 0.73912632 -396.76751 0 1082900 -396.76751 -396.76751 -0.053850993 0.026372413 -0.10577721 -0.08214818 -396.76751 0 1083000 -396.76751 -396.76751 -6.4247141e-05 -3.0149467e-05 -3.6049807e-05 -0.00012654215 -396.76751 0 1083079 -396.76751 -396.76751 2.04544e-06 1.7874372e-06 1.9325126e-06 2.4163703e-06 -396.76751 0 Loop time of 0.932331 on 1 procs for 912 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.767112237 -396.767505358 -396.767505358 Force two-norm initial, final = 0.579503 3.47119e-09 Force max component initial, final = 0.489976 2.10851e-09 Final line search alpha, max atom move = 1 2.10851e-09 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79596 | 0.79596 | 0.79596 | 0.0 | 85.37 Neigh | 0.021894 | 0.021894 | 0.021894 | 0.0 | 2.35 Comm | 0.027001 | 0.027001 | 0.027001 | 0.0 | 2.90 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.10 Other | | 0.08639 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083079 -396.72943 -396.72943 205.41272 476.08044 -235.01568 375.1734 -396.72943 0 1083100 -396.7301 -396.7301 -3.8694825 10.042713 -27.514407 5.8632462 -396.7301 0 1083200 -396.73018 -396.73018 2.9106645 5.5709876 3.1107351 0.050270739 -396.73018 0 1083300 -396.73019 -396.73019 0.79493284 -1.7231563 1.5330183 2.5749365 -396.73019 0 1083400 -396.73019 -396.73019 -0.91694062 -0.66063358 -0.65417043 -1.4360179 -396.73019 0 1083500 -396.73019 -396.73019 0.014622685 -0.0031733955 0.036952551 0.0100889 -396.73019 0 1083600 -396.73019 -396.73019 2.6558036e-05 -0.00018346371 0.00020363147 5.9506351e-05 -396.73019 0 1083700 -396.73019 -396.73019 5.5244527e-08 1.3405559e-07 -1.264933e-07 1.5817128e-07 -396.73019 0 1083800 -396.73019 -396.73019 6.194401e-08 -2.4719972e-08 1.2845888e-07 8.209312e-08 -396.73019 0 1083839 -396.73019 -396.73019 -2.7798028e-09 -5.7890956e-09 -4.7689056e-09 2.2185929e-09 -396.73019 0 Loop time of 0.782156 on 1 procs for 760 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 = -396.729430889 -396.730189953 -396.730189953 Force two-norm initial, final = 0.573237 8.71654e-12 Force max component initial, final = 0.415464 5.05164e-12 Final line search alpha, max atom move = 1 5.05164e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66068 | 0.66068 | 0.66068 | 0.0 | 84.47 Neigh | 0.02625 | 0.02625 | 0.02625 | 0.0 | 3.36 Comm | 0.023097 | 0.023097 | 0.023097 | 0.0 | 2.95 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.10 Other | | 0.07118 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 54 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 : 1083839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083839 -396.66981 -396.66981 167.81706 303.55067 -253.91741 453.81792 -396.66981 0 1083900 -396.67072 -396.67072 -2.0591741 -12.170932 1.2633518 4.730058 -396.67072 0 1084000 -396.67074 -396.67074 -1.0278879 0.69602025 -0.98510527 -2.7945786 -396.67074 0 1084100 -396.67074 -396.67074 -0.47901327 -2.0281488 -0.5961819 1.1872909 -396.67074 0 1084200 -396.67074 -396.67074 0.21042414 -0.85120455 -0.19146234 1.6739393 -396.67074 0 1084300 -396.67074 -396.67074 -0.12053068 -0.14719258 -0.098729221 -0.11567025 -396.67074 0 1084400 -396.67074 -396.67074 -0.00054806667 0.0015601144 -0.00059426553 -0.0026100489 -396.67074 0 1084500 -396.67074 -396.67074 -0.0001109027 -3.3581653e-06 -0.00021401811 -0.00011533182 -396.67074 0 1084600 -396.67074 -396.67074 1.0568716e-06 7.555904e-07 1.3614173e-06 1.0536071e-06 -396.67074 0 1084649 -396.67074 -396.67074 1.4257582e-08 1.2747135e-08 1.996285e-08 1.0062761e-08 -396.67074 0 Loop time of 0.875628 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 = -396.66980654 -396.670739176 -396.670739176 Force two-norm initial, final = 0.534335 4.96264e-11 Force max component initial, final = 0.396108 1.74309e-11 Final line search alpha, max atom move = 1 1.74309e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73671 | 0.73671 | 0.73671 | 0.0 | 84.13 Neigh | 0.030212 | 0.030212 | 0.030212 | 0.0 | 3.45 Comm | 0.026084 | 0.026084 | 0.026084 | 0.0 | 2.98 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.11 Other | | 0.08148 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 66 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 : 1084649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084649 -396.58653 -396.58653 121.05828 118.70919 -253.45461 497.92026 -396.58653 0 1084700 -396.58748 -396.58748 -2.7229025 -0.41457112 -8.4526458 0.69850931 -396.58748 0 1084800 -396.58752 -396.58752 2.1626021 -1.5282669 2.2757638 5.7403093 -396.58752 0 1084900 -396.58752 -396.58752 0.31936614 0.31757483 0.80181878 -0.16129517 -396.58752 0 1085000 -396.58752 -396.58752 0.16273252 0.21847217 0.10593609 0.1637893 -396.58752 0 1085100 -396.58752 -396.58752 0.00099577554 0.01451714 -0.02706924 0.015539427 -396.58752 0 1085200 -396.58752 -396.58752 5.305199e-06 6.4481951e-06 -1.0505589e-07 9.5724577e-06 -396.58752 0 1085300 -396.58752 -396.58752 3.5342891e-07 1.4958387e-07 6.0794527e-07 3.0275759e-07 -396.58752 0 1085400 -396.58752 -396.58752 -2.0330995e-07 -2.1658046e-07 -4.1446654e-07 2.1117139e-08 -396.58752 0 1085488 -396.58752 -396.58752 9.7428748e-09 1.189173e-08 7.8733568e-09 9.4635378e-09 -396.58752 0 Loop time of 0.794296 on 1 procs for 839 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.586525494 -396.587519264 -396.587519264 Force two-norm initial, final = 0.509528 1.53056e-11 Force max component initial, final = 0.434669 1.03819e-11 Final line search alpha, max atom move = 1 1.03819e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66718 | 0.66718 | 0.66718 | 0.0 | 84.00 Neigh | 0.028062 | 0.028062 | 0.028062 | 0.0 | 3.53 Comm | 0.024412 | 0.024412 | 0.024412 | 0.0 | 3.07 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.11 Other | | 0.07366 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085488 -396.47958 -396.47958 85.524387 -58.395492 -228.70287 543.67153 -396.47958 0 1085500 -396.48054 -396.48054 -10.569214 -16.304516 -15.660776 0.25764966 -396.48054 0 1085600 -396.48078 -396.48078 -3.4795601 -0.5157636 2.2028831 -12.1258 -396.48078 0 1085700 -396.48078 -396.48078 -0.63376489 -0.25663113 -0.6812309 -0.96343264 -396.48078 0 1085800 -396.48078 -396.48078 -0.94230387 -0.50870938 -1.2898321 -1.0283701 -396.48078 0 1085900 -396.48078 -396.48078 0.05853244 0.05798608 0.059586462 0.058024777 -396.48078 0 1086000 -396.48078 -396.48078 0.0033076915 0.010830009 0.0081086178 -0.009015552 -396.48078 0 1086100 -396.48078 -396.48078 -5.3105166e-05 -0.00029641907 0.0003621222 -0.00022501862 -396.48078 0 1086200 -396.48078 -396.48078 -1.4377291e-08 -1.2020311e-05 1.1591387e-05 3.8579235e-07 -396.48078 0 1086300 -396.48078 -396.48078 -3.7449226e-09 -4.2726202e-09 -2.3475538e-09 -4.6145937e-09 -396.48078 0 1086329 -396.48078 -396.48078 -4.9369682e-10 -1.3056352e-09 -1.5730543e-09 1.3975991e-09 -396.48078 0 Loop time of 0.775681 on 1 procs for 841 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 = -396.479576124 -396.480783362 -396.480783362 Force two-norm initial, final = 0.531154 3.50702e-12 Force max component initial, final = 0.474662 1.37368e-12 Final line search alpha, max atom move = 1 1.37368e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6537 | 0.6537 | 0.6537 | 0.0 | 84.27 Neigh | 0.026486 | 0.026486 | 0.026486 | 0.0 | 3.41 Comm | 0.023796 | 0.023796 | 0.023796 | 0.0 | 3.07 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.11 Other | | 0.0707 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086329 -396.35276 -396.35276 91.989619 -197.91828 -182.03931 655.92645 -396.35276 0 1086400 -396.35488 -396.35488 7.9399679 32.639366 18.570105 -27.389567 -396.35488 0 1086500 -396.35492 -396.35492 2.6566281 0.71037242 7.5013831 -0.24187119 -396.35492 0 1086600 -396.35492 -396.35492 0.1768111 0.17675087 0.14941136 0.20427106 -396.35492 0 1086700 -396.35492 -396.35492 0.007488093 -0.0066826837 0.048139116 -0.018992153 -396.35492 0 1086800 -396.35492 -396.35492 -9.5231647e-07 3.1889751e-06 4.0905282e-06 -1.0136453e-05 -396.35492 0 1086865 -396.35492 -396.35492 7.1068798e-10 1.9372541e-08 6.0157965e-09 -2.3256274e-08 -396.35492 0 Loop time of 0.516933 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.352762834 -396.354922195 -396.354922195 Force two-norm initial, final = 0.639391 5.35169e-11 Force max component initial, final = 0.572719 2.03013e-11 Final line search alpha, max atom move = 1 2.03013e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42097 | 0.42097 | 0.42097 | 0.0 | 81.44 Neigh | 0.0326 | 0.0326 | 0.0326 | 0.0 | 6.31 Comm | 0.016614 | 0.016614 | 0.016614 | 0.0 | 3.21 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.10 Other | | 0.04614 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086865 -396.21562 -396.21562 115.57114 -307.31526 -135.29857 789.32724 -396.21562 0 1086900 -396.21928 -396.21928 -1.6149643 -30.538323 -58.639487 84.332918 -396.21928 0 1087000 -396.2194 -396.2194 0.079327784 1.6292108 0.31152016 -1.7027476 -396.2194 0 1087100 -396.2194 -396.2194 0.062350928 0.068607829 0.14959415 -0.031149196 -396.2194 0 1087200 -396.2194 -396.2194 -0.045745016 -0.048881172 -0.085282826 -0.0030710502 -396.2194 0 1087300 -396.2194 -396.2194 2.2950874e-08 -2.4883623e-05 8.2155462e-06 1.673693e-05 -396.2194 0 1087375 -396.2194 -396.2194 -7.3852476e-06 -8.6189133e-06 -7.4188345e-06 -6.1179948e-06 -396.2194 0 Loop time of 0.473692 on 1 procs for 510 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.215624124 -396.219404992 -396.219404992 Force two-norm initial, final = 0.777978 1.12968e-08 Force max component initial, final = 0.689285 7.52999e-09 Final line search alpha, max atom move = 1 7.52999e-09 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39008 | 0.39008 | 0.39008 | 0.0 | 82.35 Neigh | 0.025357 | 0.025357 | 0.025357 | 0.0 | 5.35 Comm | 0.014984 | 0.014984 | 0.014984 | 0.0 | 3.16 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.10 Other | | 0.04268 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087375 -396.07795 -396.07795 88.597082 -382.4314 -100.95858 749.18123 -396.07795 0 1087400 -396.08141 -396.08141 -28.634021 -115.93827 -52.946806 82.983014 -396.08141 0 1087500 -396.08172 -396.08172 -11.467358 4.0365505 -14.558863 -23.879763 -396.08172 0 1087600 -396.08173 -396.08173 0.03283468 1.885256 -2.4501137 0.66336179 -396.08173 0 1087700 -396.08174 -396.08174 -0.19688198 -0.17220531 -0.22977546 -0.18866517 -396.08174 0 1087800 -396.08174 -396.08174 -0.029883952 -0.040406431 -0.010200434 -0.03904499 -396.08174 0 1087900 -396.08174 -396.08174 -0.00075221637 -0.00063992315 -0.00048901978 -0.0011277062 -396.08174 0 1088000 -396.08174 -396.08174 -1.164562e-06 9.4572692e-06 -1.376187e-05 8.109146e-07 -396.08174 0 1088100 -396.08174 -396.08174 -4.3090131e-09 -1.2120607e-07 -1.1851112e-07 2.2679015e-07 -396.08174 0 1088103 -396.08174 -396.08174 -6.1001959e-09 -4.7335636e-08 3.300686e-08 -3.9718124e-09 -396.08174 0 Loop time of 0.695094 on 1 procs for 728 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 = -396.077946766 -396.081737112 -396.081737112 Force two-norm initial, final = 0.769701 1.87553e-10 Force max component initial, final = 0.654353 4.5344e-11 Final line search alpha, max atom move = 1 4.5344e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56413 | 0.56413 | 0.56413 | 0.0 | 81.16 Neigh | 0.045079 | 0.045079 | 0.045079 | 0.0 | 6.49 Comm | 0.022544 | 0.022544 | 0.022544 | 0.0 | 3.24 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.10 Other | | 0.0625 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088103 -396.12383 -396.12383 -33.709207 -43.722975 162.49612 -219.90077 -396.12383 0 1088200 -396.12412 -396.12412 -0.086835693 -0.98758109 0.1390888 0.58798521 -396.12412 0 1088300 -396.12412 -396.12412 -0.20413559 -0.15258711 -0.24911827 -0.21070137 -396.12412 0 1088400 -396.12412 -396.12412 -0.0097859715 -0.047593953 -0.0065633978 0.024799436 -396.12412 0 1088500 -396.12412 -396.12412 -0.05303391 -0.025271063 -0.033314495 -0.10051617 -396.12412 0 1088600 -396.12412 -396.12412 3.5377803e-05 0.00022692974 -0.00013506698 1.4270642e-05 -396.12412 0 1088700 -396.12412 -396.12412 4.8559428e-08 -1.0688893e-06 -7.5610962e-07 1.9706772e-06 -396.12412 0 1088800 -396.12412 -396.12412 1.0722641e-08 1.2905709e-08 -2.6862634e-09 2.1948477e-08 -396.12412 0 1088834 -396.12412 -396.12412 5.2989044e-09 3.2632483e-09 1.0047928e-08 2.5855371e-09 -396.12412 0 Loop time of 0.720183 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 = -396.123830046 -396.12412194 -396.12412194 Force two-norm initial, final = 0.248614 1.17188e-11 Force max component initial, final = 0.192103 8.77642e-12 Final line search alpha, max atom move = 1 8.77642e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61962 | 0.61962 | 0.61962 | 0.0 | 86.04 Neigh | 0.0096486 | 0.0096486 | 0.0096486 | 0.0 | 1.34 Comm | 0.021116 | 0.021116 | 0.021116 | 0.0 | 2.93 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.10 Other | | 0.06891 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1088834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088834 -395.99041 -395.99041 85.462598 -381.68562 -32.519204 670.59262 -395.99041 0 1088900 -395.99353 -395.99353 -35.256473 -14.19362 -24.646654 -66.929145 -395.99353 0 1089000 -395.99357 -395.99357 1.4506965 1.3723042 1.5066598 1.4731254 -395.99357 0 1089100 -395.99357 -395.99357 -1.0179897 -0.52020186 -0.76987658 -1.7638906 -395.99357 0 1089200 -395.99357 -395.99357 0.2646414 0.3682549 0.2814263 0.14424298 -395.99357 0 1089300 -395.99357 -395.99357 0.0015825927 0.0050241591 0.0018662483 -0.0021426292 -395.99357 0 1089400 -395.99357 -395.99357 4.6221926e-05 -1.6720358e-05 9.4185962e-05 6.1200174e-05 -395.99357 0 1089500 -395.99357 -395.99357 3.3188874e-05 2.7929758e-05 4.6698685e-05 2.4938177e-05 -395.99357 0 1089600 -395.99357 -395.99357 9.4582439e-07 8.123027e-07 1.1456369e-06 8.7953354e-07 -395.99357 0 1089661 -395.99357 -395.99357 -5.1986183e-09 -6.2131196e-09 -4.1632076e-09 -5.2195275e-09 -395.99357 0 Loop time of 0.855087 on 1 procs for 827 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 = -395.990408389 -395.993573525 -395.993573525 Force two-norm initial, final = 0.702555 1.11995e-11 Force max component initial, final = 0.58579 5.4299e-12 Final line search alpha, max atom move = 1 5.4299e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72306 | 0.72306 | 0.72306 | 0.0 | 84.56 Neigh | 0.02536 | 0.02536 | 0.02536 | 0.0 | 2.97 Comm | 0.025656 | 0.025656 | 0.025656 | 0.0 | 3.00 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.11 Other | | 0.07995 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 52 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 : 1089661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089661 -395.86708 -395.86708 106.68117 -321.27929 19.898568 621.42424 -395.86708 0 1089700 -395.86983 -395.86983 -18.853238 -14.994629 2.8638355 -44.42892 -395.86983 0 1089800 -395.86995 -395.86995 2.1121321 5.93498 1.2686399 -0.86722357 -395.86995 0 1089900 -395.86995 -395.86995 1.7655355 0.6215493 2.0166456 2.6584117 -395.86995 0 1090000 -395.86996 -395.86996 -0.62089501 -0.32972617 -0.42951366 -1.1034452 -395.86996 0 1090100 -395.86996 -395.86996 -0.015990624 -0.01081469 -0.025016975 -0.012140208 -395.86996 0 1090200 -395.86996 -395.86996 1.1795545e-05 3.7742362e-05 -0.00010410651 0.00010175078 -395.86996 0 1090300 -395.86996 -395.86996 2.0548076e-06 -7.9587234e-05 4.9445239e-05 3.6306418e-05 -395.86996 0 1090388 -395.86996 -395.86996 3.6562098e-07 4.9195284e-07 2.2457933e-07 3.8033076e-07 -395.86996 0 Loop time of 0.771518 on 1 procs for 727 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 = -395.867077858 -395.869955172 -395.869955172 Force two-norm initial, final = 0.638783 1.45404e-09 Force max component initial, final = 0.542935 4.30006e-10 Final line search alpha, max atom move = 1 4.30006e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64534 | 0.64534 | 0.64534 | 0.0 | 83.65 Neigh | 0.030992 | 0.030992 | 0.030992 | 0.0 | 4.02 Comm | 0.023106 | 0.023106 | 0.023106 | 0.0 | 2.99 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.10 Other | | 0.07116 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 63 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 : 1090388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090388 -395.7572 -395.7572 136.63219 -242.08755 68.593986 583.39013 -395.7572 0 1090400 -395.75929 -395.75929 -9.6387372 5.5103878 -23.94137 -10.48523 -395.75929 0 1090500 -395.75976 -395.75976 -3.4846125 6.7243175 -8.9118117 -8.2663433 -395.75976 0 1090600 -395.75976 -395.75976 0.14400237 0.72769832 -0.020350498 -0.27534072 -395.75976 0 1090700 -395.75976 -395.75976 -0.00076811288 -0.0029097943 -0.0013782372 0.0019836928 -395.75976 0 1090800 -395.75976 -395.75976 1.7290499e-05 5.6181098e-05 3.2808906e-05 -3.7118508e-05 -395.75976 0 1090900 -395.75976 -395.75976 -4.0865032e-08 -9.4570375e-09 -6.6218231e-08 -4.6919828e-08 -395.75976 0 1090965 -395.75976 -395.75976 1.509953e-09 4.6285387e-09 3.1271301e-09 -3.2258097e-09 -395.75976 0 Loop time of 0.567792 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.757200057 -395.759757212 -395.759757212 Force two-norm initial, final = 0.580501 8.6803e-12 Force max component initial, final = 0.50981 4.04649e-12 Final line search alpha, max atom move = 1 4.04649e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46741 | 0.46741 | 0.46741 | 0.0 | 82.32 Neigh | 0.032577 | 0.032577 | 0.032577 | 0.0 | 5.74 Comm | 0.017426 | 0.017426 | 0.017426 | 0.0 | 3.07 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.09 Other | | 0.04972 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 61 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 : 1090965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090965 -395.66634 -395.66634 148.28141 -197.7975 106.78528 535.85644 -395.66634 0 1091000 -395.66833 -395.66833 15.797941 15.159971 5.7057819 26.528069 -395.66833 0 1091100 -395.66841 -395.66841 -3.7422274 -2.2871425 -7.2271233 -1.7124164 -395.66841 0 1091200 -395.66842 -395.66842 2.0094656 1.2959489 3.3554655 1.3769823 -395.66842 0 1091300 -395.66842 -395.66842 -0.0092901228 0.0093628017 0.0012961871 -0.038529357 -395.66842 0 1091400 -395.66842 -395.66842 -7.4752867e-05 -6.5731864e-05 -0.00013336957 -2.5157171e-05 -395.66842 0 1091500 -395.66842 -395.66842 -1.4400304e-06 6.7046243e-06 1.2982829e-05 -2.4007544e-05 -395.66842 0 1091600 -395.66842 -395.66842 -1.3593469e-07 3.3632229e-07 -3.4027991e-07 -4.0384644e-07 -395.66842 0 1091661 -395.66842 -395.66842 3.5871759e-08 8.3673706e-08 -6.3617858e-08 8.7559428e-08 -395.66842 0 Loop time of 0.654455 on 1 procs for 696 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 = -395.666340139 -395.668415125 -395.668415125 Force two-norm initial, final = 0.528494 1.30145e-10 Force max component initial, final = 0.468386 7.65311e-11 Final line search alpha, max atom move = 1 7.65311e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54796 | 0.54796 | 0.54796 | 0.0 | 83.73 Neigh | 0.028822 | 0.028822 | 0.028822 | 0.0 | 4.40 Comm | 0.019621 | 0.019621 | 0.019621 | 0.0 | 3.00 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.10 Other | | 0.05729 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091661 -395.59706 -395.59706 102.89362 -264.03542 127.77773 444.93855 -395.59706 0 1091700 -395.59832 -395.59832 44.046247 59.544321 3.433491 69.16093 -395.59832 0 1091800 -395.59838 -395.59838 -2.2806759 -0.88619172 -6.518156 0.56231989 -395.59838 0 1091900 -395.59838 -395.59838 -0.99805358 -2.5859013 0.66014782 -1.0684073 -395.59838 0 1092000 -395.59839 -395.59839 -0.44531305 -0.9199981 0.46450553 -0.8804466 -395.59839 0 1092100 -395.59839 -395.59839 0.011652502 0.005887045 0.00067196663 0.028398494 -395.59839 0 1092200 -395.59839 -395.59839 -0.0012600066 -0.0021240967 -0.0013939118 -0.0002620114 -395.59839 0 1092300 -395.59839 -395.59839 -2.1546847e-05 3.3945871e-05 -1.9562554e-05 -7.902386e-05 -395.59839 0 1092400 -395.59839 -395.59839 -1.1724944e-08 -5.4840174e-07 -4.8600128e-07 9.9922818e-07 -395.59839 0 1092500 -395.59839 -395.59839 -5.48183e-09 1.7908641e-08 4.6363928e-09 -3.8990524e-08 -395.59839 0 1092535 -395.59839 -395.59839 2.1235169e-09 1.6528946e-08 1.6655282e-08 -2.6813678e-08 -395.59839 0 Loop time of 0.83197 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.597057991 -395.598385196 -395.598385196 Force two-norm initial, final = 0.478609 3.14226e-11 Force max component initial, final = 0.389017 2.3442e-11 Final line search alpha, max atom move = 1 2.3442e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71548 | 0.71548 | 0.71548 | 0.0 | 86.00 Neigh | 0.017335 | 0.017335 | 0.017335 | 0.0 | 2.08 Comm | 0.023722 | 0.023722 | 0.023722 | 0.0 | 2.85 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.10 Other | | 0.07445 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1092535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092535 -395.54866 -395.54866 44.452652 -321.70508 123.96031 331.10273 -395.54866 0 1092600 -395.54931 -395.54931 3.4221581 3.0164817 3.0177406 4.232252 -395.54931 0 1092700 -395.54933 -395.54933 -0.075841236 -0.73527551 0.14128258 0.36646922 -395.54933 0 1092800 -395.54933 -395.54933 1.2383969 0.56716289 2.1119474 1.0360805 -395.54933 0 1092900 -395.54933 -395.54933 0.081103375 0.30362562 -1.0597923 0.99947683 -395.54933 0 1093000 -395.54933 -395.54933 -0.02073228 -0.01286125 -0.031841844 -0.017493746 -395.54933 0 1093100 -395.54933 -395.54933 -4.5262405e-06 6.1011709e-05 -3.4337181e-05 -4.0253249e-05 -395.54933 0 1093187 -395.54933 -395.54933 -4.6313966e-06 -3.4819578e-06 -5.0522157e-06 -5.3600163e-06 -395.54933 0 Loop time of 0.630858 on 1 procs for 652 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 = -395.548664643 -395.549327878 -395.549327878 Force two-norm initial, final = 0.42375 8.84926e-09 Force max component initial, final = 0.289549 4.68688e-09 Final line search alpha, max atom move = 1 4.68688e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53871 | 0.53871 | 0.53871 | 0.0 | 85.39 Neigh | 0.01736 | 0.01736 | 0.01736 | 0.0 | 2.75 Comm | 0.018116 | 0.018116 | 0.018116 | 0.0 | 2.87 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.03 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.09 Other | | 0.05593 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093187 -395.5219 -395.5219 37.75709 -202.9127 87.302363 228.88161 -395.5219 0 1093200 -395.52209 -395.52209 -2.8471107 -2.9220646 2.2868831 -7.9061506 -395.52209 0 1093300 -395.52217 -395.52217 -1.3777345 -1.8295975 -1.8133725 -0.49023337 -395.52217 0 1093400 -395.52217 -395.52217 0.010324539 0.013715854 -0.04749484 0.064752604 -395.52217 0 1093500 -395.52217 -395.52217 0.020086352 0.0016278099 0.068965447 -0.010334202 -395.52217 0 1093600 -395.52217 -395.52217 -7.0081198e-06 -0.00035182215 -9.1365286e-05 0.00042216308 -395.52217 0 1093700 -395.52217 -395.52217 -9.3503471e-08 -3.6270804e-07 4.5781816e-07 -3.7562053e-07 -395.52217 0 1093728 -395.52217 -395.52217 -8.6113324e-08 -9.7062177e-08 -3.0171533e-08 -1.3110626e-07 -395.52217 0 Loop time of 0.514267 on 1 procs for 541 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.521904832 -395.522173973 -395.522173973 Force two-norm initial, final = 0.280994 1.45394e-10 Force max component initial, final = 0.200183 1.1466e-10 Final line search alpha, max atom move = 1 1.1466e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44457 | 0.44457 | 0.44457 | 0.0 | 86.45 Neigh | 0.0093381 | 0.0093381 | 0.0093381 | 0.0 | 1.82 Comm | 0.014467 | 0.014467 | 0.014467 | 0.0 | 2.81 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.10 Other | | 0.04529 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1093728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093728 -395.51856 -395.51856 39.240323 -6.3623253 17.687855 106.39544 -395.51856 0 1093800 -395.5186 -395.5186 4.5410975 6.4365228 5.992359 1.1944105 -395.5186 0 1093900 -395.5186 -395.5186 1.6094763 0.95148133 3.8787396 -0.0017920601 -395.5186 0 1094000 -395.5186 -395.5186 0.30336687 -0.090310052 0.19532519 0.80508548 -395.5186 0 1094094 -395.5186 -395.5186 -0.0019722377 -0.020852717 -0.024218045 0.039154049 -395.5186 0 Loop time of 0.340957 on 1 procs for 366 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 = -395.51855717 -395.518603184 -395.518603184 Force two-norm initial, final = 0.0955685 7.75681e-05 Force max component initial, final = 0.093064 3.42476e-05 Final line search alpha, max atom move = 1 3.42476e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29476 | 0.29476 | 0.29476 | 0.0 | 86.45 Neigh | 0.006865 | 0.006865 | 0.006865 | 0.0 | 2.01 Comm | 0.0095158 | 0.0095158 | 0.0095158 | 0.0 | 2.79 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.09 Other | | 0.02944 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1094094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094094 -395.53886 -395.53886 27.576838 181.52387 -54.625687 -44.167667 -395.53886 0 1094100 -395.53891 -395.53891 26.937515 31.166536 22.096353 27.549657 -395.53891 0 1094200 -395.53894 -395.53894 1.5200191 2.5245495 1.0515474 0.98396035 -395.53894 0 1094300 -395.53894 -395.53894 -0.11021059 -0.11070512 -0.20855243 -0.011374223 -395.53894 0 1094400 -395.53894 -395.53894 -0.45004697 -0.36235462 -0.58533447 -0.4024518 -395.53894 0 1094500 -395.53894 -395.53894 -5.9968398e-06 0.00014583742 -0.00012407919 -3.9748747e-05 -395.53894 0 1094600 -395.53894 -395.53894 -6.6339433e-09 -3.9930074e-08 -7.9470644e-08 9.9498888e-08 -395.53894 0 1094699 -395.53894 -395.53894 -7.0220839e-09 -9.904363e-09 -1.1343388e-08 1.814989e-10 -395.53894 0 Loop time of 0.60309 on 1 procs for 605 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 = -395.53886267 -395.538936923 -395.538936923 Force two-norm initial, final = 0.172202 1.45697e-11 Force max component initial, final = 0.158787 9.92317e-12 Final line search alpha, max atom move = 1 9.92317e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52809 | 0.52809 | 0.52809 | 0.0 | 87.56 Neigh | 0.003201 | 0.003201 | 0.003201 | 0.0 | 0.53 Comm | 0.016447 | 0.016447 | 0.016447 | 0.0 | 2.73 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.10 Other | | 0.0546 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094699 -395.58177 -395.58177 -7.502255 290.48577 -94.624733 -218.3678 -395.58177 0 1094700 -395.58182 -395.58182 12.968168 12.540529 -27.165835 53.529811 -395.58182 0 1094800 -395.5822 -395.5822 -0.21754626 6.6935949 -0.95307159 -6.3931621 -395.5822 0 1094900 -395.58221 -395.58221 -0.048650306 -0.090794126 -0.031422195 -0.023734598 -395.58221 0 1095000 -395.58221 -395.58221 0.0002954869 -0.002820696 -0.0016892693 0.005396426 -395.58221 0 1095100 -395.58221 -395.58221 7.7251954e-07 3.0888249e-05 -3.4038818e-05 5.4681276e-06 -395.58221 0 1095200 -395.58221 -395.58221 -4.207253e-08 -1.9501455e-08 1.1617926e-09 -1.0787793e-07 -395.58221 0 1095256 -395.58221 -395.58221 2.3629204e-08 1.4709052e-08 2.7635305e-08 2.8543254e-08 -395.58221 0 Loop time of 0.618688 on 1 procs for 557 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 = -395.581772982 -395.582205069 -395.582205069 Force two-norm initial, final = 0.333663 3.72342e-11 Force max component initial, final = 0.254098 2.49698e-11 Final line search alpha, max atom move = 1 2.49698e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52952 | 0.52952 | 0.52952 | 0.0 | 85.59 Neigh | 0.014179 | 0.014179 | 0.014179 | 0.0 | 2.29 Comm | 0.017416 | 0.017416 | 0.017416 | 0.0 | 2.81 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.10 Other | | 0.0568 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1095256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095256 -395.64704 -395.64704 -99.76229 232.73733 -102.96083 -429.06337 -395.64704 0 1095300 -395.64826 -395.64826 61.074641 98.647046 12.012629 72.564248 -395.64826 0 1095400 -395.64833 -395.64833 1.6334289 3.1295513 0.17803846 1.5926969 -395.64833 0 1095500 -395.64833 -395.64833 0.61444871 -0.11112376 1.0348752 0.91959468 -395.64833 0 1095600 -395.64833 -395.64833 0.71149526 0.75398176 1.2878318 0.092672169 -395.64833 0 1095700 -395.64833 -395.64833 0.0018817788 -0.003378817 -0.01497612 0.024000273 -395.64833 0 1095800 -395.64833 -395.64833 -0.00053177192 -0.00093158127 0.0014205714 -0.0020843059 -395.64833 0 1095900 -395.64833 -395.64833 -7.1040557e-05 -9.0159149e-05 -6.1014417e-05 -6.1948105e-05 -395.64833 0 1096000 -395.64833 -395.64833 -3.1976009e-08 -2.0561751e-07 1.3592299e-08 9.609718e-08 -395.64833 0 1096061 -395.64833 -395.64833 9.1413809e-09 -3.1841206e-09 8.1381269e-09 2.2470137e-08 -395.64833 0 Loop time of 0.937684 on 1 procs for 805 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.647036817 -395.648329035 -395.648329035 Force two-norm initial, final = 0.4482 2.2129e-11 Force max component initial, final = 0.375283 1.96551e-11 Final line search alpha, max atom move = 1 1.96551e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79227 | 0.79227 | 0.79227 | 0.0 | 84.49 Neigh | 0.034053 | 0.034053 | 0.034053 | 0.0 | 3.63 Comm | 0.026825 | 0.026825 | 0.026825 | 0.0 | 2.86 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.10 Other | | 0.08346 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096061 -395.73661 -395.73661 -194.75504 127.18762 -88.942122 -622.51063 -395.73661 0 1096100 -395.73897 -395.73897 -20.231852 -6.1842269 -19.920625 -34.590703 -395.73897 0 1096200 -395.73908 -395.73908 -0.35321524 -0.19561883 -0.16169566 -0.70233123 -395.73908 0 1096300 -395.73908 -395.73908 -0.089032283 -0.098003918 -0.13987399 -0.029218947 -395.73908 0 1096400 -395.73908 -395.73908 -0.11502634 -0.1145731 -0.16468409 -0.06582184 -395.73908 0 1096500 -395.73908 -395.73908 7.7854775e-05 0.00019214265 0.00032329442 -0.00028187275 -395.73908 0 1096600 -395.73908 -395.73908 -1.8112881e-05 -1.7179647e-05 -1.8146182e-05 -1.9012813e-05 -395.73908 0 1096700 -395.73908 -395.73908 5.2167175e-08 4.8138697e-08 5.0721561e-08 5.7641268e-08 -395.73908 0 1096800 -395.73908 -395.73908 1.673078e-08 2.9459445e-08 -1.6128892e-09 2.2345783e-08 -395.73908 0 1096837 -395.73908 -395.73908 -4.7335936e-09 -1.9233057e-08 7.0428186e-09 -2.0105425e-09 -395.73908 0 Loop time of 0.896457 on 1 procs for 776 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.736611729 -395.739079881 -395.739079881 Force two-norm initial, final = 0.5799 1.8253e-11 Force max component initial, final = 0.544367 1.68117e-11 Final line search alpha, max atom move = 1 1.68117e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74618 | 0.74618 | 0.74618 | 0.0 | 83.24 Neigh | 0.021978 | 0.021978 | 0.021978 | 0.0 | 2.45 Comm | 0.035982 | 0.035982 | 0.035982 | 0.0 | 4.01 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.10 Other | | 0.09126 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1096837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096837 -395.85009 -395.85009 -207.55228 158.48623 -57.851181 -723.2919 -395.85009 0 1096900 -395.85321 -395.85321 -26.635899 -59.788307 25.389044 -45.508434 -395.85321 0 1097000 -395.85329 -395.85329 1.1072829 1.1737845 0.91206305 1.2360011 -395.85329 0 1097100 -395.85329 -395.85329 -0.070948762 -0.039235162 -0.031745457 -0.14186567 -395.85329 0 1097109 -395.85329 -395.85329 0.084564541 0.043249344 0.16054963 0.049894652 -395.85329 0 Loop time of 0.333057 on 1 procs for 272 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 = -395.850093936 -395.853290794 -395.853290794 Force two-norm initial, final = 0.672563 0.00015188 Force max component initial, final = 0.632298 0.000140315 Final line search alpha, max atom move = 1 0.000140315 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25646 | 0.25646 | 0.25646 | 0.0 | 77.00 Neigh | 0.038719 | 0.038719 | 0.038719 | 0.0 | 11.63 Comm | 0.010701 | 0.010701 | 0.010701 | 0.0 | 3.21 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.09 Other | | 0.02684 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097109 -395.9819 -395.9819 -166.38463 264.68906 -14.546821 -749.29612 -395.9819 0 1097200 -395.98531 -395.98531 -33.261366 -26.22128 -21.19587 -52.366948 -395.98531 0 1097300 -395.98531 -395.98531 -0.23795202 -2.2199673 -1.8511415 3.3572528 -395.98531 0 1097400 -395.98532 -395.98532 1.8903875 1.6030139 3.7276001 0.34054859 -395.98532 0 1097500 -395.98532 -395.98532 0.23160339 0.36062156 0.12244079 0.21174783 -395.98532 0 1097600 -395.98532 -395.98532 0.00044524006 0.00093373582 0.00012718925 0.0002747951 -395.98532 0 1097700 -395.98532 -395.98532 -2.9376543e-08 -2.737008e-07 2.9294127e-07 -1.073701e-07 -395.98532 0 1097767 -395.98532 -395.98532 -3.4836096e-09 -1.5051756e-09 -7.0257772e-10 -8.2430753e-09 -395.98532 0 Loop time of 0.766076 on 1 procs for 658 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.981900773 -395.985315731 -395.985315731 Force two-norm initial, final = 0.720372 1.05219e-11 Force max component initial, final = 0.654828 7.20495e-12 Final line search alpha, max atom move = 1 7.20495e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64297 | 0.64297 | 0.64297 | 0.0 | 83.93 Neigh | 0.035098 | 0.035098 | 0.035098 | 0.0 | 4.58 Comm | 0.021615 | 0.021615 | 0.021615 | 0.0 | 2.82 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.10 Other | | 0.06552 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097767 -396.12366 -396.12366 -110.81618 372.00687 34.394748 -738.85015 -396.12366 0 1097800 -396.12681 -396.12681 19.639965 41.831843 -8.3913329 25.479386 -396.12681 0 1097900 -396.12705 -396.12705 -2.2489459 -4.2062371 -4.2321286 1.6915281 -396.12705 0 1098000 -396.12705 -396.12705 -1.5405165 -1.5718646 -1.4172957 -1.6323893 -396.12705 0 1098100 -396.12705 -396.12705 0.55949945 0.51992934 0.4775695 0.68099951 -396.12705 0 1098200 -396.12705 -396.12705 -0.025155756 0.010596574 -0.044341032 -0.041722811 -396.12705 0 1098300 -396.12705 -396.12705 0.0058115876 0.0034562385 0.0062837801 0.0076947441 -396.12705 0 1098400 -396.12705 -396.12705 -3.4213798e-05 -2.0698754e-05 -3.4328291e-05 -4.7614348e-05 -396.12705 0 1098402 -396.12705 -396.12705 -3.8745745e-06 -4.6642558e-05 -1.1293659e-05 4.6312493e-05 -396.12705 0 Loop time of 1.09963 on 1 procs for 635 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 = -396.123659706 -396.12704776 -396.12704776 Force two-norm initial, final = 0.749999 6.32424e-08 Force max component initial, final = 0.645541 4.07333e-08 Final line search alpha, max atom move = 1 4.07333e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94667 | 0.94667 | 0.94667 | 0.0 | 86.09 Neigh | 0.029636 | 0.029636 | 0.029636 | 0.0 | 2.70 Comm | 0.032247 | 0.032247 | 0.032247 | 0.0 | 2.93 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.07 Other | | 0.09017 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098402 -396.267 -396.267 -81.890383 415.71625 77.737396 -739.12479 -396.267 0 1098500 -396.27038 -396.27038 -39.742057 -62.905119 -46.384569 -9.9364821 -396.27038 0 1098600 -396.27042 -396.27042 -2.5311228 -1.5521606 -3.8632829 -2.1779249 -396.27042 0 1098700 -396.27042 -396.27042 0.34224582 0.42861167 0.15917512 0.43895066 -396.27042 0 1098800 -396.27042 -396.27042 -0.0011587698 0.0049407889 -0.0093652166 0.00094811831 -396.27042 0 1098900 -396.27042 -396.27042 -1.910377e-05 1.1361234e-05 -0.00016101611 9.2343568e-05 -396.27042 0 1098945 -396.27042 -396.27042 0.00036798339 0.00063829829 0.00027617977 0.00018947212 -396.27042 0 Loop time of 1.0652 on 1 procs for 543 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 = -396.266997013 -396.270417501 -396.270417501 Force two-norm initial, final = 0.770982 6.30967e-07 Force max component initial, final = 0.645671 5.57339e-07 Final line search alpha, max atom move = 1 5.57339e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86346 | 0.86346 | 0.86346 | 0.0 | 81.06 Neigh | 0.064561 | 0.064561 | 0.064561 | 0.0 | 6.06 Comm | 0.030683 | 0.030683 | 0.030683 | 0.0 | 2.88 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.05 Other | | 0.1058 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 94 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098945 -396.40578 -396.40578 -104.25702 341.72249 104.11724 -758.6108 -396.40578 0 1099000 -396.40884 -396.40884 0.7167559 -9.0748362 5.1637691 6.0613348 -396.40884 0 1099100 -396.40893 -396.40893 -0.22750567 0.15052745 -2.8002701 1.9672256 -396.40893 0 1099200 -396.40893 -396.40893 -0.069815962 -0.15383016 0.0073527992 -0.062970528 -396.40893 0 1099300 -396.40893 -396.40893 0.045171839 0.044877976 0.043585262 0.047052278 -396.40893 0 1099400 -396.40893 -396.40893 -2.2485536e-07 -1.4692029e-05 1.7834226e-05 -3.8167633e-06 -396.40893 0 1099500 -396.40893 -396.40893 -6.8834633e-07 -6.0458463e-07 -8.4027908e-07 -6.2017527e-07 -396.40893 0 1099600 -396.40893 -396.40893 -2.9201262e-09 -1.2339538e-08 -1.6132927e-09 5.1924519e-09 -396.40893 0 1099605 -396.40893 -396.40893 6.1845602e-09 1.0078909e-08 9.8499309e-09 -1.3751596e-09 -396.40893 0 Loop time of 0.77385 on 1 procs for 660 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.405775605 -396.408932907 -396.408932907 Force two-norm initial, final = 0.75858 1.29511e-11 Force max component initial, final = 0.662607 8.79979e-12 Final line search alpha, max atom move = 1 8.79979e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65347 | 0.65347 | 0.65347 | 0.0 | 84.44 Neigh | 0.02678 | 0.02678 | 0.02678 | 0.0 | 3.46 Comm | 0.022275 | 0.022275 | 0.022275 | 0.0 | 2.88 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.10 Other | | 0.07038 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099605 -396.53219 -396.53219 -82.923145 241.60189 155.51325 -645.88457 -396.53219 0 1099700 -396.53394 -396.53394 -4.6803222 3.2127816 -2.1395813 -15.114167 -396.53394 0 1099800 -396.53394 -396.53394 -1.4531304 -1.3805289 -2.7289172 -0.2499451 -396.53394 0 1099900 -396.53394 -396.53394 -0.72181659 -1.2238878 0.24285034 -1.1844123 -396.53394 0 1100000 -396.53394 -396.53394 -0.13108943 -0.35204124 -0.067535679 0.026308623 -396.53394 0 1100100 -396.53394 -396.53394 -0.016046897 -0.0061137729 -0.039823663 -0.0022032543 -396.53394 0 1100200 -396.53394 -396.53394 -7.8896691e-05 -0.00024561693 5.2948091e-06 3.6320456e-06 -396.53394 0 1100300 -396.53394 -396.53394 -2.4423834e-06 -2.101545e-06 -6.6002861e-06 1.3746808e-06 -396.53394 0 1100400 -396.53394 -396.53394 7.6741083e-08 8.1962586e-08 5.5438209e-08 9.2822453e-08 -396.53394 0 1100413 -396.53394 -396.53394 -7.5502388e-09 -4.7299284e-09 -5.8039664e-09 -1.2116822e-08 -396.53394 0 Loop time of 1.00163 on 1 procs for 808 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.532189515 -396.533942425 -396.533942425 Force two-norm initial, final = 0.63389 2.31884e-11 Force max component initial, final = 0.564078 1.05849e-11 Final line search alpha, max atom move = 1 1.05849e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85724 | 0.85724 | 0.85724 | 0.0 | 85.58 Neigh | 0.030511 | 0.030511 | 0.030511 | 0.0 | 3.05 Comm | 0.026829 | 0.026829 | 0.026829 | 0.0 | 2.68 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.09 Other | | 0.08594 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 54 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 : 1100413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100413 -396.63638 -396.63638 -73.991735 113.72706 210.16809 -545.87035 -396.63638 0 1100500 -396.63744 -396.63744 5.1513175 3.9049947 2.812656 8.7363019 -396.63744 0 1100600 -396.63745 -396.63745 -0.77998238 -0.19214637 -1.8327719 -0.31502885 -396.63745 0 1100700 -396.63745 -396.63745 0.05659742 -0.20008134 0.2554949 0.1143787 -396.63745 0 1100800 -396.63745 -396.63745 -0.01475801 -0.031322388 -0.0042336659 -0.0087179752 -396.63745 0 1100900 -396.63745 -396.63745 -1.8515185e-05 -2.5014397e-05 8.6831787e-05 -0.00011736294 -396.63745 0 1101000 -396.63745 -396.63745 -9.8173671e-08 -9.3500953e-07 1.6627964e-07 4.7420888e-07 -396.63745 0 1101064 -396.63745 -396.63745 2.1023166e-08 -7.9085168e-08 5.6492746e-08 8.566192e-08 -396.63745 0 Loop time of 0.824842 on 1 procs for 651 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 = -396.63638078 -396.637449059 -396.637449059 Force two-norm initial, final = 0.530272 2.68932e-10 Force max component initial, final = 0.476694 7.48239e-11 Final line search alpha, max atom move = 1 7.48239e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70159 | 0.70159 | 0.70159 | 0.0 | 85.06 Neigh | 0.031503 | 0.031503 | 0.031503 | 0.0 | 3.82 Comm | 0.022332 | 0.022332 | 0.022332 | 0.0 | 2.71 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.09 Other | | 0.06855 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 58 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 : 1101064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101064 -396.71557 -396.71557 -93.644813 -45.280466 245.31748 -480.97145 -396.71557 0 1101100 -396.71635 -396.71635 2.4365195 25.698348 6.6362941 -25.025083 -396.71635 0 1101200 -396.71644 -396.71644 1.1567611 3.7589656 -0.92536858 0.63668637 -396.71644 0 1101300 -396.71644 -396.71644 -0.23765191 -0.27107109 -0.2157207 -0.22616394 -396.71644 0 1101400 -396.71644 -396.71644 -0.036317784 -0.25122909 0.44295966 -0.30068392 -396.71644 0 1101500 -396.71644 -396.71644 5.1731532e-05 0.00060314889 0.00051336603 -0.00096132033 -396.71644 0 1101600 -396.71644 -396.71644 -1.0391259e-06 -1.3194125e-06 3.5778314e-06 -5.3757965e-06 -396.71644 0 1101700 -396.71644 -396.71644 1.922811e-08 3.5176904e-08 -3.7788601e-09 2.6286285e-08 -396.71644 0 1101704 -396.71644 -396.71644 1.732659e-09 1.5080137e-09 1.9753883e-09 1.7145751e-09 -396.71644 0 Loop time of 1.13879 on 1 procs for 640 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.715569567 -396.716444216 -396.716444216 Force two-norm initial, final = 0.48085 6.03243e-12 Force max component initial, final = 0.41999 1.72446e-12 Final line search alpha, max atom move = 1 1.72446e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9831 | 0.9831 | 0.9831 | 0.0 | 86.33 Neigh | 0.040749 | 0.040749 | 0.040749 | 0.0 | 3.58 Comm | 0.033685 | 0.033685 | 0.033685 | 0.0 | 2.96 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.06 Other | | 0.08043 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101704 -396.77034 -396.77034 -114.62307 -198.98548 260.5569 -405.44064 -396.77034 0 1101800 -396.77105 -396.77105 8.7818346 -7.3836653 9.2643931 24.464776 -396.77105 0 1101900 -396.77106 -396.77106 0.91643357 3.4194372 0.23357024 -0.90370667 -396.77106 0 1102000 -396.77106 -396.77106 -0.10046493 -0.038082229 -0.21382742 -0.049485143 -396.77106 0 1102100 -396.77106 -396.77106 -0.00034288999 -0.00035167615 -0.00036057626 -0.00031641756 -396.77106 0 1102200 -396.77106 -396.77106 1.609663e-09 4.7673972e-08 -3.72108e-08 -5.6341826e-09 -396.77106 0 1102297 -396.77106 -396.77106 1.294486e-09 4.0656354e-09 1.5517593e-09 -1.7339368e-09 -396.77106 0 Loop time of 0.757322 on 1 procs for 593 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.77033643 -396.771058528 -396.771058528 Force two-norm initial, final = 0.461483 4.28163e-12 Force max component initial, final = 0.354003 3.54979e-12 Final line search alpha, max atom move = 1 3.54979e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62631 | 0.62631 | 0.62631 | 0.0 | 82.70 Neigh | 0.027927 | 0.027927 | 0.027927 | 0.0 | 3.69 Comm | 0.016922 | 0.016922 | 0.016922 | 0.0 | 2.23 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.08 Other | | 0.08544 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102297 -396.80216 -396.80216 -133.40875 -343.56702 243.86636 -300.52561 -396.80216 0 1102300 -396.80225 -396.80225 26.035475 81.119627 -31.78101 28.76781 -396.80225 0 1102400 -396.80264 -396.80264 -17.631093 -20.701562 -30.667187 -1.5245304 -396.80264 0 1102500 -396.80265 -396.80265 0.39656615 -0.30470891 0.47204595 1.0223614 -396.80265 0 1102600 -396.80265 -396.80265 -0.56519721 -0.17139299 -0.54309051 -0.98110812 -396.80265 0 1102700 -396.80265 -396.80265 0.14294671 -0.29976381 0.29439916 0.43420478 -396.80265 0 1102800 -396.80265 -396.80265 -0.0056655473 0.15902436 -0.19449022 0.018469214 -396.80265 0 1102864 -396.80265 -396.80265 -0.032412189 -0.038675899 -0.041655506 -0.016905162 -396.80265 0 Loop time of 0.560033 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 = -396.802161322 -396.80264796 -396.80264796 Force two-norm initial, final = 0.45609 5.21914e-05 Force max component initial, final = 0.299945 3.63535e-05 Final line search alpha, max atom move = 1 3.63535e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46654 | 0.46654 | 0.46654 | 0.0 | 83.31 Neigh | 0.031564 | 0.031564 | 0.031564 | 0.0 | 5.64 Comm | 0.016191 | 0.016191 | 0.016191 | 0.0 | 2.89 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.09 Other | | 0.0451 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102864 -396.81243 -396.81243 -143.7423 -453.57175 208.31018 -185.96534 -396.81243 0 1102900 -396.81269 -396.81269 -6.5361646 -1.0206528 -1.2322803 -17.355561 -396.81269 0 1103000 -396.81272 -396.81272 -7.1954576 -7.1265624 1.1454019 -15.605212 -396.81272 0 1103100 -396.81272 -396.81272 -1.8449993 -1.2503837 1.6486993 -5.9333136 -396.81272 0 1103200 -396.81272 -396.81272 -0.65810763 -2.0320816 -0.36079266 0.4185514 -396.81272 0 1103300 -396.81272 -396.81272 0.036009567 0.02202004 -0.057628188 0.14363685 -396.81272 0 1103400 -396.81272 -396.81272 0.0038336995 0.0016633636 -0.0070504046 0.01688814 -396.81272 0 1103500 -396.81272 -396.81272 0.0004852622 0.00061992836 0.00015542398 0.00068043427 -396.81272 0 1103600 -396.81272 -396.81272 -1.8398077e-07 -1.3336735e-07 -1.5069548e-07 -2.6787947e-07 -396.81272 0 1103683 -396.81272 -396.81272 -2.7022248e-09 6.8048784e-09 -1.2106911e-09 -1.3700862e-08 -396.81272 0 Loop time of 0.824492 on 1 procs for 819 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 = -396.812433298 -396.812717353 -396.812717353 Force two-norm initial, final = 0.46755 1.89617e-11 Force max component initial, final = 0.395935 1.19593e-11 Final line search alpha, max atom move = 1 1.19593e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71489 | 0.71489 | 0.71489 | 0.0 | 86.71 Neigh | 0.020449 | 0.020449 | 0.020449 | 0.0 | 2.48 Comm | 0.021959 | 0.021959 | 0.021959 | 0.0 | 2.66 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.09 Other | | 0.06627 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103683 -396.80117 -396.80117 -113.82343 -485.23866 211.7882 -68.019823 -396.80117 0 1103700 -396.80132 -396.80132 -4.1260982 -3.1281595 -7.0879697 -2.1621654 -396.80132 0 1103800 -396.80133 -396.80133 -2.8801518 -3.3713223 -2.7310622 -2.538071 -396.80133 0 1103900 -396.80133 -396.80133 -0.046837529 -0.040746244 -0.08183218 -0.017934162 -396.80133 0 1104000 -396.80133 -396.80133 0.00034191867 0.0024774462 -0.0072630619 0.0058113717 -396.80133 0 1104100 -396.80133 -396.80133 -9.2196346e-07 7.0890367e-06 -7.0106561e-06 -2.844271e-06 -396.80133 0 1104200 -396.80133 -396.80133 -3.6797303e-09 -1.9207347e-09 5.0800998e-09 -1.4198556e-08 -396.80133 0 1104201 -396.80133 -396.80133 2.8896632e-08 2.744254e-08 2.1055973e-08 3.8191383e-08 -396.80133 0 Loop time of 0.563287 on 1 procs for 518 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 = -396.801165565 -396.801327297 -396.801327297 Force two-norm initial, final = 0.467275 4.88838e-11 Force max component initial, final = 0.42353 3.33317e-11 Final line search alpha, max atom move = 1 3.33317e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49802 | 0.49802 | 0.49802 | 0.0 | 88.41 Neigh | 0.0061069 | 0.0061069 | 0.0061069 | 0.0 | 1.08 Comm | 0.013969 | 0.013969 | 0.013969 | 0.0 | 2.48 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.09 Other | | 0.04455 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1104201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104201 -396.76711 -396.76711 -40.067217 -449.4253 253.21502 76.008628 -396.76711 0 1104300 -396.76723 -396.76723 2.0797948 -1.6247287 3.1766161 4.6874971 -396.76723 0 1104400 -396.76723 -396.76723 -1.6492095 -1.4677961 -0.99316438 -2.4866681 -396.76723 0 1104500 -396.76723 -396.76723 0.31471902 0.50832379 0.78822577 -0.35239251 -396.76723 0 1104600 -396.76723 -396.76723 0.017355136 -0.015822519 -0.067930494 0.13581842 -396.76723 0 1104645 -396.76723 -396.76723 -0.012492153 -0.01334146 -0.011984292 -0.012150705 -396.76723 0 Loop time of 0.813022 on 1 procs for 444 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.767112641 -396.767227184 -396.767227184 Force two-norm initial, final = 0.455422 2.22297e-05 Force max component initial, final = 0.392238 1.16472e-05 Final line search alpha, max atom move = 1 1.16472e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71261 | 0.71261 | 0.71261 | 0.0 | 87.65 Neigh | 0.0030723 | 0.0030723 | 0.0030723 | 0.0 | 0.38 Comm | 0.012505 | 0.012505 | 0.012505 | 0.0 | 1.54 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.06 Other | | 0.08427 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104645 -396.71153 -396.71153 79.255981 -345.3683 290.41637 292.71988 -396.71153 0 1104700 -396.71182 -396.71182 -3.7554356 -12.091576 7.3482365 -6.5229675 -396.71182 0 1104800 -396.71183 -396.71183 -1.0079792 -3.739347 -1.0841081 1.7995176 -396.71183 0 1104900 -396.71183 -396.71183 -0.50832446 1.155802 0.25952779 -2.9403032 -396.71183 0 1105000 -396.71183 -396.71183 -0.0053451174 -0.024946203 0.070215193 -0.061304342 -396.71183 0 1105100 -396.71183 -396.71183 -0.010212912 -0.013501073 -0.0038316699 -0.013305995 -396.71183 0 1105200 -396.71183 -396.71183 -0.0012211195 -0.0021428271 -0.00072480618 -0.00079572525 -396.71183 0 1105300 -396.71183 -396.71183 -8.6813898e-06 -3.4250726e-05 2.8444635e-06 5.3620935e-06 -396.71183 0 1105400 -396.71183 -396.71183 -5.3485886e-09 -2.3893286e-08 3.1873448e-08 -2.4025928e-08 -396.71183 0 1105478 -396.71183 -396.71183 1.5988412e-09 -4.2413996e-10 9.9310209e-10 4.2275615e-09 -396.71183 0 Loop time of 1.26778 on 1 procs for 833 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 = -396.711531437 -396.71183417 -396.71183417 Force two-norm initial, final = 0.471979 4.23697e-12 Force max component initial, final = 0.301414 3.68922e-12 Final line search alpha, max atom move = 1 3.68922e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.096 | 1.096 | 1.096 | 0.0 | 86.45 Neigh | 0.038389 | 0.038389 | 0.038389 | 0.0 | 3.03 Comm | 0.023107 | 0.023107 | 0.023107 | 0.0 | 1.82 Output | 0.009021 | 0.009021 | 0.009021 | 0.0 | 0.71 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.06 Other | | 0.1004 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 1105478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105478 -396.64315 -396.64315 237.7353 -184.92775 295.30136 602.83231 -396.64315 0 1105500 -396.64436 -396.64436 -16.33633 -18.103875 0.075140935 -30.980257 -396.64436 0 1105600 -396.64451 -396.64451 0.86971739 2.1793162 -0.85411119 1.2839472 -396.64451 0 1105700 -396.64451 -396.64451 0.77712801 0.034147109 1.8499712 0.44726567 -396.64451 0 1105800 -396.64451 -396.64451 0.43138802 0.45143985 0.82989865 0.012825568 -396.64451 0 1105900 -396.64451 -396.64451 0.33463071 0.38114751 0.63935951 -0.016614892 -396.64451 0 1106000 -396.64451 -396.64451 0.0089214363 0.0031972303 0.030893364 -0.0073262849 -396.64451 0 1106100 -396.64451 -396.64451 0.00035829502 0.00037400313 0.0013246192 -0.00062373724 -396.64451 0 1106200 -396.64451 -396.64451 -0.00040900113 -0.00041750749 -0.00037050255 -0.00043899336 -396.64451 0 1106300 -396.64451 -396.64451 -3.0373018e-09 7.8202469e-09 -7.2021312e-09 -9.7300213e-09 -396.64451 0 1106355 -396.64451 -396.64451 8.337432e-10 3.4462579e-10 -1.1159438e-09 3.2725476e-09 -396.64451 0 Loop time of 0.863508 on 1 procs for 877 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.643151374 -396.64451292 -396.64451292 Force two-norm initial, final = 0.62149 5.57843e-12 Force max component initial, final = 0.526136 2.85596e-12 Final line search alpha, max atom move = 1 2.85596e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7483 | 0.7483 | 0.7483 | 0.0 | 86.66 Neigh | 0.01944 | 0.01944 | 0.01944 | 0.0 | 2.25 Comm | 0.023324 | 0.023324 | 0.023324 | 0.0 | 2.70 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.09 Other | | 0.07148 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1106355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106355 -396.57634 -396.57634 281.66586 -136.22902 260.20442 721.02218 -396.57634 0 1106400 -396.57832 -396.57832 5.6205949 -8.3834064 12.935401 12.30979 -396.57832 0 1106500 -396.57837 -396.57837 -2.5949454 3.8090368 -4.4662615 -7.1276116 -396.57837 0 1106600 -396.57838 -396.57838 -0.45217906 -0.93927012 0.51472904 -0.93199609 -396.57838 0 1106700 -396.57838 -396.57838 -0.16056942 -0.065686105 -0.0065426502 -0.40947952 -396.57838 0 1106800 -396.57838 -396.57838 -4.2894311e-05 0.00293857 0.0004034843 -0.0034707372 -396.57838 0 1106900 -396.57838 -396.57838 -0.00017471196 -2.6476499e-05 -0.00012511241 -0.00037254698 -396.57838 0 1107000 -396.57838 -396.57838 4.9581446e-09 -6.7677882e-08 -1.0882828e-07 1.913806e-07 -396.57838 0 1107044 -396.57838 -396.57838 -5.9067483e-07 -8.9339096e-07 -2.854486e-07 -5.9318493e-07 -396.57838 0 Loop time of 0.671349 on 1 procs for 689 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 = -396.576338754 -396.578375514 -396.578375514 Force two-norm initial, final = 0.698743 9.69783e-10 Force max component initial, final = 0.629394 7.80128e-10 Final line search alpha, max atom move = 1 7.80128e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55883 | 0.55883 | 0.55883 | 0.0 | 83.24 Neigh | 0.037899 | 0.037899 | 0.037899 | 0.0 | 5.65 Comm | 0.019573 | 0.019573 | 0.019573 | 0.0 | 2.92 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.09 Other | | 0.05429 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107044 -396.51807 -396.51807 207.78433 -197.25577 212.72715 607.88162 -396.51807 0 1107100 -396.51949 -396.51949 1.1873127 25.555043 -25.70632 3.7132151 -396.51949 0 1107200 -396.51952 -396.51952 -1.1423962 -0.28436251 -1.0510885 -2.0917375 -396.51952 0 1107300 -396.51953 -396.51953 -0.18244812 0.28190084 -0.062073053 -0.76717215 -396.51953 0 1107400 -396.51953 -396.51953 0.15157482 0.50029197 0.57350246 -0.61906998 -396.51953 0 1107500 -396.51953 -396.51953 -0.055069861 -0.02043881 -0.10645817 -0.038312606 -396.51953 0 1107536 -396.51953 -396.51953 0.0031854445 0.0027055086 0.0020099214 0.0048409036 -396.51953 0 Loop time of 0.48557 on 1 procs for 492 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 = -396.518071238 -396.519527115 -396.519527115 Force two-norm initial, final = 0.603423 5.26223e-06 Force max component initial, final = 0.53074 4.22613e-06 Final line search alpha, max atom move = 1 4.22613e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40404 | 0.40404 | 0.40404 | 0.0 | 83.21 Neigh | 0.026686 | 0.026686 | 0.026686 | 0.0 | 5.50 Comm | 0.014054 | 0.014054 | 0.014054 | 0.0 | 2.89 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.09 Other | | 0.04024 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107536 -396.46971 -396.46971 88.715486 -315.20047 153.32431 428.02261 -396.46971 0 1107600 -396.47043 -396.47043 9.4537572 12.948694 8.7733679 6.6392095 -396.47043 0 1107700 -396.47044 -396.47044 0.0098815094 -0.22470668 0.48190087 -0.22754966 -396.47044 0 1107800 -396.47044 -396.47044 -4.870445e-05 -0.0015614816 0.00040715 0.0010082183 -396.47044 0 1107900 -396.47044 -396.47044 9.0678409e-06 8.0450413e-06 9.6831569e-06 9.4753244e-06 -396.47044 0 1108000 -396.47044 -396.47044 -3.3280695e-08 -1.0716883e-08 -4.6540014e-08 -4.2585189e-08 -396.47044 0 1108020 -396.47044 -396.47044 -2.2659769e-08 -4.6620788e-09 -3.8964629e-08 -2.4352598e-08 -396.47044 0 Loop time of 0.46429 on 1 procs for 484 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 = -396.469705364 -396.470443184 -396.470443184 Force two-norm initial, final = 0.491973 4.0795e-11 Force max component initial, final = 0.373764 3.40253e-11 Final line search alpha, max atom move = 1 3.40253e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39255 | 0.39255 | 0.39255 | 0.0 | 84.55 Neigh | 0.018939 | 0.018939 | 0.018939 | 0.0 | 4.08 Comm | 0.013433 | 0.013433 | 0.013433 | 0.0 | 2.89 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.10 Other | | 0.03881 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1108020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108020 -396.4334 -396.4334 8.9567354 -305.86003 87.120165 245.61007 -396.4334 0 1108100 -396.43366 -396.43366 4.3641518 9.4428254 5.128066 -1.4784359 -396.43366 0 1108200 -396.43366 -396.43366 2.8456191 0.7786475 2.6597053 5.0985045 -396.43366 0 1108300 -396.43366 -396.43366 2.387543 0.27140616 1.0808802 5.8103426 -396.43366 0 1108400 -396.43366 -396.43366 0.28335208 0.63607295 0.9749558 -0.76097251 -396.43366 0 1108500 -396.43366 -396.43366 0.037507325 0.026227805 0.023463048 0.062831121 -396.43366 0 1108600 -396.43366 -396.43366 6.9992243e-06 -2.9376464e-06 -1.522451e-05 3.9159829e-05 -396.43366 0 1108700 -396.43366 -396.43366 -1.7650939e-05 -1.6759051e-05 -1.6871853e-05 -1.9321912e-05 -396.43366 0 1108800 -396.43366 -396.43366 1.2980088e-09 1.9203911e-09 -2.1556689e-09 4.1293042e-09 -396.43366 0 1108851 -396.43366 -396.43366 2.8659625e-09 2.0678461e-09 2.912992e-09 3.6170495e-09 -396.43366 0 Loop time of 0.789161 on 1 procs for 831 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 = -396.433396737 -396.433664578 -396.433664578 Force two-norm initial, final = 0.355003 5.6925e-12 Force max component initial, final = 0.267107 3.15838e-12 Final line search alpha, max atom move = 1 3.15838e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6881 | 0.6881 | 0.6881 | 0.0 | 87.19 Neigh | 0.010254 | 0.010254 | 0.010254 | 0.0 | 1.30 Comm | 0.021516 | 0.021516 | 0.021516 | 0.0 | 2.73 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.10 Other | | 0.06839 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1108851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108851 -396.4128 -396.4128 -30.772824 -178.67355 17.938485 68.416594 -396.4128 0 1108900 -396.41284 -396.41284 -5.0565004 -4.5343229 -4.3167553 -6.3184231 -396.41284 0 1109000 -396.41284 -396.41284 -0.05037247 0.57770894 1.5531119 -2.2819382 -396.41284 0 1109100 -396.41284 -396.41284 0.87447059 2.1551844 0.6330887 -0.16486129 -396.41284 0 1109200 -396.41284 -396.41284 -0.19585071 0.037516872 -0.52677447 -0.098294528 -396.41284 0 1109300 -396.41284 -396.41284 0.00021532656 0.00066235574 -0.001259158 0.0012427819 -396.41284 0 1109400 -396.41284 -396.41284 4.7427957e-05 4.6643912e-05 1.9695726e-05 7.5944234e-05 -396.41284 0 1109500 -396.41284 -396.41284 1.1693566e-07 5.6849922e-08 1.1717928e-07 1.7677779e-07 -396.41284 0 1109600 -396.41284 -396.41284 4.4121645e-09 2.9312546e-09 1.5121974e-08 -4.8167354e-09 -396.41284 0 1109656 -396.41284 -396.41284 -6.2606991e-09 -9.8301469e-09 -4.1581444e-09 -4.7938059e-09 -396.41284 0 Loop time of 0.754517 on 1 procs for 805 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.412801521 -396.412844634 -396.412844634 Force two-norm initial, final = 0.169036 1.55186e-11 Force max component initial, final = 0.156037 8.58547e-12 Final line search alpha, max atom move = 1 8.58547e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66346 | 0.66346 | 0.66346 | 0.0 | 87.93 Neigh | 0.0024459 | 0.0024459 | 0.0024459 | 0.0 | 0.32 Comm | 0.020543 | 0.020543 | 0.020543 | 0.0 | 2.72 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.10 Other | | 0.06721 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1109656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109656 -396.41036 -396.41036 -54.077143 -11.612376 -51.42865 -99.190404 -396.41036 0 1109700 -396.4104 -396.4104 1.8433392 3.0296613 1.3719126 1.1284438 -396.4104 0 1109800 -396.4104 -396.4104 1.5970295 2.4501964 -0.38932381 2.7302159 -396.4104 0 1109900 -396.4104 -396.4104 1.1792363 2.3332165 -0.0085870462 1.2130794 -396.4104 0 1110000 -396.4104 -396.4104 0.68813951 0.83825137 -0.1835851 1.4097522 -396.4104 0 1110100 -396.4104 -396.4104 -0.010783813 0.20322184 -0.084517704 -0.15105558 -396.4104 0 1110200 -396.4104 -396.4104 -4.2620892e-05 0.0012391315 -0.0003711871 -0.00099580703 -396.4104 0 1110300 -396.4104 -396.4104 -0.00020660535 -0.00023788186 -0.00029718319 -8.4751018e-05 -396.4104 0 1110400 -396.4104 -396.4104 -2.6795116e-06 -2.3920191e-06 -4.1941035e-06 -1.4524123e-06 -396.4104 0 1110500 -396.4104 -396.4104 -6.994091e-10 -3.7611894e-09 2.7532894e-09 -1.0903273e-09 -396.4104 0 1110545 -396.4104 -396.4104 -5.4984898e-10 4.2558468e-09 -6.3173344e-09 4.1194067e-10 -396.4104 0 Loop time of 0.830881 on 1 procs for 889 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 = -396.410356168 -396.410400085 -396.410400085 Force two-norm initial, final = 0.100301 7.00769e-12 Force max component initial, final = 0.0866222 5.51668e-12 Final line search alpha, max atom move = 1 5.51668e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7317 | 0.7317 | 0.7317 | 0.0 | 88.06 Neigh | 0.0015841 | 0.0015841 | 0.0015841 | 0.0 | 0.19 Comm | 0.022751 | 0.022751 | 0.022751 | 0.0 | 2.74 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.10 Other | | 0.07385 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110545 -396.42608 -396.42608 -75.77558 140.87066 -117.41306 -250.78434 -396.42608 0 1110600 -396.42633 -396.42633 -9.8280094 -22.432328 1.2923706 -8.3440713 -396.42633 0 1110700 -396.42633 -396.42633 1.8272319 2.269329 2.2919557 0.92041097 -396.42633 0 1110800 -396.42633 -396.42633 -0.46632954 -1.5412896 0.61577324 -0.47347225 -396.42633 0 1110900 -396.42633 -396.42633 0.014471262 -0.012593179 0.12305349 -0.067046528 -396.42633 0 1111000 -396.42633 -396.42633 0.067403198 0.13573996 0.16220813 -0.095738492 -396.42633 0 1111100 -396.42633 -396.42633 0.01453378 -0.080061169 0.16626866 -0.042606156 -396.42633 0 1111200 -396.42633 -396.42633 -0.010570437 -0.01045562 -0.016039895 -0.0052157944 -396.42633 0 1111300 -396.42633 -396.42633 2.3246249e-06 0.00017656143 -0.00025757405 8.7986494e-05 -396.42633 0 1111400 -396.42633 -396.42633 3.5657278e-10 -1.1317817e-08 6.7245112e-09 5.6630236e-09 -396.42633 0 1111429 -396.42633 -396.42633 -2.0557602e-09 -1.608069e-09 -2.444398e-09 -2.1148135e-09 -396.42633 0 Loop time of 0.844871 on 1 procs for 884 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 = -396.426075314 -396.426332539 -396.426332539 Force two-norm initial, final = 0.276247 4.45526e-12 Force max component initial, final = 0.218999 2.13453e-12 Final line search alpha, max atom move = 1 2.13453e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73363 | 0.73363 | 0.73363 | 0.0 | 86.83 Neigh | 0.012414 | 0.012414 | 0.012414 | 0.0 | 1.47 Comm | 0.023468 | 0.023468 | 0.023468 | 0.0 | 2.78 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.11 Other | | 0.07428 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1111429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111429 -396.45821 -396.45821 -126.40224 200.78352 -179.85227 -400.13798 -396.45821 0 1111500 -396.45889 -396.45889 -5.9941085 -4.6270001 -3.2717974 -10.083528 -396.45889 0 1111600 -396.4589 -396.4589 1.2610143 2.6411125 0.51787261 0.62405783 -396.4589 0 1111700 -396.4589 -396.4589 0.50529721 0.58283445 1.0917344 -0.15867718 -396.4589 0 1111800 -396.45891 -396.45891 1.138662 1.3764772 -0.33904873 2.3785575 -396.45891 0 1111900 -396.45891 -396.45891 -0.44173235 -0.4884204 -0.52326647 -0.31351018 -396.45891 0 1112000 -396.45891 -396.45891 -0.11411909 -0.077251413 -0.21876622 -0.046339632 -396.45891 0 1112100 -396.45891 -396.45891 -0.016247225 0.049968068 -0.086008364 -0.012701379 -396.45891 0 1112200 -396.45891 -396.45891 0.00010587468 0.001493838 -0.0013673524 0.00019113847 -396.45891 0 1112300 -396.45891 -396.45891 -7.0001071e-05 -3.6731247e-05 -9.539291e-05 -7.7879054e-05 -396.45891 0 1112400 -396.45891 -396.45891 -3.3377684e-08 3.3310367e-07 4.8373187e-07 -9.1696858e-07 -396.45891 0 1112500 -396.45891 -396.45891 -9.1470208e-10 7.0653274e-09 -2.1980434e-09 -7.6113903e-09 -396.45891 0 1112536 -396.45891 -396.45891 -2.1152449e-09 -1.2594533e-08 -2.8412753e-09 9.0900734e-09 -396.45891 0 Loop time of 1.04634 on 1 procs for 1107 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 = -396.458206882 -396.458905252 -396.458905252 Force two-norm initial, final = 0.430177 1.40388e-11 Force max component initial, final = 0.349398 1.09946e-11 Final line search alpha, max atom move = 1 1.09946e-11 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90146 | 0.90146 | 0.90146 | 0.0 | 86.15 Neigh | 0.023435 | 0.023435 | 0.023435 | 0.0 | 2.24 Comm | 0.029441 | 0.029441 | 0.029441 | 0.0 | 2.81 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.09 Other | | 0.09081 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112536 -396.50529 -396.50529 -215.31138 139.15776 -236.90262 -548.18928 -396.50529 0 1112600 -396.5066 -396.5066 5.534879 13.831744 2.9655636 -0.19267096 -396.5066 0 1112700 -396.50667 -396.50667 1.1485879 1.2970675 1.5230083 0.62568791 -396.50667 0 1112800 -396.50667 -396.50667 0.80897955 2.055352 0.38112091 -0.0095342601 -396.50667 0 1112900 -396.50667 -396.50667 1.4669324 1.0661624 1.6213293 1.7133056 -396.50667 0 1113000 -396.50667 -396.50667 0.15714155 0.25658916 0.068269076 0.14656642 -396.50667 0 1113100 -396.50667 -396.50667 0.036662924 0.0034938174 0.068789539 0.037705416 -396.50667 0 1113200 -396.50667 -396.50667 0.083204047 0.034596679 0.094005106 0.12101035 -396.50667 0 1113300 -396.50667 -396.50667 -0.00026328259 -0.003095363 0.0038587069 -0.0015531916 -396.50667 0 1113400 -396.50667 -396.50667 -1.5191408e-06 -9.8416956e-09 -7.7639685e-06 3.2163877e-06 -396.50667 0 1113474 -396.50667 -396.50667 -1.1229206e-08 1.3775641e-07 -6.7506283e-08 -1.0393774e-07 -396.50667 0 Loop time of 0.908221 on 1 procs for 938 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 = -396.505285435 -396.506669383 -396.506669383 Force two-norm initial, final = 0.549751 1.7653e-10 Force max component initial, final = 0.478619 1.20236e-10 Final line search alpha, max atom move = 1 1.20236e-10 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76402 | 0.76402 | 0.76402 | 0.0 | 84.12 Neigh | 0.038162 | 0.038162 | 0.038162 | 0.0 | 4.20 Comm | 0.026753 | 0.026753 | 0.026753 | 0.0 | 2.95 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.10 Other | | 0.07824 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113474 -396.56534 -396.56534 -262.12523 130.98261 -284.24496 -633.11334 -396.56534 0 1113500 -396.56711 -396.56711 141.92678 47.94566 206.76503 171.06966 -396.56711 0 1113600 -396.56725 -396.56725 7.0784397 3.2486941 10.288122 7.6985032 -396.56725 0 1113700 -396.56726 -396.56726 1.6226318 2.6637751 -0.13450271 2.3386231 -396.56726 0 1113800 -396.56726 -396.56726 2.0095798 1.5009187 1.4684354 3.0593851 -396.56726 0 1113900 -396.56726 -396.56726 -0.24738504 -0.39244493 -0.37755644 0.027846244 -396.56726 0 1114000 -396.56726 -396.56726 -0.19348701 -0.2857546 -0.072295649 -0.22241077 -396.56726 0 1114077 -396.56726 -396.56726 0.023653417 0.04858616 0.081938825 -0.059564734 -396.56726 0 Loop time of 0.623593 on 1 procs for 603 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 = -396.565338075 -396.567260914 -396.567260914 Force two-norm initial, final = 0.634505 0.000102108 Force max component initial, final = 0.552655 7.15143e-05 Final line search alpha, max atom move = 1 7.15143e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52345 | 0.52345 | 0.52345 | 0.0 | 83.94 Neigh | 0.026296 | 0.026296 | 0.026296 | 0.0 | 4.22 Comm | 0.018312 | 0.018312 | 0.018312 | 0.0 | 2.94 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.10 Other | | 0.05476 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114077 -396.63238 -396.63238 -209.24929 219.25683 -327.2774 -519.72729 -396.63238 0 1114100 -396.63355 -396.63355 45.488936 -0.87882026 18.674768 118.67086 -396.63355 0 1114200 -396.63367 -396.63367 6.8858793 -8.7991065 14.567708 14.889037 -396.63367 0 1114300 -396.63367 -396.63367 2.2611948 2.933039 0.36530638 3.4852389 -396.63367 0 1114400 -396.63367 -396.63367 0.99542192 0.72378718 1.9027598 0.35971879 -396.63367 0 1114500 -396.63367 -396.63367 0.24051871 -0.39320817 1.9383694 -0.82360506 -396.63367 0 1114600 -396.63367 -396.63367 0.012283534 0.10819207 -0.17249199 0.10115052 -396.63367 0 1114700 -396.63367 -396.63367 -0.027742782 -0.43291808 0.23504599 0.11464375 -396.63367 0 1114800 -396.63367 -396.63367 0.93064384 0.52409542 1.3996625 0.86817362 -396.63367 0 1114900 -396.63367 -396.63367 -0.00047627395 -0.00020434792 -0.00066735688 -0.00055711706 -396.63367 0 1115000 -396.63367 -396.63367 -0.0001041347 -3.6861541e-05 -7.6362822e-05 -0.00019917975 -396.63367 0 1115100 -396.63367 -396.63367 -2.624735e-07 -2.4481455e-06 -1.0607411e-06 2.721466e-06 -396.63367 0 1115200 -396.63367 -396.63367 -1.388986e-08 4.8479258e-09 -3.7954162e-08 -8.5633444e-09 -396.63367 0 1115216 -396.63367 -396.63367 -1.0823586e-08 -1.6430083e-08 -5.8397482e-09 -1.0200925e-08 -396.63367 0 Loop time of 1.07869 on 1 procs for 1139 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 = -396.632382936 -396.633672978 -396.633672978 Force two-norm initial, final = 0.583139 2.34829e-11 Force max component initial, final = 0.453572 1.4333e-11 Final line search alpha, max atom move = 1 1.4333e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92068 | 0.92068 | 0.92068 | 0.0 | 85.35 Neigh | 0.030359 | 0.030359 | 0.030359 | 0.0 | 2.81 Comm | 0.031243 | 0.031243 | 0.031243 | 0.0 | 2.90 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.10 Other | | 0.09514 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115216 -396.69106 -396.69106 -25.396756 437.13287 -335.83996 -177.48317 -396.69106 0 1115300 -396.69131 -396.69131 1.3109786 0.48308316 2.1630519 1.2868006 -396.69131 0 1115400 -396.69131 -396.69131 -0.95573843 0.070803368 -1.2490292 -1.6889894 -396.69131 0 1115500 -396.69131 -396.69131 -0.37288516 -0.53916106 -0.19722159 -0.38227285 -396.69131 0 1115600 -396.69131 -396.69131 0.012863426 -0.14751614 -0.2423022 0.42840862 -396.69131 0 1115700 -396.69131 -396.69131 -0.029356553 -0.036695114 -0.029224217 -0.022150326 -396.69131 0 1115800 -396.69131 -396.69131 -0.00081936074 0.0054040841 -0.0053826305 -0.0024795358 -396.69131 0 1115900 -396.69131 -396.69131 -0.0048663736 -0.0058226726 -0.0059625481 -0.0028139001 -396.69131 0 1115921 -396.69131 -396.69131 6.7166696e-07 -5.7460131e-05 0.00011208477 -5.2609633e-05 -396.69131 0 Loop time of 0.672923 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 = energy tolerance Energy initial, next-to-last, final = -396.691062334 -396.691308026 -396.691308026 Force two-norm initial, final = 0.507031 1.04416e-06 Force max component initial, final = 0.381426 3.03004e-07 Final line search alpha, max atom move = 1 3.03004e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58186 | 0.58186 | 0.58186 | 0.0 | 86.47 Neigh | 0.010363 | 0.010363 | 0.010363 | 0.0 | 1.54 Comm | 0.01908 | 0.01908 | 0.01908 | 0.0 | 2.84 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.10 Other | | 0.0608 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1115921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115921 -396.72903 -396.72903 93.931527 554.99996 -302.45319 29.247811 -396.72903 0 1116000 -396.72918 -396.72918 -3.0614798 -2.3304746 0.85543563 -7.7094006 -396.72918 0 1116100 -396.72918 -396.72918 -0.61941752 -1.033488 0.46421216 -1.2889767 -396.72918 0 1116200 -396.72918 -396.72918 -0.10163048 -0.2821178 -0.034022789 0.011249141 -396.72918 0 1116300 -396.72918 -396.72918 -0.053492313 0.042094889 -0.061910508 -0.14066132 -396.72918 0 1116400 -396.72918 -396.72918 5.5975297e-07 1.4018693e-05 -1.1872238e-05 -4.6719625e-07 -396.72918 0 1116500 -396.72918 -396.72918 1.236094e-08 4.1460964e-07 -4.5598949e-07 7.8462661e-08 -396.72918 0 1116600 -396.72918 -396.72918 -1.333763e-09 -1.5061509e-09 -1.2628986e-09 -1.2322395e-09 -396.72918 0 1116641 -396.72918 -396.72918 8.7389217e-10 -3.1398781e-09 1.1695744e-09 4.5919803e-09 -396.72918 0 Loop time of 0.647082 on 1 procs for 720 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 = -396.729031665 -396.729184879 -396.729184879 Force two-norm initial, final = 0.552426 5.08614e-12 Force max component initial, final = 0.484262 4.00704e-12 Final line search alpha, max atom move = 1 4.00704e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56657 | 0.56657 | 0.56657 | 0.0 | 87.56 Neigh | 0.0031314 | 0.0031314 | 0.0031314 | 0.0 | 0.48 Comm | 0.018192 | 0.018192 | 0.018192 | 0.0 | 2.81 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.10 Other | | 0.0584 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1116641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116641 -396.74442 -396.74442 154.46801 576.66357 -255.67043 142.41088 -396.74442 0 1116700 -396.74466 -396.74466 7.2355849 8.7754932 11.844947 1.0863142 -396.74466 0 1116800 -396.74466 -396.74466 -1.6842729 1.1020215 -0.090122978 -6.0647172 -396.74466 0 1116900 -396.74467 -396.74467 -0.26269408 0.48394365 0.033420901 -1.3054468 -396.74467 0 1117000 -396.74467 -396.74467 -0.091826925 -0.016624755 -0.17970739 -0.079148632 -396.74467 0 1117100 -396.74467 -396.74467 -0.00084376262 -0.0016401021 -0.013193881 0.012302695 -396.74467 0 1117115 -396.74467 -396.74467 0.00078565847 0.00081120356 0.0010636023 0.00048216951 -396.74467 0 Loop time of 0.455659 on 1 procs for 474 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 = -396.744421225 -396.744665933 -396.744665933 Force two-norm initial, final = 0.565599 2.38532e-06 Force max component initial, final = 0.503198 9.2847e-07 Final line search alpha, max atom move = 1 9.2847e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39181 | 0.39181 | 0.39181 | 0.0 | 85.99 Neigh | 0.0084422 | 0.0084422 | 0.0084422 | 0.0 | 1.85 Comm | 0.013286 | 0.013286 | 0.013286 | 0.0 | 2.92 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.10 Other | | 0.04156 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1117115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117115 -396.73834 -396.73834 169.68724 526.8985 -239.76147 221.92469 -396.73834 0 1117200 -396.73868 -396.73868 -10.610747 -7.1736454 -14.587746 -10.07085 -396.73868 0 1117300 -396.73869 -396.73869 -3.9062009 -4.2880808 -0.17115924 -7.2593628 -396.73869 0 1117400 -396.7387 -396.7387 -3.5482345 -5.6184527 -3.3429126 -1.6833384 -396.7387 0 1117500 -396.7387 -396.7387 3.2804882 5.1976389 -1.5439286 6.1877542 -396.7387 0 1117600 -396.7387 -396.7387 -0.021768587 -0.023436327 -0.036947822 -0.0049216126 -396.7387 0 1117700 -396.7387 -396.7387 1.5148009e-05 5.4404943e-06 -0.00034102994 0.00038103348 -396.7387 0 1117800 -396.7387 -396.7387 4.353194e-05 4.984079e-05 1.4139962e-05 6.6615069e-05 -396.7387 0 1117900 -396.7387 -396.7387 -2.008335e-08 -6.0021021e-08 -7.0160449e-08 6.993142e-08 -396.7387 0 1117956 -396.7387 -396.7387 3.5237077e-09 1.0210969e-08 9.4527809e-10 -5.8512374e-10 -396.7387 0 Loop time of 0.824779 on 1 procs for 841 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 = -396.738340834 -396.73869917 -396.73869917 Force two-norm initial, final = 0.543389 1.35118e-11 Force max component initial, final = 0.459828 8.90969e-12 Final line search alpha, max atom move = 1 8.90969e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70036 | 0.70036 | 0.70036 | 0.0 | 84.92 Neigh | 0.02373 | 0.02373 | 0.02373 | 0.0 | 2.88 Comm | 0.024238 | 0.024238 | 0.024238 | 0.0 | 2.94 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.10 Other | | 0.07546 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 49 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 : 1117956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117956 -396.71119 -396.71119 144.32905 402.87238 -263.60208 293.71687 -396.71119 0 1118000 -396.71166 -396.71166 -4.118168 0.66946907 -2.3077038 -10.716269 -396.71166 0 1118100 -396.71168 -396.71168 4.8376977 3.3796833 6.051669 5.0817408 -396.71168 0 1118200 -396.71168 -396.71168 1.2006545 1.2318093 -1.4669303 3.8370846 -396.71168 0 1118300 -396.71168 -396.71168 -0.027968179 1.0556292 -0.10244839 -1.0370853 -396.71168 0 1118400 -396.71168 -396.71168 0.23560083 0.46725767 0.25866215 -0.019117346 -396.71168 0 1118500 -396.71168 -396.71168 -0.017494807 -0.004806537 -0.014951747 -0.032726137 -396.71168 0 1118600 -396.71168 -396.71168 0.005272815 -0.0047544259 -0.00012750292 0.020700374 -396.71168 0 1118700 -396.71168 -396.71168 0.000145688 0.00017329837 0.00014713923 0.00011662639 -396.71168 0 1118789 -396.71168 -396.71168 -4.4519359e-07 -3.1819415e-07 -6.3056918e-07 -3.8681743e-07 -396.71168 0 Loop time of 0.781592 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.711190335 -396.711683765 -396.711683765 Force two-norm initial, final = 0.496179 7.03808e-10 Force max component initial, final = 0.35164 5.50595e-10 Final line search alpha, max atom move = 1 5.50595e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65542 | 0.65542 | 0.65542 | 0.0 | 83.86 Neigh | 0.033197 | 0.033197 | 0.033197 | 0.0 | 4.25 Comm | 0.023635 | 0.023635 | 0.023635 | 0.0 | 3.02 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.10 Other | | 0.0684 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118789 -396.66209 -396.66209 114.77117 249.70318 -272.91225 367.52258 -396.66209 0 1118800 -396.66258 -396.66258 -6.4769136 -29.33856 19.185477 -9.2776581 -396.66258 0 1118900 -396.66273 -396.66273 8.3758191 -8.4300938 20.527182 13.030369 -396.66273 0 1119000 -396.66273 -396.66273 -0.91676103 -2.1570592 0.33079447 -0.92401838 -396.66273 0 1119100 -396.66273 -396.66273 -0.16964689 0.052750542 -0.43518028 -0.12651092 -396.66273 0 1119200 -396.66273 -396.66273 0.0088197476 0.039010968 0.044554615 -0.05710634 -396.66273 0 1119300 -396.66273 -396.66273 -0.0010950189 -0.0091496273 0.0070450607 -0.00118049 -396.66273 0 1119400 -396.66273 -396.66273 -0.0003016386 0.0046627733 0.0045809785 -0.010148667 -396.66273 0 1119500 -396.66273 -396.66273 -0.0017287879 -0.0017307834 -0.0017084363 -0.001747144 -396.66273 0 1119600 -396.66273 -396.66273 -2.6026867e-08 -3.4006921e-08 -4.8678172e-08 4.6044918e-09 -396.66273 0 1119700 -396.66273 -396.66273 2.4348092e-10 2.983377e-08 -4.3352979e-08 1.4249652e-08 -396.66273 0 1119712 -396.66273 -396.66273 -6.5213994e-09 -7.5942395e-09 -1.6399426e-09 -1.0330016e-08 -396.66273 0 Loop time of 0.878674 on 1 procs for 923 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 = -396.662090135 -396.662730836 -396.662730836 Force two-norm initial, final = 0.461559 1.21735e-11 Force max component initial, final = 0.32083 9.01681e-12 Final line search alpha, max atom move = 1 9.01681e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75347 | 0.75347 | 0.75347 | 0.0 | 85.75 Neigh | 0.0174 | 0.0174 | 0.0174 | 0.0 | 1.98 Comm | 0.025917 | 0.025917 | 0.025917 | 0.0 | 2.95 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.11 Other | | 0.08074 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1119712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119712 -396.59014 -396.59014 87.371566 93.902349 -251.23652 419.44886 -396.59014 0 1119800 -396.59085 -396.59085 3.2509775 4.9071955 -0.068881202 4.9146183 -396.59085 0 1119900 -396.59086 -396.59086 -0.12670552 -0.76826594 0.34839716 0.039752228 -396.59086 0 1120000 -396.59086 -396.59086 0.032465237 0.035951804 0.023189527 0.038254381 -396.59086 0 1120100 -396.59086 -396.59086 -1.2492755e-06 0.00011614161 -0.00013849016 1.8600716e-05 -396.59086 0 1120200 -396.59086 -396.59086 1.954954e-07 -3.188679e-08 1.852721e-07 4.3310089e-07 -396.59086 0 1120242 -396.59086 -396.59086 -9.1171674e-10 3.2697984e-09 1.8538996e-09 -7.8588483e-09 -396.59086 0 Loop time of 0.514315 on 1 procs for 530 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 = -396.590137089 -396.590855693 -396.590855693 Force two-norm initial, final = 0.443237 8.69001e-12 Force max component initial, final = 0.366202 6.86024e-12 Final line search alpha, max atom move = 1 6.86024e-12 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4303 | 0.4303 | 0.4303 | 0.0 | 83.66 Neigh | 0.021452 | 0.021452 | 0.021452 | 0.0 | 4.17 Comm | 0.015568 | 0.015568 | 0.015568 | 0.0 | 3.03 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.10 Other | | 0.04639 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1120242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120242 -396.4951 -396.4951 59.411143 -67.429028 -213.52499 459.18745 -396.4951 0 1120300 -396.49592 -396.49592 -17.331065 16.420009 -49.426365 -18.986839 -396.49592 0 1120400 -396.49593 -396.49593 0.15364068 -0.61346555 1.4929244 -0.4185368 -396.49593 0 1120500 -396.49593 -396.49593 0.077781907 0.39464315 -0.17837467 0.01707724 -396.49593 0 1120591 -396.49593 -396.49593 -0.036524477 -0.073858937 0.10096804 -0.13668253 -396.49593 0 Loop time of 0.333312 on 1 procs for 349 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 = -396.495098147 -396.495931452 -396.495931452 Force two-norm initial, final = 0.456821 0.000165042 Force max component initial, final = 0.400931 0.00011932 Final line search alpha, max atom move = 1 0.00011932 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27487 | 0.27487 | 0.27487 | 0.0 | 82.47 Neigh | 0.018944 | 0.018944 | 0.018944 | 0.0 | 5.68 Comm | 0.01017 | 0.01017 | 0.01017 | 0.0 | 3.05 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.10 Other | | 0.02895 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120591 -396.37921 -396.37921 63.479801 -200.69057 -162.80698 553.93696 -396.37921 0 1120600 -396.38024 -396.38024 -93.74309 9.311735 -308.3822 17.841197 -396.38024 0 1120700 -396.38063 -396.38063 -0.4125402 -0.36509234 -0.7872376 -0.085290648 -396.38063 0 1120800 -396.38063 -396.38063 -0.79929371 -0.92419344 -0.071292114 -1.4023956 -396.38063 0 1120900 -396.38063 -396.38063 -0.22080438 -0.099418669 -0.51520814 -0.047786345 -396.38063 0 1121000 -396.38063 -396.38063 -0.1006578 0.065224721 -0.38118002 0.013981894 -396.38063 0 1121100 -396.38063 -396.38063 0.2657247 0.11549713 0.42994283 0.25173415 -396.38063 0 1121200 -396.38063 -396.38063 -0.021458853 -0.0075092598 -0.0049436693 -0.051923629 -396.38063 0 1121300 -396.38063 -396.38063 -0.0024617959 0.064014782 0.032172506 -0.10357268 -396.38063 0 1121382 -396.38063 -396.38063 -0.00037141037 -0.00048262453 -0.00049899223 -0.00013261435 -396.38063 0 Loop time of 0.714495 on 1 procs for 791 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 = -396.379206547 -396.380633506 -396.380633506 Force two-norm initial, final = 0.549781 8.87642e-07 Force max component initial, final = 0.483691 4.35772e-07 Final line search alpha, max atom move = 1 4.35772e-07 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60483 | 0.60483 | 0.60483 | 0.0 | 84.65 Neigh | 0.022931 | 0.022931 | 0.022931 | 0.0 | 3.21 Comm | 0.021325 | 0.021325 | 0.021325 | 0.0 | 2.98 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.03 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.11 Other | | 0.06444 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121382 -396.24987 -396.24987 102.85966 -296.88809 -110.21606 715.68313 -396.24987 0 1121400 -396.25251 -396.25251 13.540146 -87.071576 130.98775 -3.2957379 -396.25251 0 1121500 -396.25282 -396.25282 -0.9578945 9.0824084 -10.923834 -1.0322577 -396.25282 0 1121600 -396.25282 -396.25282 -1.2707321 -0.65691862 -1.310878 -1.8443997 -396.25282 0 1121700 -396.25282 -396.25282 -2.0528271 -3.4347141 -1.7769662 -0.94680097 -396.25282 0 1121800 -396.25282 -396.25282 -0.018781338 0.013973196 -0.19300996 0.12269275 -396.25282 0 1121900 -396.25282 -396.25282 0.023101815 0.029341975 -0.0073926314 0.047356102 -396.25282 0 1122000 -396.25282 -396.25282 0.0026369114 0.0011170012 0.020086509 -0.013292776 -396.25282 0 1122100 -396.25282 -396.25282 0.0008474718 -0.001501607 0.0010708721 0.0029731503 -396.25282 0 1122200 -396.25282 -396.25282 1.6767708e-05 6.1068666e-05 -4.2805138e-05 3.2039595e-05 -396.25282 0 1122300 -396.25282 -396.25282 -3.7299354e-08 -2.280149e-08 -4.5806659e-08 -4.3289912e-08 -396.25282 0 1122321 -396.25282 -396.25282 1.3633944e-07 2.4450795e-07 6.8401907e-08 9.6108464e-08 -396.25282 0 Loop time of 0.884689 on 1 procs for 939 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 = -396.249867236 -396.252821114 -396.252821114 Force two-norm initial, final = 0.708836 2.39306e-10 Force max component initial, final = 0.624977 2.13606e-10 Final line search alpha, max atom move = 1 2.13606e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74912 | 0.74912 | 0.74912 | 0.0 | 84.68 Neigh | 0.026364 | 0.026364 | 0.026364 | 0.0 | 2.98 Comm | 0.026666 | 0.026666 | 0.026666 | 0.0 | 3.01 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.10 Other | | 0.08141 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122321 -396.11765 -396.11765 94.918912 -378.04895 -75.338948 738.14464 -396.11765 0 1122400 -396.12116 -396.12116 1.4947318 1.4557566 1.3929351 1.6355037 -396.12116 0 1122500 -396.12116 -396.12116 -1.5547625 -0.90678697 -3.4677731 -0.28972748 -396.12116 0 1122600 -396.12116 -396.12116 0.084497105 -0.26664839 0.22251731 0.29762239 -396.12116 0 1122700 -396.12116 -396.12116 -0.016484746 -0.1205691 0.015071872 0.056042988 -396.12116 0 1122798 -396.12116 -396.12116 1.7105217e-05 -3.9621338e-05 6.644428e-05 2.4492709e-05 -396.12116 0 Loop time of 0.424792 on 1 procs for 477 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.117652471 -396.121160151 -396.121160151 Force two-norm initial, final = 0.755981 9.08982e-08 Force max component initial, final = 0.644693 5.80387e-08 Final line search alpha, max atom move = 1 5.80387e-08 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35281 | 0.35281 | 0.35281 | 0.0 | 83.05 Neigh | 0.021023 | 0.021023 | 0.021023 | 0.0 | 4.95 Comm | 0.013117 | 0.013117 | 0.013117 | 0.0 | 3.09 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.10 Other | | 0.03733 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 47 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122798 -396.16833 -396.16833 -23.075707 -37.726431 201.53239 -233.03308 -396.16833 0 1122800 -396.16837 -396.16837 -48.784061 -58.093514 -59.657011 -28.601658 -396.16837 0 1122900 -396.16867 -396.16867 0.034579362 0.28031839 -0.1530447 -0.023535605 -396.16867 0 1123000 -396.16867 -396.16867 0.0065084395 0.01693137 0.0070701309 -0.004476182 -396.16867 0 1123100 -396.16867 -396.16867 0.0010811251 0.0020452036 -0.0014272077 0.0026253795 -396.16867 0 1123200 -396.16867 -396.16867 -1.7052832e-07 2.4974241e-05 -1.2431235e-05 -1.3054591e-05 -396.16867 0 1123300 -396.16867 -396.16867 -2.4968939e-08 2.688003e-08 -4.9102193e-08 -5.2684653e-08 -396.16867 0 1123398 -396.16867 -396.16867 1.939172e-10 5.0545534e-09 2.9102146e-09 -7.3830164e-09 -396.16867 0 Loop time of 0.527012 on 1 procs for 600 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 = -396.168334533 -396.168671544 -396.168671544 Force two-norm initial, final = 0.278326 8.28899e-12 Force max component initial, final = 0.203565 6.44994e-12 Final line search alpha, max atom move = 1 6.44994e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4501 | 0.4501 | 0.4501 | 0.0 | 85.41 Neigh | 0.012082 | 0.012082 | 0.012082 | 0.0 | 2.29 Comm | 0.015766 | 0.015766 | 0.015766 | 0.0 | 2.99 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.10 Other | | 0.04837 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1123398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123398 -396.04054 -396.04054 90.041556 -387.54325 -5.9065081 663.57443 -396.04054 0 1123400 -396.04074 -396.04074 95.007561 153.06733 142.31921 -10.363855 -396.04074 0 1123500 -396.04348 -396.04348 1.2969702 -4.8513021 8.0697211 0.67249152 -396.04348 0 1123600 -396.04349 -396.04349 1.2415102 3.3578944 1.3707106 -1.0040744 -396.04349 0 1123700 -396.04349 -396.04349 1.7387886 1.6271282 2.1786915 1.4105462 -396.04349 0 1123800 -396.04349 -396.04349 0.016356758 -0.043163592 0.079330978 0.012902889 -396.04349 0 1123900 -396.04349 -396.04349 0.00097684172 0.0017003982 -0.001510356 0.0027404829 -396.04349 0 1124000 -396.04349 -396.04349 0.00016098899 0.00015215942 -0.00035860763 0.00068941518 -396.04349 0 1124100 -396.04349 -396.04349 4.8763852e-06 6.4880152e-06 4.4867572e-06 3.6543833e-06 -396.04349 0 1124185 -396.04349 -396.04349 5.3040542e-09 4.9620027e-08 2.3770483e-08 -5.7478347e-08 -396.04349 0 Loop time of 0.706143 on 1 procs for 787 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 = -396.040540731 -396.043488254 -396.043488254 Force two-norm initial, final = 0.698029 7.56522e-11 Force max component initial, final = 0.579637 5.01979e-11 Final line search alpha, max atom move = 1 5.01979e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59735 | 0.59735 | 0.59735 | 0.0 | 84.59 Neigh | 0.02312 | 0.02312 | 0.02312 | 0.0 | 3.27 Comm | 0.021153 | 0.021153 | 0.021153 | 0.0 | 3.00 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.10 Other | | 0.06368 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124185 -395.92077 -395.92077 109.6135 -328.68287 41.221798 616.30155 -395.92077 0 1124200 -395.92314 -395.92314 -146.47135 50.920756 -312.70806 -177.62674 -395.92314 0 1124300 -395.92345 -395.92345 23.461597 36.288133 27.529613 6.5670456 -395.92345 0 1124400 -395.92346 -395.92346 1.031784 1.0702642 1.3597858 0.66530189 -395.92346 0 1124500 -395.92346 -395.92346 0.63517889 0.19614785 1.0954149 0.61397391 -395.92346 0 1124600 -395.92346 -395.92346 0.012653818 0.033366683 0.0037552517 0.00083951915 -395.92346 0 1124662 -395.92346 -395.92346 -0.00019710127 -0.0021449136 -0.0051497493 0.006703359 -395.92346 0 Loop time of 0.454205 on 1 procs for 477 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 = -395.920768936 -395.923461825 -395.923461825 Force two-norm initial, final = 0.637663 8.69448e-06 Force max component initial, final = 0.538427 5.85553e-06 Final line search alpha, max atom move = 1 5.85553e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37021 | 0.37021 | 0.37021 | 0.0 | 81.51 Neigh | 0.030538 | 0.030538 | 0.030538 | 0.0 | 6.72 Comm | 0.014066 | 0.014066 | 0.014066 | 0.0 | 3.10 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.09 Other | | 0.03886 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124662 -395.81276 -395.81276 142.08534 -239.76052 86.910959 579.1056 -395.81276 0 1124700 -395.81502 -395.81502 56.295677 116.88922 -95.144298 147.14211 -395.81502 0 1124800 -395.81516 -395.81516 -2.2769808 -1.1222674 -1.9488231 -3.7598518 -395.81516 0 1124900 -395.81516 -395.81516 1.0950556 1.5576397 1.0636759 0.6638512 -395.81516 0 1125000 -395.81516 -395.81516 0.96171505 1.172707 1.3104796 0.40195864 -395.81516 0 1125100 -395.81516 -395.81516 -0.14209468 -0.1422689 -0.14815861 -0.13585653 -395.81516 0 1125200 -395.81516 -395.81516 -0.0078886194 -0.00016867983 -0.011113241 -0.012383937 -395.81516 0 1125300 -395.81516 -395.81516 -0.0046910113 -0.0073240758 -0.0026977654 -0.0040511927 -395.81516 0 1125320 -395.81516 -395.81516 -0.0094520767 0.0091032591 -0.021089014 -0.016370475 -395.81516 0 Loop time of 0.604228 on 1 procs for 658 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 = -395.812755385 -395.815164467 -395.815164467 Force two-norm initial, final = 0.577821 2.53889e-05 Force max component initial, final = 0.506025 1.843e-05 Final line search alpha, max atom move = 1 1.843e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50106 | 0.50106 | 0.50106 | 0.0 | 82.93 Neigh | 0.031664 | 0.031664 | 0.031664 | 0.0 | 5.24 Comm | 0.018366 | 0.018366 | 0.018366 | 0.0 | 3.04 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.09 Other | | 0.05245 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125320 -395.72235 -395.72235 154.94556 -186.05247 120.34104 530.54811 -395.72235 0 1125400 -395.7243 -395.7243 -6.6350742 -6.101902 -9.4000007 -4.40332 -395.7243 0 1125500 -395.72431 -395.72431 -0.74719168 0.25290835 -2.0138159 -0.48066745 -395.72431 0 1125600 -395.72431 -395.72431 -0.69599455 -0.1757727 -1.4781392 -0.43407171 -395.72431 0 1125700 -395.72431 -395.72431 0.16093799 0.091377372 0.14618549 0.2452511 -395.72431 0 1125800 -395.72431 -395.72431 -0.0003935367 -0.00066393755 2.4268821e-05 -0.00054094138 -395.72431 0 1125900 -395.72431 -395.72431 -4.0017353e-07 9.783946e-10 -6.0976714e-07 -5.9173185e-07 -395.72431 0 1126000 -395.72431 -395.72431 5.0749811e-09 8.850569e-09 3.0008425e-09 3.3735317e-09 -395.72431 0 1126027 -395.72431 -395.72431 -4.3788824e-09 -1.2392175e-10 -5.8824604e-09 -7.130265e-09 -395.72431 0 Loop time of 0.656279 on 1 procs for 707 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 = -395.722347459 -395.724305744 -395.724305744 Force two-norm initial, final = 0.523131 8.3276e-12 Force max component initial, final = 0.463699 6.23158e-12 Final line search alpha, max atom move = 1 6.23158e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55674 | 0.55674 | 0.55674 | 0.0 | 84.83 Neigh | 0.020705 | 0.020705 | 0.020705 | 0.0 | 3.15 Comm | 0.01935 | 0.01935 | 0.01935 | 0.0 | 2.95 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.10 Other | | 0.05867 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126027 -395.6525 -395.6525 107.1225 -249.0938 132.09651 438.36479 -395.6525 0 1126100 -395.65373 -395.65373 1.9477155 -12.302245 27.925882 -9.7804913 -395.65373 0 1126200 -395.65374 -395.65374 -0.66304601 0.96706551 -2.1091983 -0.84700525 -395.65374 0 1126300 -395.65374 -395.65374 -0.37433428 1.0317351 -1.8621072 -0.29263078 -395.65374 0 1126400 -395.65374 -395.65374 0.084771894 0.32746951 0.22660075 -0.29975458 -395.65374 0 1126500 -395.65374 -395.65374 -0.0016738375 -0.0085694367 -0.0014202217 0.0049681459 -395.65374 0 1126563 -395.65374 -395.65374 -0.0010513259 -0.0013160807 -0.00095055981 -0.00088733706 -395.65374 0 Loop time of 0.51872 on 1 procs for 536 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 = -395.652497542 -395.653742218 -395.653742218 Force two-norm initial, final = 0.468508 1.94786e-06 Force max component initial, final = 0.383223 1.15096e-06 Final line search alpha, max atom move = 1 1.15096e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43143 | 0.43143 | 0.43143 | 0.0 | 83.17 Neigh | 0.026356 | 0.026356 | 0.026356 | 0.0 | 5.08 Comm | 0.015561 | 0.015561 | 0.015561 | 0.0 | 3.00 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.10 Other | | 0.04476 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126563 -395.60303 -395.60303 41.590829 -311.79845 113.00394 323.56699 -395.60303 0 1126600 -395.6036 -395.6036 -2.3697654 -5.9833912 7.7780048 -8.9039097 -395.6036 0 1126700 -395.60364 -395.60364 -0.018021917 0.030847353 0.1323525 -0.2172656 -395.60364 0 1126800 -395.60364 -395.60364 -0.048629273 -0.018102279 -0.021345942 -0.1064396 -395.60364 0 1126900 -395.60364 -395.60364 0.0004496343 0.00038860767 0.00037342862 0.00058686661 -395.60364 0 1127000 -395.60364 -395.60364 -1.7195506e-06 -1.6412259e-06 -8.4084825e-07 -2.6765775e-06 -395.60364 0 1127100 -395.60364 -395.60364 -6.0570184e-09 -7.0204248e-09 3.431034e-09 -1.4581665e-08 -395.60364 0 1127174 -395.60364 -395.60364 5.6597186e-11 -1.8712873e-10 -4.4879688e-10 8.0571716e-10 -395.60364 0 Loop time of 0.585095 on 1 procs for 611 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 = -395.603029423 -395.603636023 -395.603636023 Force two-norm initial, final = 0.410851 1.4547e-12 Force max component initial, final = 0.28292 7.04436e-13 Final line search alpha, max atom move = 1 7.04436e-13 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50121 | 0.50121 | 0.50121 | 0.0 | 85.66 Neigh | 0.014306 | 0.014306 | 0.014306 | 0.0 | 2.45 Comm | 0.017023 | 0.017023 | 0.017023 | 0.0 | 2.91 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.10 Other | | 0.05185 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1127174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127174 -395.57523 -395.57523 30.741409 -201.77892 68.043518 225.95963 -395.57523 0 1127200 -395.57545 -395.57545 1.9536173 0.54831652 1.823899 3.4886364 -395.57545 0 1127300 -395.57547 -395.57547 0.19817846 -0.44738007 0.58155792 0.46035754 -395.57547 0 1127400 -395.57548 -395.57548 0.43721746 1.0337549 -0.029565633 0.30746314 -395.57548 0 1127500 -395.57548 -395.57548 0.32783756 0.14223205 0.3653342 0.47594641 -395.57548 0 1127600 -395.57548 -395.57548 0.00087895872 -0.011880511 0.0086447192 0.0058726676 -395.57548 0 1127700 -395.57548 -395.57548 4.5572487e-05 3.3227529e-05 3.1463611e-05 7.2026319e-05 -395.57548 0 1127800 -395.57548 -395.57548 -1.3423603e-06 -1.1681089e-06 -1.674429e-06 -1.1845431e-06 -395.57548 0 1127900 -395.57548 -395.57548 3.5420092e-09 2.8462446e-09 4.1881172e-09 3.5916659e-09 -395.57548 0 1127950 -395.57548 -395.57548 3.7051897e-09 -1.3248927e-10 7.1340572e-10 1.0534653e-08 -395.57548 0 Loop time of 0.705829 on 1 procs for 776 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 = -395.575234723 -395.575475253 -395.575475253 Force two-norm initial, final = 0.274119 1.02381e-11 Force max component initial, final = 0.197598 9.21174e-12 Final line search alpha, max atom move = 1 9.21174e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6169 | 0.6169 | 0.6169 | 0.0 | 87.40 Neigh | 0.0074899 | 0.0074899 | 0.0074899 | 0.0 | 1.06 Comm | 0.019219 | 0.019219 | 0.019219 | 0.0 | 2.72 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.10 Other | | 0.06138 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1127950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127950 -395.57126 -395.57126 46.197086 -4.7847599 19.886048 123.48997 -395.57126 0 1128000 -395.5713 -395.5713 0.45027488 -1.2700667 0.40576333 2.215128 -395.5713 0 1128100 -395.5713 -395.5713 0.53966356 1.378329 1.4109656 -1.1703039 -395.5713 0 1128200 -395.57131 -395.57131 -1.07027 0.14814612 -2.5864435 -0.7725127 -395.57131 0 1128300 -395.57131 -395.57131 0.11878924 0.67229643 0.090516859 -0.40644556 -395.57131 0 1128400 -395.57131 -395.57131 0.036779872 0.043625023 0.035948882 0.030765712 -395.57131 0 1128500 -395.57131 -395.57131 0.0030246204 0.0087304786 0.0038778441 -0.0035344614 -395.57131 0 1128600 -395.57131 -395.57131 4.2433878e-05 0.00029203009 -6.2051765e-05 -0.00010267669 -395.57131 0 1128700 -395.57131 -395.57131 -2.9951118e-08 -1.0537857e-06 1.0570522e-06 -9.3119857e-08 -395.57131 0 1128721 -395.57131 -395.57131 -1.2156922e-07 -6.3924015e-09 -2.8840432e-07 -6.9910953e-08 -395.57131 0 Loop time of 0.660067 on 1 procs for 771 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.571255451 -395.571305518 -395.571305518 Force two-norm initial, final = 0.110437 2.72566e-10 Force max component initial, final = 0.107999 2.5224e-10 Final line search alpha, max atom move = 1 2.5224e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57638 | 0.57638 | 0.57638 | 0.0 | 87.32 Neigh | 0.0092263 | 0.0092263 | 0.0092263 | 0.0 | 1.40 Comm | 0.01815 | 0.01815 | 0.01815 | 0.0 | 2.75 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.10 Other | | 0.05553 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1128721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128721 -395.59145 -395.59145 47.1944 181.97212 -32.327847 -8.0610775 -395.59145 0 1128800 -395.5915 -395.5915 -1.5095142 3.3542396 -0.90911273 -6.9736696 -395.5915 0 1128900 -395.5915 -395.5915 -0.6102295 1.8274362 -3.0912837 -0.56684096 -395.5915 0 1129000 -395.5915 -395.5915 1.9558224 1.0634392 1.9010856 2.9029424 -395.5915 0 1129100 -395.5915 -395.5915 -0.31216737 -0.1771621 -0.48482292 -0.2745171 -395.5915 0 1129200 -395.5915 -395.5915 -0.0026998836 -0.0077073584 -0.00088799298 0.00049570052 -395.5915 0 1129300 -395.5915 -395.5915 -1.5956703e-05 -0.00015647847 0.00014943813 -4.0829765e-05 -395.5915 0 1129400 -395.5915 -395.5915 -4.0261884e-08 1.3518779e-08 5.1421963e-07 -6.4852406e-07 -395.5915 0 1129500 -395.5915 -395.5915 2.6647566e-08 8.0945773e-09 4.979386e-08 2.2054261e-08 -395.5915 0 1129600 -395.5915 -395.5915 -6.8927532e-10 3.3783417e-09 1.1368892e-09 -6.5830569e-09 -395.5915 0 1129608 -395.5915 -395.5915 4.3874973e-10 1.6707487e-09 3.4982808e-09 -3.8527803e-09 -395.5915 0 Loop time of 0.760805 on 1 procs for 887 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.591452016 -395.591504326 -395.591504326 Force two-norm initial, final = 0.163489 5.01538e-12 Force max component initial, final = 0.159154 3.3698e-12 Final line search alpha, max atom move = 1 3.3698e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66956 | 0.66956 | 0.66956 | 0.0 | 88.01 Neigh | 0.004616 | 0.004616 | 0.004616 | 0.0 | 0.61 Comm | 0.020785 | 0.020785 | 0.020785 | 0.0 | 2.73 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.11 Other | | 0.06481 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1129608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129608 -395.63444 -395.63444 3.5466478 275.92668 -84.067259 -181.21948 -395.63444 0 1129700 -395.6348 -395.6348 -0.72360716 0.11594719 -0.55606801 -1.7307007 -395.6348 0 1129800 -395.6348 -395.6348 -0.97726521 -2.2720618 0.49484002 -1.1545739 -395.6348 0 1129900 -395.6348 -395.6348 -1.8411867 -1.7850709 -2.3517203 -1.3867689 -395.6348 0 1130000 -395.6348 -395.6348 0.36317117 1.0383588 0.42891316 -0.3777585 -395.6348 0 1130100 -395.6348 -395.6348 0.024920701 0.033816084 0.016049899 0.024896119 -395.6348 0 1130200 -395.6348 -395.6348 8.8259992e-05 -0.00015857023 -8.131447e-05 0.00050466467 -395.6348 0 1130300 -395.6348 -395.6348 3.8076084e-06 -6.9900432e-05 -7.293493e-05 0.00015425819 -395.6348 0 1130400 -395.6348 -395.6348 5.5927014e-08 -1.9590365e-07 1.4087012e-07 2.2281457e-07 -395.6348 0 1130500 -395.6348 -395.6348 6.5574207e-09 8.7811609e-09 4.447606e-09 6.4434953e-09 -395.6348 0 1130521 -395.6348 -395.6348 -3.1598944e-09 -4.5392426e-09 -2.2126436e-09 -2.727797e-09 -395.6348 0 Loop time of 0.809422 on 1 procs for 913 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 = -395.634439776 -395.634803822 -395.634803822 Force two-norm initial, final = 0.303385 5.49953e-12 Force max component initial, final = 0.24133 3.96913e-12 Final line search alpha, max atom move = 1 3.96913e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70127 | 0.70127 | 0.70127 | 0.0 | 86.64 Neigh | 0.016726 | 0.016726 | 0.016726 | 0.0 | 2.07 Comm | 0.022546 | 0.022546 | 0.022546 | 0.0 | 2.79 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.09 Other | | 0.06795 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1130521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130521 -395.69946 -395.69946 -98.579413 207.26497 -107.20683 -395.79638 -395.69946 0 1130600 -395.70064 -395.70064 3.2138461 14.250906 -4.1866107 -0.42275734 -395.70064 0 1130700 -395.70065 -395.70065 -2.4140529 -1.9350815 -1.1458699 -4.1612072 -395.70065 0 1130800 -395.70065 -395.70065 -0.71066858 -1.5969894 0.4652273 -1.0002437 -395.70065 0 1130900 -395.70065 -395.70065 0.017343712 -0.11793275 0.09839137 0.071572516 -395.70065 0 1131000 -395.70065 -395.70065 0.00047578263 0.00039494259 0.00066541808 0.00036698723 -395.70065 0 1131053 -395.70065 -395.70065 -1.2321898e-05 -5.459094e-05 -1.4955787e-05 3.2581032e-05 -395.70065 0 Loop time of 0.50837 on 1 procs for 532 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.699463322 -395.700649492 -395.700649492 Force two-norm initial, final = 0.414656 5.80045e-08 Force max component initial, final = 0.346145 4.77265e-08 Final line search alpha, max atom move = 1 4.77265e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42543 | 0.42543 | 0.42543 | 0.0 | 83.69 Neigh | 0.026092 | 0.026092 | 0.026092 | 0.0 | 5.13 Comm | 0.014606 | 0.014606 | 0.014606 | 0.0 | 2.87 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.10 Other | | 0.04167 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131053 -395.78799 -395.78799 -192.98812 112.35996 -101.09839 -590.22592 -395.78799 0 1131100 -395.79023 -395.79023 18.475577 -1.1445556 -10.968023 67.53931 -395.79023 0 1131200 -395.79031 -395.79031 -0.25671597 -0.32214696 -0.044583024 -0.40341793 -395.79031 0 1131300 -395.79031 -395.79031 0.39984625 0.17933784 0.20409394 0.81610697 -395.79031 0 1131400 -395.79031 -395.79031 0.20412782 0.49562809 0.21691168 -0.10015631 -395.79031 0 1131500 -395.79031 -395.79031 -0.050781292 -0.070416501 -0.040156507 -0.041770867 -395.79031 0 1131600 -395.79031 -395.79031 -0.0011901907 -0.00952688 -0.0097524063 0.015708714 -395.79031 0 1131700 -395.79031 -395.79031 -3.9400432e-05 0.00019039014 7.3905683e-05 -0.00038249712 -395.79031 0 1131800 -395.79031 -395.79031 -2.3212219e-06 -3.2338641e-05 -1.7592239e-05 4.2967215e-05 -395.79031 0 1131900 -395.79031 -395.79031 -1.7966068e-09 2.5566966e-08 -1.0632028e-09 -2.9893584e-08 -395.79031 0 1131919 -395.79031 -395.79031 -1.3203772e-08 -8.2246381e-09 3.9798809e-10 -3.1784667e-08 -395.79031 0 Loop time of 1.06765 on 1 procs for 866 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.78799472 -395.790308888 -395.790308888 Force two-norm initial, final = 0.552338 3.61126e-11 Force max component initial, final = 0.516082 2.77931e-11 Final line search alpha, max atom move = 1 2.77931e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92647 | 0.92647 | 0.92647 | 0.0 | 86.78 Neigh | 0.03264 | 0.03264 | 0.03264 | 0.0 | 3.06 Comm | 0.024051 | 0.024051 | 0.024051 | 0.0 | 2.25 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.07 Other | | 0.08353 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131919 -395.8991 -395.8991 -201.60358 161.48041 -73.632629 -692.65852 -395.8991 0 1132000 -395.90207 -395.90207 37.432535 37.745917 20.954806 53.596883 -395.90207 0 1132100 -395.90211 -395.90211 -7.7447081 -11.961842 -4.5285588 -6.7437239 -395.90211 0 1132200 -395.90211 -395.90211 -2.6860614 -4.6452758 -2.5602381 -0.85267033 -395.90211 0 1132300 -395.90211 -395.90211 0.76178774 2.3265577 -1.6793959 1.6382014 -395.90211 0 1132400 -395.90211 -395.90211 0.0048664225 0.015008731 0.0055171203 -0.0059265838 -395.90211 0 1132500 -395.90211 -395.90211 3.8323682e-05 9.3128452e-05 -4.6417077e-05 6.8259672e-05 -395.90211 0 1132559 -395.90211 -395.90211 0.00012029204 0.00015949967 0.00011003252 9.1343938e-05 -395.90211 0 Loop time of 1.33992 on 1 procs for 640 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.899099108 -395.902114874 -395.902114874 Force two-norm initial, final = 0.648495 1.89648e-07 Force max component initial, final = 0.605465 1.3936e-07 Final line search alpha, max atom move = 1 1.3936e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1238 | 1.1238 | 1.1238 | 0.0 | 83.87 Neigh | 0.071407 | 0.071407 | 0.071407 | 0.0 | 5.33 Comm | 0.031505 | 0.031505 | 0.031505 | 0.0 | 2.35 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.05 Other | | 0.1125 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132559 -396.02692 -396.02692 -156.50743 282.50484 -32.111904 -719.91524 -396.02692 0 1132600 -396.02984 -396.02984 -17.084695 -1.9707194 -38.97317 -10.310197 -396.02984 0 1132700 -396.03012 -396.03012 -5.471909 -28.51586 6.6801301 5.4200028 -396.03012 0 1132800 -396.03014 -396.03014 1.2432707 0.8686841 2.3431942 0.51793368 -396.03014 0 1132900 -396.03014 -396.03014 1.3712861 1.4922646 2.5844753 0.037118229 -396.03014 0 1133000 -396.03014 -396.03014 0.073912484 0.045340964 0.067995503 0.10840099 -396.03014 0 1133100 -396.03014 -396.03014 -0.00043321579 0.00062748293 -0.0037464033 0.001819273 -396.03014 0 1133200 -396.03014 -396.03014 -0.00016410628 -2.0818223e-05 0.00022945686 -0.00070095746 -396.03014 0 1133300 -396.03014 -396.03014 2.0378249e-06 1.275197e-06 8.0586759e-07 4.0324102e-06 -396.03014 0 1133400 -396.03014 -396.03014 -3.1408282e-09 2.2273913e-09 -1.2168452e-08 5.1857584e-10 -396.03014 0 1133434 -396.03014 -396.03014 -7.4063724e-09 -1.6859262e-08 -2.399786e-09 -2.960069e-09 -396.03014 0 Loop time of 1.38937 on 1 procs for 875 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 = -396.026915389 -396.030137314 -396.030137314 Force two-norm initial, final = 0.701605 1.66277e-11 Force max component initial, final = 0.629104 1.47258e-11 Final line search alpha, max atom move = 1 1.47258e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1512 | 1.1512 | 1.1512 | 0.0 | 82.86 Neigh | 0.059335 | 0.059335 | 0.059335 | 0.0 | 4.27 Comm | 0.03904 | 0.03904 | 0.03904 | 0.0 | 2.81 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.06 Other | | 0.1387 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133434 -396.16307 -396.16307 -101.72783 390.82237 14.17132 -710.17717 -396.16307 0 1133500 -396.16622 -396.16622 -5.6240061 -6.9236163 6.8689216 -16.817324 -396.16622 0 1133600 -396.16625 -396.16625 3.1767363 -0.97610666 5.3768358 5.1294799 -396.16625 0 1133700 -396.16625 -396.16625 2.1404713 3.3405074 1.8761498 1.2047567 -396.16625 0 1133800 -396.16626 -396.16626 0.55155812 4.2235866 -0.12802796 -2.4408843 -396.16626 0 1133900 -396.16626 -396.16626 -0.012252938 -0.065851008 -0.0023975722 0.031489764 -396.16626 0 1134000 -396.16626 -396.16626 -0.00016416234 -0.000610396 0.0010596072 -0.0009416982 -396.16626 0 1134100 -396.16626 -396.16626 -6.1461322e-06 3.205453e-06 -2.6664107e-05 5.0202575e-06 -396.16626 0 1134200 -396.16626 -396.16626 -8.9537215e-09 -1.340565e-08 1.717787e-08 -3.0633385e-08 -396.16626 0 1134288 -396.16626 -396.16626 7.8733927e-09 1.8450033e-09 -5.9961564e-10 2.237479e-08 -396.16626 0 Loop time of 1.00189 on 1 procs for 854 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 = -396.163065758 -396.166256127 -396.166256127 Force two-norm initial, final = 0.733841 2.03734e-11 Force max component initial, final = 0.62045 1.95523e-11 Final line search alpha, max atom move = 1 1.95523e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85843 | 0.85843 | 0.85843 | 0.0 | 85.68 Neigh | 0.038045 | 0.038045 | 0.038045 | 0.0 | 3.80 Comm | 0.025654 | 0.025654 | 0.025654 | 0.0 | 2.56 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.08 Other | | 0.07876 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134288 -396.2996 -396.2996 -83.035862 412.28815 49.849026 -711.24476 -396.2996 0 1134300 -396.3023 -396.3023 27.226728 25.601225 37.321439 18.757522 -396.3023 0 1134400 -396.30277 -396.30277 -7.9415609 -14.955533 0.66456625 -9.5337159 -396.30277 0 1134500 -396.30278 -396.30278 2.8282051 0.95293497 4.0503915 3.4812887 -396.30278 0 1134600 -396.30278 -396.30278 1.1038606 0.55452957 -0.24015016 2.9972023 -396.30278 0 1134700 -396.30278 -396.30278 0.00026847058 0.00060844467 0.015865224 -0.015668257 -396.30278 0 1134800 -396.30278 -396.30278 0.0049851825 0.0052659223 0.0048550984 0.0048345267 -396.30278 0 1134900 -396.30278 -396.30278 -8.618386e-08 6.7201548e-07 -9.2458486e-07 -5.9822075e-09 -396.30278 0 1135000 -396.30278 -396.30278 -2.0539602e-07 -2.5611372e-07 -2.0126459e-07 -1.5880974e-07 -396.30278 0 1135089 -396.30278 -396.30278 -7.2874924e-10 -5.5102934e-10 8.1874156e-11 -1.7170925e-09 -396.30278 0 Loop time of 1.49315 on 1 procs for 801 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.299597093 -396.30277634 -396.30277634 Force two-norm initial, final = 0.745548 3.32773e-12 Force max component initial, final = 0.621281 1.50029e-12 Final line search alpha, max atom move = 1 1.50029e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2959 | 1.2959 | 1.2959 | 0.0 | 86.79 Neigh | 0.033795 | 0.033795 | 0.033795 | 0.0 | 2.26 Comm | 0.025465 | 0.025465 | 0.025465 | 0.0 | 1.71 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.06 Other | | 0.1369 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135089 -396.43019 -396.43019 -78.147969 339.41937 80.390233 -654.25351 -396.43019 0 1135100 -396.43214 -396.43214 -62.571721 -150.89669 -51.406318 14.587841 -396.43214 0 1135200 -396.43246 -396.43246 -1.9922103 1.309687 -9.5590686 2.2727508 -396.43246 0 1135300 -396.43246 -396.43246 -0.030614919 -0.057279334 0.14272416 -0.17728958 -396.43246 0 1135400 -396.43246 -396.43246 -0.0086464067 -0.0085720711 -0.0064990649 -0.010868084 -396.43246 0 1135500 -396.43246 -396.43246 0.00031754706 0.00039007632 0.00021863165 0.0003439332 -396.43246 0 1135600 -396.43246 -396.43246 3.4625998e-09 8.2285865e-09 2.0339075e-09 1.2530537e-10 -396.43246 0 1135675 -396.43246 -396.43246 4.4769826e-09 1.7630227e-09 -1.2245381e-09 1.2892463e-08 -396.43246 0 Loop time of 1.36425 on 1 procs for 586 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.4301855 -396.432459894 -396.432459894 Force two-norm initial, final = 0.669449 1.2247e-11 Force max component initial, final = 0.571424 1.12631e-11 Final line search alpha, max atom move = 1 1.12631e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2314 | 1.2314 | 1.2314 | 0.0 | 90.26 Neigh | 0.036247 | 0.036247 | 0.036247 | 0.0 | 2.66 Comm | 0.03536 | 0.03536 | 0.03536 | 0.0 | 2.59 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.05 Other | | 0.06046 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135675 -396.54475 -396.54475 -40.325792 255.32775 138.78253 -515.08765 -396.54475 0 1135700 -396.54573 -396.54573 15.858965 51.1366 -2.2082093 -1.351495 -396.54573 0 1135800 -396.54583 -396.54583 -0.14066284 -0.28374125 -0.51607371 0.37782642 -396.54583 0 1135900 -396.54583 -396.54583 -0.25324712 -0.051481502 -0.2229737 -0.48528616 -396.54583 0 1136000 -396.54583 -396.54583 -0.087760704 0.058801956 -0.34732479 0.025240721 -396.54583 0 1136070 -396.54583 -396.54583 -0.0068620768 -0.010822625 -0.0024216205 -0.0073419846 -396.54583 0 Loop time of 0.865161 on 1 procs for 395 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.5447501 -396.545831152 -396.545831152 Force two-norm initial, final = 0.528085 3.61308e-05 Force max component initial, final = 0.449836 9.44925e-06 Final line search alpha, max atom move = 1 9.44925e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68182 | 0.68182 | 0.68182 | 0.0 | 78.81 Neigh | 0.062766 | 0.062766 | 0.062766 | 0.0 | 7.25 Comm | 0.032104 | 0.032104 | 0.032104 | 0.0 | 3.71 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.05 Other | | 0.08797 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136070 -396.63634 -396.63634 -45.065028 123.60481 191.89863 -450.69852 -396.63634 0 1136100 -396.63702 -396.63702 -6.1214203 -7.752503 -11.474 0.86224187 -396.63702 0 1136200 -396.63708 -396.63708 -0.54329039 -0.12561923 -0.7431401 -0.76111183 -396.63708 0 1136300 -396.63708 -396.63708 -0.26639088 0.046608953 -0.45482323 -0.39095837 -396.63708 0 1136400 -396.63708 -396.63708 -0.098166156 -0.18177575 -0.14531096 0.032588247 -396.63708 0 1136500 -396.63708 -396.63708 -0.0024575435 -0.0042491101 -0.005308181 0.0021846606 -396.63708 0 1136600 -396.63708 -396.63708 -3.5028336e-07 4.969991e-06 4.4723584e-06 -1.04932e-05 -396.63708 0 1136700 -396.63708 -396.63708 -5.3313511e-09 -7.3903589e-09 -6.723521e-09 -1.8801734e-09 -396.63708 0 1136788 -396.63708 -396.63708 1.0720547e-08 8.8044622e-09 1.5627366e-08 7.7298119e-09 -396.63708 0 Loop time of 1.41141 on 1 procs for 718 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.636343222 -396.637080238 -396.637080238 Force two-norm initial, final = 0.448574 2.24952e-11 Force max component initial, final = 0.393585 1.36448e-11 Final line search alpha, max atom move = 1 1.36448e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2082 | 1.2082 | 1.2082 | 0.0 | 85.60 Neigh | 0.029339 | 0.029339 | 0.029339 | 0.0 | 2.08 Comm | 0.037278 | 0.037278 | 0.037278 | 0.0 | 2.64 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.05 Other | | 0.1356 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 44 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 : 1136788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136788 -396.70421 -396.70421 -65.122072 -27.360624 233.8387 -401.8443 -396.70421 0 1136800 -396.70471 -396.70471 -38.234916 0.38242285 -72.02909 -43.058082 -396.70471 0 1136900 -396.70485 -396.70485 -2.4139225 0.0055188798 -2.1780205 -5.069266 -396.70485 0 1137000 -396.70485 -396.70485 0.11924009 -0.0089670193 0.15077627 0.21591102 -396.70485 0 1137100 -396.70485 -396.70485 0.043756247 -0.20012168 0.28902325 0.042367174 -396.70485 0 1137200 -396.70485 -396.70485 0.0094119401 0.010229848 0.0094484121 0.0085575607 -396.70485 0 1137300 -396.70485 -396.70485 2.1499484e-05 2.0236154e-05 2.6546208e-05 1.7716092e-05 -396.70485 0 1137400 -396.70485 -396.70485 -5.6539456e-08 -1.2644251e-07 -1.1694334e-08 -3.1481521e-08 -396.70485 0 1137436 -396.70485 -396.70485 -9.8704612e-09 -1.9616513e-08 -7.1600045e-09 -2.8348666e-09 -396.70485 0 Loop time of 0.803336 on 1 procs for 648 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.70421492 -396.704853474 -396.704853474 Force two-norm initial, final = 0.41281 1.96536e-11 Force max component initial, final = 0.350902 1.71283e-11 Final line search alpha, max atom move = 1 1.71283e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68411 | 0.68411 | 0.68411 | 0.0 | 85.16 Neigh | 0.036509 | 0.036509 | 0.036509 | 0.0 | 4.54 Comm | 0.026455 | 0.026455 | 0.026455 | 0.0 | 3.29 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.08 Other | | 0.05544 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137436 -396.74905 -396.74905 -72.575469 -162.33897 265.60391 -320.99135 -396.74905 0 1137500 -396.74951 -396.74951 -0.27012928 -10.771367 -1.4248469 11.385826 -396.74951 0 1137600 -396.74953 -396.74953 -0.45713239 -0.7180253 0.025924978 -0.67929684 -396.74953 0 1137700 -396.74953 -396.74953 -0.068007508 -0.03752582 -0.045656761 -0.12083994 -396.74953 0 1137800 -396.74953 -396.74953 -0.00064535314 0.010958686 -0.0039854864 -0.0089092595 -396.74953 0 1137861 -396.74953 -396.74953 0.026169745 0.12703968 -0.010872646 -0.037657802 -396.74953 0 Loop time of 0.631872 on 1 procs for 425 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.749051788 -396.749529526 -396.749529526 Force two-norm initial, final = 0.394958 0.000116388 Force max component initial, final = 0.280277 0.000110928 Final line search alpha, max atom move = 1 0.000110928 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52119 | 0.52119 | 0.52119 | 0.0 | 82.48 Neigh | 0.060278 | 0.060278 | 0.060278 | 0.0 | 9.54 Comm | 0.012659 | 0.012659 | 0.012659 | 0.0 | 2.00 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.06 Other | | 0.03727 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137861 -396.77139 -396.77139 -71.229504 -282.69004 274.25775 -205.25622 -396.77139 0 1137900 -396.77164 -396.77164 -0.43536472 0.91653863 0.055790998 -2.2784238 -396.77164 0 1138000 -396.77165 -396.77165 -0.67386133 -0.75555363 -1.429607 0.16357668 -396.77165 0 1138100 -396.77165 -396.77165 -0.059973992 -0.13754608 -0.079333307 0.036957409 -396.77165 0 1138200 -396.77165 -396.77165 0.0044519981 0.011874162 0.014851995 -0.013370163 -396.77165 0 1138300 -396.77165 -396.77165 -1.6168052e-05 -2.923772e-05 -4.2233597e-05 2.2967161e-05 -396.77165 0 1138400 -396.77165 -396.77165 5.1635467e-09 -1.0999431e-08 4.9866987e-09 2.1503372e-08 -396.77165 0 1138500 -396.77165 -396.77165 -3.1748743e-09 -7.3684894e-09 -4.5914302e-09 2.4352967e-09 -396.77165 0 1138517 -396.77165 -396.77165 1.4246997e-09 2.7639411e-09 -2.6206314e-10 1.7722212e-09 -396.77165 0 Loop time of 0.940763 on 1 procs for 656 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 = -396.771393171 -396.77165394 -396.77165394 Force two-norm initial, final = 0.390203 3.42524e-12 Force max component initial, final = 0.246814 2.41346e-12 Final line search alpha, max atom move = 1 2.41346e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82868 | 0.82868 | 0.82868 | 0.0 | 88.09 Neigh | 0.011753 | 0.011753 | 0.011753 | 0.0 | 1.25 Comm | 0.029921 | 0.029921 | 0.029921 | 0.0 | 3.18 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.07 Other | | 0.06959 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138517 -396.77149 -396.77149 -88.277535 -399.50569 241.87913 -107.20604 -396.77149 0 1138600 -396.77165 -396.77165 0.16466075 -0.59566637 1.1425973 -0.052948652 -396.77165 0 1138700 -396.77165 -396.77165 -0.047850914 -0.14986859 -0.0006102411 0.0069260852 -396.77165 0 1138800 -396.77165 -396.77165 0.0020919556 -0.0047186891 0.011198947 -0.00020439061 -396.77165 0 1138900 -396.77165 -396.77165 8.2066597e-07 7.4528989e-05 9.1330271e-05 -0.00016339726 -396.77165 0 1138920 -396.77165 -396.77165 -3.6998019e-06 -1.7882503e-05 1.1530175e-05 -4.7470784e-06 -396.77165 0 Loop time of 0.462974 on 1 procs for 403 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 = -396.771489482 -396.77164573 -396.77164573 Force two-norm initial, final = 0.419672 1.92756e-08 Force max component initial, final = 0.348781 1.5615e-08 Final line search alpha, max atom move = 1 1.5615e-08 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41104 | 0.41104 | 0.41104 | 0.0 | 88.78 Neigh | 0.0074961 | 0.0074961 | 0.0074961 | 0.0 | 1.62 Comm | 0.01063 | 0.01063 | 0.01063 | 0.0 | 2.30 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.08 Other | | 0.03335 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 1138920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138920 -396.74943 -396.74943 -102.61441 -476.25549 207.65514 -39.24287 -396.74943 0 1139000 -396.74957 -396.74957 2.8577216 4.1398826 2.8216934 1.6115889 -396.74957 0 1139100 -396.74957 -396.74957 -0.012718099 -0.071983851 0.0063435431 0.027486011 -396.74957 0 1139200 -396.74957 -396.74957 0.0069142151 0.029273053 -0.00018156859 -0.0083488387 -396.74957 0 1139286 -396.74957 -396.74957 1.6746015e-05 8.0112586e-05 -4.5883077e-05 1.6008536e-05 -396.74957 0 Loop time of 0.379706 on 1 procs for 366 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 = -396.749429675 -396.749566397 -396.749566397 Force two-norm initial, final = 0.455969 3.83159e-07 Force max component initial, final = 0.415757 1.05653e-07 Final line search alpha, max atom move = 1 1.05653e-07 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3286 | 0.3286 | 0.3286 | 0.0 | 86.54 Neigh | 0.006644 | 0.006644 | 0.006644 | 0.0 | 1.75 Comm | 0.010521 | 0.010521 | 0.010521 | 0.0 | 2.77 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.09 Other | | 0.03355 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139286 -396.70524 -396.70524 -69.037135 -471.1849 199.14572 64.927774 -396.70524 0 1139300 -396.70534 -396.70534 -2.552979 -2.6823744 -3.94737 -1.0291926 -396.70534 0 1139400 -396.70535 -396.70535 0.15456496 0.076475953 0.20828172 0.17893721 -396.70535 0 1139500 -396.70535 -396.70535 -0.70915427 -0.4722712 -1.1688976 -0.48629401 -396.70535 0 1139600 -396.70535 -396.70535 0.010813275 0.0070601942 0.0027053131 0.022674317 -396.70535 0 1139700 -396.70535 -396.70535 -2.7578621e-05 -3.4121134e-05 -4.4015769e-05 -4.5989601e-06 -396.70535 0 1139800 -396.70535 -396.70535 1.5142763e-06 2.7318348e-06 1.1924202e-06 6.1857397e-07 -396.70535 0 1139896 -396.70535 -396.70535 -1.2304869e-08 8.8069378e-09 -3.1678689e-09 -4.2553676e-08 -396.70535 0 Loop time of 0.622286 on 1 procs for 610 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 = -396.705235894 -396.705349384 -396.705349384 Force two-norm initial, final = 0.450629 3.81627e-11 Force max component initial, final = 0.4113 3.71411e-11 Final line search alpha, max atom move = 1 3.71411e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54616 | 0.54616 | 0.54616 | 0.0 | 87.77 Neigh | 0.0025969 | 0.0025969 | 0.0025969 | 0.0 | 0.42 Comm | 0.016898 | 0.016898 | 0.016898 | 0.0 | 2.72 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.09 Other | | 0.05593 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139896 -396.64188 -396.64188 46.0075 -369.79112 209.31492 298.4987 -396.64188 0 1139900 -396.64202 -396.64202 290.30835 317.70467 129.80606 423.41433 -396.64202 0 1140000 -396.64222 -396.64222 0.85749255 0.65597511 1.2181267 0.69837585 -396.64222 0 1140100 -396.64222 -396.64222 0.68697268 0.91897771 0.18302068 0.95891966 -396.64222 0 1140200 -396.64222 -396.64222 0.65463777 -0.15747802 0.96626765 1.1551237 -396.64222 0 1140300 -396.64222 -396.64222 -0.7069787 -0.64538 -0.55206811 -0.92348799 -396.64222 0 1140400 -396.64222 -396.64222 0.0083114476 0.008434146 0.048755596 -0.032255399 -396.64222 0 1140500 -396.64222 -396.64222 0.11352106 0.065635704 0.060162235 0.21476525 -396.64222 0 1140600 -396.64222 -396.64222 0.00092861738 0.037046034 -0.042003922 0.0077437404 -396.64222 0 1140700 -396.64222 -396.64222 -8.8532371e-08 -2.6065293e-06 -1.931812e-06 4.2727442e-06 -396.64222 0 1140772 -396.64222 -396.64222 -8.8418057e-09 -3.2941e-09 -2.2362388e-08 -8.6892895e-10 -396.64222 0 Loop time of 1.02376 on 1 procs for 876 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 = -396.64188358 -396.64222076 -396.64222076 Force two-norm initial, final = 0.456179 2.43312e-11 Force max component initial, final = 0.322777 1.95168e-11 Final line search alpha, max atom move = 1 1.95168e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86354 | 0.86354 | 0.86354 | 0.0 | 84.35 Neigh | 0.052634 | 0.052634 | 0.052634 | 0.0 | 5.14 Comm | 0.024814 | 0.024814 | 0.024814 | 0.0 | 2.42 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.08 Other | | 0.08176 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 1140772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140772 -396.56932 -396.56932 194.98321 -225.19436 208.21543 601.92858 -396.56932 0 1140800 -396.57066 -396.57066 7.7649624 -85.123888 65.788194 42.630582 -396.57066 0 1140900 -396.57078 -396.57078 -1.2013337 -0.66116748 -1.8758178 -1.0670158 -396.57078 0 1141000 -396.57078 -396.57078 0.31831397 -0.54410569 0.16466855 1.3343791 -396.57078 0 1141100 -396.57078 -396.57078 -0.10120252 -0.15557673 -0.095639688 -0.052391158 -396.57078 0 1141200 -396.57078 -396.57078 -0.0064465521 -0.0044531265 -0.013319256 -0.001567274 -396.57078 0 1141300 -396.57078 -396.57078 -2.6078299e-06 -2.2481778e-05 -8.2950931e-06 2.2953382e-05 -396.57078 0 1141400 -396.57078 -396.57078 4.0586166e-08 7.0097982e-08 2.0945599e-08 3.0714918e-08 -396.57078 0 1141447 -396.57078 -396.57078 -7.0907515e-09 -9.8243121e-09 -3.1595007e-09 -8.2884416e-09 -396.57078 0 Loop time of 0.902964 on 1 procs for 675 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 = -396.569319807 -396.570778564 -396.570778564 Force two-norm initial, final = 0.60373 1.18538e-11 Force max component initial, final = 0.525419 8.57858e-12 Final line search alpha, max atom move = 1 8.57858e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80328 | 0.80328 | 0.80328 | 0.0 | 88.96 Neigh | 0.02282 | 0.02282 | 0.02282 | 0.0 | 2.53 Comm | 0.019103 | 0.019103 | 0.019103 | 0.0 | 2.12 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.07 Other | | 0.05701 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141447 -396.50052 -396.50052 221.74616 -178.22798 183.99106 659.4754 -396.50052 0 1141500 -396.50228 -396.50228 -138.23597 -138.09154 -147.88023 -128.73615 -396.50228 0 1141600 -396.50232 -396.50232 -0.19386367 -0.41702219 -0.25713645 0.092567638 -396.50232 0 1141700 -396.50232 -396.50232 0.010119195 0.011611847 -0.00055249017 0.019298228 -396.50232 0 1141800 -396.50232 -396.50232 0.00010246365 0.0019552003 0.0089992869 -0.010647096 -396.50232 0 1141900 -396.50232 -396.50232 8.2117734e-07 1.2348397e-06 8.4154619e-07 3.8714613e-07 -396.50232 0 1142000 -396.50232 -396.50232 -3.8682158e-08 -1.141325e-08 -3.4194108e-08 -7.0439118e-08 -396.50232 0 1142077 -396.50232 -396.50232 1.0547418e-09 -8.85009e-10 -4.254124e-09 8.3033584e-09 -396.50232 0 Loop time of 0.889969 on 1 procs for 630 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 = -396.500515332 -396.50232417 -396.50232417 Force two-norm initial, final = 0.634756 8.31975e-12 Force max component initial, final = 0.57574 7.2482e-12 Final line search alpha, max atom move = 1 7.2482e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74888 | 0.74888 | 0.74888 | 0.0 | 84.15 Neigh | 0.020618 | 0.020618 | 0.020618 | 0.0 | 2.32 Comm | 0.018634 | 0.018634 | 0.018634 | 0.0 | 2.09 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.07 Other | | 0.1011 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1142077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142077 -396.44084 -396.44084 169.71211 -197.26972 155.82624 550.57981 -396.44084 0 1142100 -396.442 -396.442 -22.940056 -36.960734 -1.6534109 -30.206023 -396.442 0 1142200 -396.44211 -396.44211 1.6568232 5.7430905 -2.3032078 1.5305868 -396.44211 0 1142300 -396.44212 -396.44212 0.50011741 1.4186152 -1.3453902 1.4271272 -396.44212 0 1142400 -396.44212 -396.44212 1.2296861 0.21021553 1.4104248 2.0684179 -396.44212 0 1142500 -396.44212 -396.44212 0.10743077 0.1085897 0.12325033 0.090452296 -396.44212 0 1142600 -396.44212 -396.44212 5.1721361e-06 -4.3406178e-05 9.1841365e-05 -3.2918778e-05 -396.44212 0 1142700 -396.44212 -396.44212 1.8713398e-06 1.0483085e-06 2.8005779e-06 1.7651328e-06 -396.44212 0 1142800 -396.44212 -396.44212 -1.1707602e-08 -1.2156764e-08 -1.1809036e-08 -1.1157006e-08 -396.44212 0 1142880 -396.44212 -396.44212 -2.800932e-10 -1.627509e-10 1.3971869e-10 -8.1724739e-10 -396.44212 0 Loop time of 1.26632 on 1 procs for 803 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.440843808 -396.442116688 -396.442116688 Force two-norm initial, final = 0.542349 1.64331e-12 Force max component initial, final = 0.480758 7.13529e-13 Final line search alpha, max atom move = 1 7.13529e-13 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0742 | 1.0742 | 1.0742 | 0.0 | 84.83 Neigh | 0.051073 | 0.051073 | 0.051073 | 0.0 | 4.03 Comm | 0.070705 | 0.070705 | 0.070705 | 0.0 | 5.58 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.06 Other | | 0.06937 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 44 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 : 1142880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142880 -396.39202 -396.39202 62.826282 -298.31159 113.52373 373.26671 -396.39202 0 1142900 -396.39257 -396.39257 -20.075926 0.86801091 -56.721736 -4.3740532 -396.39257 0 1143000 -396.39263 -396.39263 -1.1806124 -4.0226513 3.9242304 -3.4434163 -396.39263 0 1143100 -396.39263 -396.39263 1.3752527 0.51156577 2.1211426 1.4930497 -396.39263 0 1143200 -396.39263 -396.39263 -0.27537135 -0.84648675 0.10294285 -0.082570154 -396.39263 0 1143300 -396.39263 -396.39263 -0.013415992 -0.0079381494 0.011635543 -0.043945371 -396.39263 0 1143400 -396.39263 -396.39263 0.012763611 0.007405204 0.023866199 0.0070194313 -396.39263 0 1143500 -396.39263 -396.39263 0.0035774447 0.0042647281 0.0042444696 0.0022231363 -396.39263 0 1143600 -396.39263 -396.39263 1.4792893e-05 1.4699562e-05 1.9714625e-05 9.9644919e-06 -396.39263 0 1143700 -396.39263 -396.39263 -6.6355676e-08 -1.1407022e-07 -1.3611465e-07 5.1117845e-08 -396.39263 0 1143800 -396.39263 -396.39263 1.4498378e-08 2.0985649e-08 3.5235886e-09 1.8985897e-08 -396.39263 0 1143801 -396.39263 -396.39263 -4.4000308e-09 1.2883498e-09 -1.4001497e-08 -4.8694529e-10 -396.39263 0 Loop time of 1.06108 on 1 procs for 921 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.392017586 -396.392629272 -396.392629272 Force two-norm initial, final = 0.436763 1.32211e-11 Force max component initial, final = 0.325977 1.22276e-11 Final line search alpha, max atom move = 1 1.22276e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90484 | 0.90484 | 0.90484 | 0.0 | 85.27 Neigh | 0.028891 | 0.028891 | 0.028891 | 0.0 | 2.72 Comm | 0.02619 | 0.02619 | 0.02619 | 0.0 | 2.47 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.08 Other | | 0.1001 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 62 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 : 1143801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143801 -396.35575 -396.35575 -11.614628 -291.23458 61.587487 194.80321 -396.35575 0 1143900 -396.35595 -396.35595 2.7244813 -0.43989872 5.3285603 3.2847824 -396.35595 0 1144000 -396.35595 -396.35595 1.0643141 2.770365 0.082661499 0.33991579 -396.35595 0 1144100 -396.35595 -396.35595 0.91047052 0.47990057 0.2986905 1.9528205 -396.35595 0 1144200 -396.35595 -396.35595 -0.010814258 -0.024929621 -0.020265891 0.012752737 -396.35595 0 1144300 -396.35595 -396.35595 0.0015965423 0.0021353904 0.0015529723 0.0011012643 -396.35595 0 1144400 -396.35595 -396.35595 -3.7753764e-07 3.5337605e-08 -3.672346e-07 -8.0071592e-07 -396.35595 0 1144500 -396.35595 -396.35595 -3.2826116e-08 -4.5078451e-08 -2.1468441e-08 -3.1931455e-08 -396.35595 0 1144536 -396.35595 -396.35595 -6.4734423e-09 -7.3625357e-09 -7.1151884e-09 -4.9426026e-09 -396.35595 0 Loop time of 0.947653 on 1 procs for 735 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.355754567 -396.355954467 -396.355954467 Force two-norm initial, final = 0.314034 1.11825e-11 Force max component initial, final = 0.254353 6.43127e-12 Final line search alpha, max atom move = 1 6.43127e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81959 | 0.81959 | 0.81959 | 0.0 | 86.49 Neigh | 0.019517 | 0.019517 | 0.019517 | 0.0 | 2.06 Comm | 0.043017 | 0.043017 | 0.043017 | 0.0 | 4.54 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.08 Other | | 0.06464 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144536 -396.33533 -396.33533 -40.224626 -168.323 6.9902314 40.658892 -396.33533 0 1144600 -396.33535 -396.33535 2.8259451 3.4190871 1.9283519 3.1303964 -396.33535 0 1144700 -396.33535 -396.33535 0.28974408 -0.31746129 0.77733797 0.40935557 -396.33535 0 1144800 -396.33535 -396.33535 0.084084615 0.18841769 0.014144589 0.049691568 -396.33535 0 1144900 -396.33535 -396.33535 0.81195888 -0.088987443 0.7290669 1.7957972 -396.33535 0 1145000 -396.33535 -396.33535 0.02444118 0.042107377 0.026013197 0.0052029647 -396.33535 0 1145074 -396.33535 -396.33535 0.00066035178 0.0015043138 0.0013184414 -0.00084169991 -396.33535 0 Loop time of 0.764289 on 1 procs for 538 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.3353258 -396.335353149 -396.335353149 Force two-norm initial, final = 0.15219 5.77809e-06 Force max component initial, final = 0.147007 1.3139e-06 Final line search alpha, max atom move = 1 1.3139e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65625 | 0.65625 | 0.65625 | 0.0 | 85.86 Neigh | 0.003463 | 0.003463 | 0.003463 | 0.0 | 0.45 Comm | 0.050431 | 0.050431 | 0.050431 | 0.0 | 6.60 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.07 Other | | 0.05351 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1145074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145074 -396.33309 -396.33309 -47.424098 -4.2035237 -45.941854 -92.126917 -396.33309 0 1145100 -396.33312 -396.33312 -1.8695832 -5.0019003 -1.4464162 0.83956675 -396.33312 0 1145200 -396.33313 -396.33313 -0.24508221 -1.0526381 -0.87876701 1.1961585 -396.33313 0 1145300 -396.33313 -396.33313 -1.2096901 -0.76244915 -1.7775074 -1.0891136 -396.33313 0 1145400 -396.33313 -396.33313 -0.9066274 -0.65610318 -1.1222156 -0.94156348 -396.33313 0 1145500 -396.33313 -396.33313 0.018260949 -0.0057275197 -0.004763385 0.065273751 -396.33313 0 1145600 -396.33313 -396.33313 6.2341474e-05 0.00031459232 0.00032201221 -0.00044958011 -396.33313 0 1145700 -396.33313 -396.33313 -9.2362469e-05 -8.9131482e-05 -8.5796919e-05 -0.00010215901 -396.33313 0 1145800 -396.33313 -396.33313 -6.0545548e-08 -2.3872415e-07 -1.3349329e-07 1.905808e-07 -396.33313 0 1145900 -396.33313 -396.33313 8.2857903e-10 -5.926178e-10 2.4407264e-09 6.376285e-10 -396.33313 0 1145910 -396.33313 -396.33313 3.4090955e-10 7.8549476e-11 -9.1339824e-10 1.8575774e-09 -396.33313 0 Loop time of 1.52675 on 1 procs for 836 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.333089877 -396.333127636 -396.333127636 Force two-norm initial, final = 0.0919315 2.19834e-12 Force max component initial, final = 0.0804581 1.62229e-12 Final line search alpha, max atom move = 1 1.62229e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.375 | 1.375 | 1.375 | 0.0 | 90.06 Neigh | 0.0031867 | 0.0031867 | 0.0031867 | 0.0 | 0.21 Comm | 0.061449 | 0.061449 | 0.061449 | 0.0 | 4.02 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.06 Other | | 0.08608 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145910 -396.34921 -396.34921 -56.882706 141.41087 -96.006594 -216.05239 -396.34921 0 1146000 -396.34942 -396.34942 1.4222912 -1.3696385 8.1461875 -2.5096754 -396.34942 0 1146100 -396.34942 -396.34942 0.18254127 -0.88025497 1.0533746 0.37450415 -396.34942 0 1146200 -396.34942 -396.34942 1.2458907 1.9292391 1.3667087 0.44172434 -396.34942 0 1146300 -396.34942 -396.34942 -0.0048026135 0.089443179 0.012135839 -0.11598686 -396.34942 0 1146400 -396.34942 -396.34942 0.00071071562 -0.00601552 0.0048785183 0.0032691485 -396.34942 0 1146500 -396.34942 -396.34942 -7.1020025e-06 -3.1377857e-06 -7.2332979e-06 -1.0934924e-05 -396.34942 0 1146600 -396.34942 -396.34942 5.5501947e-08 1.1639301e-07 5.4146741e-08 -4.0339145e-09 -396.34942 0 1146604 -396.34942 -396.34942 -7.6798817e-09 -7.9023545e-08 -1.0952371e-08 6.6936271e-08 -396.34942 0 Loop time of 1.28103 on 1 procs for 694 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 = -396.349207749 -396.349423404 -396.349423404 Force two-norm initial, final = 0.244972 1.08969e-10 Force max component initial, final = 0.188679 6.90009e-11 Final line search alpha, max atom move = 1 6.90009e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1091 | 1.1091 | 1.1091 | 0.0 | 86.58 Neigh | 0.037467 | 0.037467 | 0.037467 | 0.0 | 2.92 Comm | 0.034363 | 0.034363 | 0.034363 | 0.0 | 2.68 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.06 Other | | 0.09915 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 50 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 : 1146604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146604 -396.3823 -396.3823 -99.327679 190.37034 -140.97148 -347.3819 -396.3823 0 1146700 -396.3829 -396.3829 -2.9231973 2.550814 -10.747244 -0.57316187 -396.3829 0 1146800 -396.38291 -396.38291 0.1298252 -1.7592107 1.2283113 0.92037501 -396.38291 0 1146900 -396.38291 -396.38291 0.2429655 0.17784214 0.26524755 0.28580681 -396.38291 0 1147000 -396.38291 -396.38291 0.00022520686 0.0010452087 0.00070340665 -0.0010729948 -396.38291 0 1147100 -396.38291 -396.38291 2.9717267e-06 1.5519342e-05 -5.7294587e-05 5.0690425e-05 -396.38291 0 1147200 -396.38291 -396.38291 1.5279417e-07 4.9114547e-07 4.4269985e-08 -7.7032951e-08 -396.38291 0 1147300 -396.38291 -396.38291 -1.2025536e-08 -1.6614571e-08 -4.0386402e-09 -1.5423397e-08 -396.38291 0 1147356 -396.38291 -396.38291 -1.62443e-09 -3.8701628e-09 5.3947872e-11 -1.057075e-09 -396.38291 0 Loop time of 0.810734 on 1 procs for 752 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.382301832 -396.382905365 -396.382905365 Force two-norm initial, final = 0.375389 4.03357e-12 Force max component initial, final = 0.303351 3.37881e-12 Final line search alpha, max atom move = 1 3.37881e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69791 | 0.69791 | 0.69791 | 0.0 | 86.08 Neigh | 0.015407 | 0.015407 | 0.015407 | 0.0 | 1.90 Comm | 0.022874 | 0.022874 | 0.022874 | 0.0 | 2.82 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.10 Other | | 0.0736 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1147356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147356 -396.43135 -396.43135 -173.62159 138.64344 -178.10188 -481.40633 -396.43135 0 1147400 -396.43253 -396.43253 7.3039001 9.0741763 5.4696906 7.3678333 -396.43253 0 1147500 -396.43257 -396.43257 1.9907536 0.15814102 0.63343344 5.1806865 -396.43257 0 1147600 -396.43257 -396.43257 1.9406758 1.3361326 4.9879026 -0.50200768 -396.43257 0 1147700 -396.43257 -396.43257 1.1364228 1.4108803 -0.67728503 2.6756733 -396.43257 0 1147800 -396.43257 -396.43257 0.11206069 0.45831251 0.023512 -0.14564244 -396.43257 0 1147900 -396.43257 -396.43257 0.0001414043 0.00046670103 -0.00089346468 0.00085097655 -396.43257 0 1148000 -396.43257 -396.43257 7.5428603e-06 -1.2487057e-05 6.4873726e-05 -2.9758088e-05 -396.43257 0 1148100 -396.43257 -396.43257 4.1896719e-07 9.952383e-07 7.2624805e-07 -4.645848e-07 -396.43257 0 1148113 -396.43257 -396.43257 1.200129e-07 2.1563165e-07 -1.190348e-08 1.5631054e-07 -396.43257 0 Loop time of 1.2236 on 1 procs for 757 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 = -396.43134755 -396.432568863 -396.432568863 Force two-norm initial, final = 0.477681 5.05248e-10 Force max component initial, final = 0.420341 1.88223e-10 Final line search alpha, max atom move = 1 1.88223e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0103 | 1.0103 | 1.0103 | 0.0 | 82.57 Neigh | 0.044943 | 0.044943 | 0.044943 | 0.0 | 3.67 Comm | 0.039883 | 0.039883 | 0.039883 | 0.0 | 3.26 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.07 Other | | 0.1275 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148113 -396.49427 -396.49427 -195.4761 171.5781 -205.18118 -552.82521 -396.49427 0 1148200 -396.49593 -396.49593 -3.1198042 -3.3264471 -4.0512867 -1.981679 -396.49593 0 1148300 -396.49595 -396.49595 -0.98278188 -0.82808175 -1.8030662 -0.31719765 -396.49595 0 1148400 -396.49595 -396.49595 -0.4223935 -0.82031457 -0.078873288 -0.36799264 -396.49595 0 1148500 -396.49595 -396.49595 -0.4548648 -1.0967897 -0.13065335 -0.13715132 -396.49595 0 1148600 -396.49595 -396.49595 0.024495729 0.0027702112 0.13022681 -0.059509837 -396.49595 0 1148700 -396.49595 -396.49595 0.003739144 -0.0015619362 0.010993041 0.0017863273 -396.49595 0 1148800 -396.49595 -396.49595 -0.0026373721 -0.0015786993 0.0005313991 -0.0068648159 -396.49595 0 1148838 -396.49595 -396.49595 -0.0019172995 -0.0012877111 -0.0025819228 -0.0018822645 -396.49595 0 Loop time of 1.21526 on 1 procs for 725 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.49426792 -396.49594821 -396.49594821 Force two-norm initial, final = 0.552394 3.14924e-06 Force max component initial, final = 0.482609 2.25364e-06 Final line search alpha, max atom move = 1 2.25364e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9731 | 0.9731 | 0.9731 | 0.0 | 80.07 Neigh | 0.058921 | 0.058921 | 0.058921 | 0.0 | 4.85 Comm | 0.064611 | 0.064611 | 0.064611 | 0.0 | 5.32 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.07 Other | | 0.1176 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148838 -396.56539 -396.56539 -150.73009 263.82027 -234.24754 -481.76301 -396.56539 0 1148900 -396.56663 -396.56663 6.0789513 16.590023 3.1399102 -1.4930796 -396.56663 0 1149000 -396.56666 -396.56666 -3.9964609 -4.9240817 1.3623696 -8.4276706 -396.56666 0 1149100 -396.56666 -396.56666 0.63748934 0.035096059 0.63042256 1.2469494 -396.56666 0 1149200 -396.56666 -396.56666 0.19814448 0.03716353 0.14574264 0.41152727 -396.56666 0 1149300 -396.56666 -396.56666 0.004281742 0.0052698801 0.0047481434 0.0028272025 -396.56666 0 1149400 -396.56666 -396.56666 5.972219e-06 7.0388078e-06 1.4119426e-05 -3.2415771e-06 -396.56666 0 1149500 -396.56666 -396.56666 5.0227034e-08 5.9975177e-07 -2.3132662e-07 -2.1774405e-07 -396.56666 0 1149600 -396.56666 -396.56666 2.2855931e-07 1.9510114e-07 1.3662598e-07 3.5395082e-07 -396.56666 0 1149655 -396.56666 -396.56666 9.0124366e-09 1.2088377e-08 -4.1982261e-09 1.9147159e-08 -396.56666 0 Loop time of 1.35782 on 1 procs for 817 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.565386454 -396.566663256 -396.566663256 Force two-norm initial, final = 0.5348 2.37964e-11 Force max component initial, final = 0.420482 1.67133e-11 Final line search alpha, max atom move = 1 1.67133e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1977 | 1.1977 | 1.1977 | 0.0 | 88.20 Neigh | 0.018567 | 0.018567 | 0.018567 | 0.0 | 1.37 Comm | 0.025363 | 0.025363 | 0.025363 | 0.0 | 1.87 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.02 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.07 Other | | 0.115 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1149655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149655 -396.63148 -396.63148 21.0746 462.40103 -245.97528 -153.20195 -396.63148 0 1149700 -396.63171 -396.63171 -0.075918101 -8.3939383 3.4484349 4.7177491 -396.63171 0 1149800 -396.63171 -396.63171 0.043746493 0.50036608 1.4376539 -1.8067805 -396.63171 0 1149900 -396.63172 -396.63172 0.024204371 0.19618024 -1.3689941 1.245427 -396.63172 0 1150000 -396.63172 -396.63172 -0.089361633 0.30729849 -0.4070354 -0.16834798 -396.63172 0 1150100 -396.63172 -396.63172 0.0056570495 -0.011665654 -0.061910995 0.090547797 -396.63172 0 1150157 -396.63172 -396.63172 -0.00010152304 0.00021645012 -0.0004020762 -0.00011894302 -396.63172 0 Loop time of 0.87694 on 1 procs for 502 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 = -396.631484187 -396.631716179 -396.631716179 Force two-norm initial, final = 0.477946 9.45765e-07 Force max component initial, final = 0.403521 3.50959e-07 Final line search alpha, max atom move = 1 3.50959e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77838 | 0.77838 | 0.77838 | 0.0 | 88.76 Neigh | 0.019109 | 0.019109 | 0.019109 | 0.0 | 2.18 Comm | 0.01602 | 0.01602 | 0.01602 | 0.0 | 1.83 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.07 Other | | 0.06272 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150157 -396.67931 -396.67931 135.33843 577.03057 -235.28714 64.271863 -396.67931 0 1150200 -396.67947 -396.67947 -0.31600637 0.010875209 -2.0081175 1.0492232 -396.67947 0 1150300 -396.67947 -396.67947 -0.0061077666 -0.13795068 0.13530886 -0.015681486 -396.67947 0 1150400 -396.67947 -396.67947 -0.0048681117 -0.0027239489 -0.0063559851 -0.005524401 -396.67947 0 1150500 -396.67947 -396.67947 6.3177986e-07 -2.2616843e-05 1.3511145e-05 1.1001038e-05 -396.67947 0 1150600 -396.67947 -396.67947 5.3199583e-09 -2.0227063e-09 1.6862666e-08 1.1199153e-09 -396.67947 0 1150622 -396.67947 -396.67947 6.1277247e-09 2.2285175e-09 1.5066601e-08 1.0880558e-09 -396.67947 0 Loop time of 0.483606 on 1 procs for 465 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 = -396.679307803 -396.67947047 -396.67947047 Force two-norm initial, final = 0.547319 1.4229e-11 Force max component initial, final = 0.503556 1.31528e-11 Final line search alpha, max atom move = 1 1.31528e-11 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40747 | 0.40747 | 0.40747 | 0.0 | 84.26 Neigh | 0.0065825 | 0.0065825 | 0.0065825 | 0.0 | 1.36 Comm | 0.013494 | 0.013494 | 0.013494 | 0.0 | 2.79 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.10 Other | | 0.05545 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150622 -396.70562 -396.70562 157.5717 569.13911 -234.08749 137.66347 -396.70562 0 1150700 -396.70584 -396.70584 -1.0615074 -0.58180858 2.1889657 -4.7916792 -396.70584 0 1150800 -396.70584 -396.70584 0.53210238 0.32874965 0.86535764 0.40219984 -396.70584 0 1150900 -396.70584 -396.70584 0.050384946 0.11014172 0.0056588319 0.035354291 -396.70584 0 1150955 -396.70584 -396.70584 -0.07593228 -0.05900289 -0.11022567 -0.058568282 -396.70584 0 Loop time of 0.445058 on 1 procs for 333 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.705616116 -396.705841246 -396.705841246 Force two-norm initial, final = 0.551619 0.000139568 Force max component initial, final = 0.496718 9.62367e-05 Final line search alpha, max atom move = 1 9.62367e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39448 | 0.39448 | 0.39448 | 0.0 | 88.64 Neigh | 0.0093927 | 0.0093927 | 0.0093927 | 0.0 | 2.11 Comm | 0.0098598 | 0.0098598 | 0.0098598 | 0.0 | 2.22 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.07 Other | | 0.03096 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1150955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150955 -396.71028 -396.71028 128.01475 474.19182 -256.35465 166.20707 -396.71028 0 1151000 -396.7105 -396.7105 0.38076281 1.2304012 1.2637499 -1.3518627 -396.7105 0 1151100 -396.71051 -396.71051 -1.2702893 -1.2830042 -1.6515027 -0.87636111 -396.71051 0 1151200 -396.71051 -396.71051 0.012926979 -0.37688043 0.052989365 0.362672 -396.71051 0 1151300 -396.71051 -396.71051 0.0030736083 0.0026499319 0.0045042211 0.0020666721 -396.71051 0 1151400 -396.71051 -396.71051 -2.7788239e-05 -3.8382096e-05 -1.6932714e-05 -2.8049908e-05 -396.71051 0 1151446 -396.71051 -396.71051 2.5481891e-07 4.8296667e-06 -2.8238695e-06 -1.2413405e-06 -396.71051 0 Loop time of 0.656992 on 1 procs for 491 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.710275122 -396.710507613 -396.710507613 Force two-norm initial, final = 0.493773 5.02298e-09 Force max component initial, final = 0.413903 4.21484e-09 Final line search alpha, max atom move = 1 4.21484e-09 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56738 | 0.56738 | 0.56738 | 0.0 | 86.36 Neigh | 0.025615 | 0.025615 | 0.025615 | 0.0 | 3.90 Comm | 0.014811 | 0.014811 | 0.014811 | 0.0 | 2.25 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.08 Other | | 0.04852 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1151446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151446 -396.69336 -396.69336 90.525975 339.33875 -278.13439 210.37357 -396.69336 0 1151500 -396.69363 -396.69363 -9.6250309 -26.910095 10.8305 -12.795497 -396.69363 0 1151600 -396.69364 -396.69364 -1.175067 -3.0878236 -3.2105615 2.7731841 -396.69364 0 1151700 -396.69364 -396.69364 -0.66870221 -0.21878856 -0.76297511 -1.024343 -396.69364 0 1151800 -396.69364 -396.69364 -1.8061463 -2.2622288 -1.7320457 -1.4241645 -396.69364 0 1151900 -396.69364 -396.69364 0.0025735151 0.002942563 0.0019500923 0.0028278901 -396.69364 0 1152000 -396.69364 -396.69364 1.3320473e-06 -3.6625623e-06 3.2078456e-06 4.4508585e-06 -396.69364 0 1152100 -396.69364 -396.69364 1.0239149e-08 7.357909e-10 -2.7684504e-09 3.2750107e-08 -396.69364 0 1152200 -396.69364 -396.69364 -1.2486935e-08 -5.7341197e-09 -1.9678727e-08 -1.2047957e-08 -396.69364 0 1152240 -396.69364 -396.69364 -8.9382912e-09 1.078624e-08 -2.0623388e-08 -1.6977725e-08 -396.69364 0 Loop time of 1.26882 on 1 procs for 794 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.693360692 -396.69364272 -396.69364272 Force two-norm initial, final = 0.426995 2.52795e-11 Force max component initial, final = 0.296228 1.80093e-11 Final line search alpha, max atom move = 1 1.80093e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0289 | 1.0289 | 1.0289 | 0.0 | 81.09 Neigh | 0.033812 | 0.033812 | 0.033812 | 0.0 | 2.66 Comm | 0.026472 | 0.026472 | 0.026472 | 0.0 | 2.09 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.07 Other | | 0.1785 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 68 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 : 1152240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152240 -396.65486 -396.65486 77.928727 209.06783 -260.803 285.52135 -396.65486 0 1152300 -396.65527 -396.65527 -0.18224036 1.202086 -0.68416803 -1.0646391 -396.65527 0 1152400 -396.65528 -396.65528 0.57506408 1.3681119 0.22294542 0.13413489 -396.65528 0 1152500 -396.65528 -396.65528 0.04980109 0.1087555 -0.0080680921 0.048715866 -396.65528 0 1152600 -396.65528 -396.65528 0.0031557828 0.0027334453 0.001675251 0.005058652 -396.65528 0 1152700 -396.65528 -396.65528 -2.5069652e-06 -0.00021345948 0.00048922174 -0.00028328315 -396.65528 0 1152800 -396.65528 -396.65528 -2.089463e-07 -1.8805853e-07 -2.0684961e-07 -2.3193076e-07 -396.65528 0 1152900 -396.65528 -396.65528 6.2733346e-08 9.3692361e-08 3.8711149e-08 5.579653e-08 -396.65528 0 1152918 -396.65528 -396.65528 3.5012104e-09 8.4296329e-09 3.3647719e-10 1.7375213e-09 -396.65528 0 Loop time of 1.09929 on 1 procs for 678 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.654861102 -396.6552758 -396.6552758 Force two-norm initial, final = 0.388272 1.04742e-11 Force max component initial, final = 0.249271 7.35914e-12 Final line search alpha, max atom move = 1 7.35914e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97442 | 0.97442 | 0.97442 | 0.0 | 88.64 Neigh | 0.014854 | 0.014854 | 0.014854 | 0.0 | 1.35 Comm | 0.02008 | 0.02008 | 0.02008 | 0.0 | 1.83 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.07 Other | | 0.08905 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1152918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152918 -396.59458 -396.59458 65.361313 72.677564 -222.19369 345.60006 -396.59458 0 1153000 -396.59507 -396.59507 -2.788119 -10.167065 -4.0419501 5.8446584 -396.59507 0 1153100 -396.59508 -396.59508 1.2326372 1.8852652 2.1589685 -0.34632214 -396.59508 0 1153200 -396.59508 -396.59508 1.974785 3.914745 1.0792323 0.93037753 -396.59508 0 1153300 -396.59508 -396.59508 -0.067200315 -0.37375803 0.095454031 0.076703054 -396.59508 0 1153400 -396.59508 -396.59508 0.25849679 0.17587537 0.35527328 0.24434172 -396.59508 0 1153500 -396.59508 -396.59508 -0.042445179 -0.049290765 0.00089663624 -0.078941407 -396.59508 0 1153600 -396.59508 -396.59508 -0.0025667572 0.0083171679 -0.021574556 0.0055571166 -396.59508 0 1153700 -396.59508 -396.59508 4.5116993e-06 6.9233332e-05 -6.2357105e-05 6.6588715e-06 -396.59508 0 1153704 -396.59508 -396.59508 2.4116362e-06 -4.6267083e-05 -2.2377041e-05 7.5879032e-05 -396.59508 0 Loop time of 0.821824 on 1 procs for 786 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 = -396.594578031 -396.595083899 -396.595083899 Force two-norm initial, final = 0.371111 8.21947e-08 Force max component initial, final = 0.301749 6.6243e-08 Final line search alpha, max atom move = 1 6.6243e-08 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68064 | 0.68064 | 0.68064 | 0.0 | 82.82 Neigh | 0.040642 | 0.040642 | 0.040642 | 0.0 | 4.95 Comm | 0.025293 | 0.025293 | 0.025293 | 0.0 | 3.08 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.10 Other | | 0.07428 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153704 -396.51209 -396.51209 42.338979 -76.940487 -177.35382 381.31124 -396.51209 0 1153800 -396.51266 -396.51266 0.92049152 0.40950136 -0.38993727 2.7419104 -396.51266 0 1153900 -396.51266 -396.51266 0.073838165 0.10170613 0.23049095 -0.11068259 -396.51266 0 1154000 -396.51266 -396.51266 0.0093693448 -0.064496605 -0.0256942 0.11829884 -396.51266 0 1154100 -396.51266 -396.51266 -0.0045548615 -0.00529568 -0.0050494626 -0.003319442 -396.51266 0 1154200 -396.51266 -396.51266 -2.461744e-07 -1.8072861e-06 1.2524789e-06 -1.8371603e-07 -396.51266 0 1154300 -396.51266 -396.51266 7.1304529e-09 9.5798563e-09 -5.9674031e-09 1.7778905e-08 -396.51266 0 1154353 -396.51266 -396.51266 -3.9065777e-09 -1.9170692e-09 -6.7571163e-10 -9.1269523e-09 -396.51266 0 Loop time of 0.804632 on 1 procs for 649 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.512089425 -396.512655893 -396.512655893 Force two-norm initial, final = 0.381763 8.29457e-12 Force max component initial, final = 0.332953 7.9682e-12 Final line search alpha, max atom move = 1 7.9682e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66755 | 0.66755 | 0.66755 | 0.0 | 82.96 Neigh | 0.038551 | 0.038551 | 0.038551 | 0.0 | 4.79 Comm | 0.036364 | 0.036364 | 0.036364 | 0.0 | 4.52 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.09 Other | | 0.06133 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154353 -396.40828 -396.40828 41.598072 -206.15164 -126.98066 457.92651 -396.40828 0 1154400 -396.40915 -396.40915 -13.083904 0.54401462 -4.8057397 -34.989987 -396.40915 0 1154500 -396.4092 -396.4092 -1.115315 -1.0229946 -2.6166981 0.29374783 -396.4092 0 1154600 -396.4092 -396.4092 0.35679245 0.30274956 0.58281153 0.18481624 -396.4092 0 1154700 -396.4092 -396.4092 0.0021159169 0.0060095621 -0.010351948 0.010690137 -396.4092 0 1154800 -396.4092 -396.4092 -2.4791294e-07 -3.6059984e-05 -1.4134861e-05 4.9451106e-05 -396.4092 0 1154900 -396.4092 -396.4092 2.1199482e-08 3.8755389e-08 2.2931895e-08 1.9111605e-09 -396.4092 0 1155000 -396.4092 -396.4092 2.7325005e-08 2.0224035e-08 3.3028348e-08 2.8722632e-08 -396.4092 0 1155077 -396.4092 -396.4092 -9.6352736e-11 4.7667203e-10 8.197982e-10 -1.5855284e-09 -396.4092 0 Loop time of 1.30301 on 1 procs for 724 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 = -396.40828298 -396.409196666 -396.409196666 Force two-norm initial, final = 0.464506 2.71966e-12 Force max component initial, final = 0.399872 1.38425e-12 Final line search alpha, max atom move = 1 1.38425e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.107 | 1.107 | 1.107 | 0.0 | 84.96 Neigh | 0.075274 | 0.075274 | 0.075274 | 0.0 | 5.78 Comm | 0.023251 | 0.023251 | 0.023251 | 0.0 | 1.78 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.06 Other | | 0.09651 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155077 -396.28837 -396.28837 85.402499 -292.43718 -74.158962 622.80364 -396.28837 0 1155100 -396.2903 -396.2903 17.862438 38.313043 -10.621666 25.895937 -396.2903 0 1155200 -396.29049 -396.29049 2.9590523 2.2136798 3.6418272 3.02165 -396.29049 0 1155300 -396.2905 -396.2905 -1.7537902 -1.3694863 -1.3489856 -2.5428988 -396.2905 0 1155400 -396.2905 -396.2905 -0.3531961 0.13423082 -0.45925623 -0.73456289 -396.2905 0 1155500 -396.2905 -396.2905 -0.033553851 -0.015609332 -0.44893531 0.36388309 -396.2905 0 1155600 -396.2905 -396.2905 -0.2046803 -0.24203187 -0.20502717 -0.16698186 -396.2905 0 1155700 -396.2905 -396.2905 0.051126961 0.083784175 -0.021433639 0.091030349 -396.2905 0 1155800 -396.2905 -396.2905 0.00044853812 -0.0033080194 -0.0042073109 0.0088609447 -396.2905 0 1155900 -396.2905 -396.2905 -8.8460432e-08 -1.0033575e-05 -1.7567136e-05 2.733533e-05 -396.2905 0 1156000 -396.2905 -396.2905 2.9293292e-08 -1.1690549e-08 7.3869008e-08 2.5701416e-08 -396.2905 0 1156100 -396.2905 -396.2905 8.1021215e-10 -6.6012769e-10 1.2740695e-10 2.9633572e-09 -396.2905 0 1156145 -396.2905 -396.2905 1.3893337e-10 1.8118118e-09 -1.8716281e-09 4.7661641e-10 -396.2905 0 Loop time of 1.20693 on 1 procs for 1068 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 = -396.288373989 -396.290495655 -396.290495655 Force two-norm initial, final = 0.625373 2.85906e-12 Force max component initial, final = 0.543876 1.63459e-12 Final line search alpha, max atom move = 1 1.63459e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0283 | 1.0283 | 1.0283 | 0.0 | 85.20 Neigh | 0.024267 | 0.024267 | 0.024267 | 0.0 | 2.01 Comm | 0.031862 | 0.031862 | 0.031862 | 0.0 | 2.64 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.09 Other | | 0.1211 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156145 -396.16253 -396.16253 104.0595 -366.77541 -39.262477 718.21638 -396.16253 0 1156200 -396.16562 -396.16562 -5.0144925 -3.5671472 -2.3689361 -9.1073943 -396.16562 0 1156300 -396.1657 -396.1657 5.8213146 7.1033281 7.3130481 3.0475676 -396.1657 0 1156400 -396.1657 -396.1657 -1.5098663 -3.1739215 0.12607961 -1.481757 -396.1657 0 1156500 -396.1657 -396.1657 -0.52545139 -1.1528019 -1.2254183 0.80186601 -396.1657 0 1156600 -396.1657 -396.1657 -0.049677963 -0.029106406 -0.091102843 -0.028824639 -396.1657 0 1156700 -396.1657 -396.1657 -0.00026077517 -0.0016754268 0.00013975783 0.00075334349 -396.1657 0 1156800 -396.1657 -396.1657 -0.0006814786 -0.0004377818 -0.00098040166 -0.00062625234 -396.1657 0 1156900 -396.1657 -396.1657 -3.2234929e-07 -2.0800913e-07 -3.2570283e-07 -4.3333591e-07 -396.1657 0 1157000 -396.1657 -396.1657 9.4880319e-09 1.5673112e-08 4.4574829e-09 8.3335009e-09 -396.1657 0 1157001 -396.1657 -396.1657 -9.0323932e-09 5.7971178e-09 -1.532242e-08 -1.7571878e-08 -396.1657 0 Loop time of 1.47856 on 1 procs for 856 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.162526852 -396.165697874 -396.165697874 Force two-norm initial, final = 0.732385 2.33756e-11 Force max component initial, final = 0.627271 1.53434e-11 Final line search alpha, max atom move = 1 1.53434e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2272 | 1.2272 | 1.2272 | 0.0 | 83.00 Neigh | 0.043739 | 0.043739 | 0.043739 | 0.0 | 2.96 Comm | 0.043362 | 0.043362 | 0.043362 | 0.0 | 2.93 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.06 Other | | 0.1631 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157001 -396.21734 -396.21734 -16.174599 -32.247846 233.62349 -249.89944 -396.21734 0 1157100 -396.21773 -396.21773 -1.4784313 2.4707135 -5.5046347 -1.4013727 -396.21773 0 1157200 -396.21773 -396.21773 -0.55404439 -0.40204363 -1.447913 0.18782346 -396.21773 0 1157300 -396.21773 -396.21773 -0.14681012 0.067891899 0.053198988 -0.56152125 -396.21773 0 1157400 -396.21773 -396.21773 -0.0055053959 -0.025511993 0.022293669 -0.013297864 -396.21773 0 1157478 -396.21773 -396.21773 0.0036317223 0.0028007872 0.0027116737 0.0053827061 -396.21773 0 Loop time of 0.794214 on 1 procs for 477 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 = -396.217340458 -396.217732064 -396.217732064 Force two-norm initial, final = 0.307878 5.81713e-06 Force max component initial, final = 0.21829 4.70232e-06 Final line search alpha, max atom move = 1 4.70232e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68322 | 0.68322 | 0.68322 | 0.0 | 86.02 Neigh | 0.012643 | 0.012643 | 0.012643 | 0.0 | 1.59 Comm | 0.0139 | 0.0139 | 0.0139 | 0.0 | 1.75 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.07 Other | | 0.0838 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1157478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157478 -396.09576 -396.09576 97.936334 -387.6297 23.947929 657.49077 -396.09576 0 1157500 -396.09826 -396.09826 18.752513 16.094883 15.69477 24.467885 -396.09826 0 1157600 -396.09852 -396.09852 -0.53871774 -0.39840183 -0.0020966967 -1.2156547 -396.09852 0 1157700 -396.09852 -396.09852 1.1119738 -0.10100939 2.137278 1.2996528 -396.09852 0 1157800 -396.09852 -396.09852 0.21483213 0.20042895 0.46239545 -0.018328023 -396.09852 0 1157900 -396.09852 -396.09852 -0.00081798791 0.0062849849 -0.0056063521 -0.0031325965 -396.09852 0 1158000 -396.09852 -396.09852 0.00047175568 0.00024548971 0.00013267435 0.001037103 -396.09852 0 1158100 -396.09852 -396.09852 2.596524e-05 4.3834612e-05 2.9699777e-05 4.3613325e-06 -396.09852 0 1158185 -396.09852 -396.09852 -4.3645521e-08 -1.1343947e-06 -1.0196532e-06 2.0231113e-06 -396.09852 0 Loop time of 0.706482 on 1 procs for 707 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.095763283 -396.098517902 -396.098517902 Force two-norm initial, final = 0.692626 2.23733e-09 Force max component initial, final = 0.574304 1.7668e-09 Final line search alpha, max atom move = 1 1.7668e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58467 | 0.58467 | 0.58467 | 0.0 | 82.76 Neigh | 0.011872 | 0.011872 | 0.011872 | 0.0 | 1.68 Comm | 0.018572 | 0.018572 | 0.018572 | 0.0 | 2.63 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.09 Other | | 0.09057 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 1158185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158185 -395.98019 -395.98019 111.03153 -334.89899 59.277842 608.71573 -395.98019 0 1158200 -395.98239 -395.98239 21.643626 272.72313 -101.09709 -106.69517 -395.98239 0 1158300 -395.9827 -395.9827 -1.2295181 -1.7553745 -6.5957407 4.6625609 -395.9827 0 1158400 -395.9827 -395.9827 -0.50365193 -1.3383196 -0.018355247 -0.15428096 -395.9827 0 1158500 -395.9827 -395.9827 -0.47925377 0.032956971 -1.0920279 -0.37869043 -395.9827 0 1158600 -395.9827 -395.9827 -1.2531663 -1.0312454 -1.7110988 -1.0171546 -395.9827 0 1158700 -395.9827 -395.9827 -0.0020751848 -0.0019489448 0.0041335087 -0.0084101183 -395.9827 0 1158800 -395.9827 -395.9827 -0.00050254607 -0.0009211207 0.00026221475 -0.00084873225 -395.9827 0 1158900 -395.9827 -395.9827 1.7810651e-05 -2.0324922e-05 4.3193851e-05 3.0563024e-05 -395.9827 0 1158963 -395.9827 -395.9827 -3.1887885e-08 -2.7831397e-08 -2.6555124e-08 -4.1277135e-08 -395.9827 0 Loop time of 1.37929 on 1 procs for 778 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.980191825 -395.982699349 -395.982699349 Force two-norm initial, final = 0.634464 5.8167e-11 Force max component initial, final = 0.531775 3.60547e-11 Final line search alpha, max atom move = 1 3.60547e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2105 | 1.2105 | 1.2105 | 0.0 | 87.76 Neigh | 0.024468 | 0.024468 | 0.024468 | 0.0 | 1.77 Comm | 0.022894 | 0.022894 | 0.022894 | 0.0 | 1.66 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.06 Other | | 0.1204 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158963 -395.87463 -395.87463 140.92399 -240.58219 94.374616 568.97955 -395.87463 0 1159000 -395.87679 -395.87679 31.318327 -22.857904 66.757286 50.0556 -395.87679 0 1159100 -395.87686 -395.87686 -8.9297717 -7.2303464 -11.834288 -7.7246808 -395.87686 0 1159200 -395.87686 -395.87686 0.40521055 0.14088013 0.64784615 0.42690539 -395.87686 0 1159300 -395.87686 -395.87686 0.092229468 0.087156237 0.5264381 -0.33690593 -395.87686 0 1159400 -395.87686 -395.87686 -0.13797243 -0.1932714 -0.10083197 -0.11981392 -395.87686 0 1159500 -395.87686 -395.87686 0.00025274613 0.0043746507 -0.004866317 0.0012499046 -395.87686 0 1159600 -395.87686 -395.87686 4.8376125e-05 -3.512412e-05 0.00036472157 -0.00018446907 -395.87686 0 1159700 -395.87686 -395.87686 7.123121e-08 2.8183046e-06 -2.5567481e-06 -4.7862842e-08 -395.87686 0 1159730 -395.87686 -395.87686 1.2476185e-06 2.331016e-07 2.5728072e-06 9.3694675e-07 -395.87686 0 Loop time of 1.56251 on 1 procs for 767 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.874630146 -395.876864709 -395.876864709 Force two-norm initial, final = 0.570263 2.43225e-09 Force max component initial, final = 0.497143 2.24822e-09 Final line search alpha, max atom move = 1 2.24822e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3097 | 1.3097 | 1.3097 | 0.0 | 83.82 Neigh | 0.054605 | 0.054605 | 0.054605 | 0.0 | 3.49 Comm | 0.026165 | 0.026165 | 0.026165 | 0.0 | 1.67 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.06 Other | | 0.1709 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159730 -395.78522 -395.78522 148.75796 -182.66756 113.6768 515.26465 -395.78522 0 1159800 -395.78698 -395.78698 2.1160328 73.117044 -3.0258944 -63.743052 -395.78698 0 1159900 -395.787 -395.787 0.19908204 -0.30301529 0.70669403 0.19356739 -395.787 0 1160000 -395.787 -395.787 -0.05157559 -0.33394477 0.21148437 -0.032266366 -395.787 0 1160100 -395.787 -395.787 0.006329263 0.090462599 -0.026568079 -0.044906731 -395.787 0 1160200 -395.787 -395.787 -0.0012640904 -0.0011923894 -0.00048917173 -0.00211071 -395.787 0 1160300 -395.787 -395.787 -6.9349568e-07 -2.5959592e-07 -6.3036226e-06 4.4827315e-06 -395.787 0 1160400 -395.787 -395.787 -1.6830877e-07 -9.0403085e-08 7.5314903e-08 -4.8983812e-07 -395.787 0 1160500 -395.787 -395.787 -9.5965351e-08 -2.8922105e-08 -3.9989045e-08 -2.189849e-07 -395.787 0 1160593 -395.787 -395.787 5.8019311e-10 7.873534e-10 8.8090381e-10 7.2322132e-11 -395.787 0 Loop time of 1.34968 on 1 procs for 863 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 = -395.785215069 -395.787003074 -395.787003074 Force two-norm initial, final = 0.508253 2.7635e-12 Force max component initial, final = 0.4503 7.78041e-13 Final line search alpha, max atom move = 1 7.78041e-13 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1663 | 1.1663 | 1.1663 | 0.0 | 86.41 Neigh | 0.040012 | 0.040012 | 0.040012 | 0.0 | 2.96 Comm | 0.030306 | 0.030306 | 0.030306 | 0.0 | 2.25 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.08 Other | | 0.1118 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160593 -395.71534 -395.71534 90.78345 -248.59931 105.11576 415.8339 -395.71534 0 1160600 -395.71607 -395.71607 -14.024513 -29.98373 -27.086191 14.996384 -395.71607 0 1160700 -395.71643 -395.71643 -2.9281362 -0.81695321 -0.39194318 -7.5755123 -395.71643 0 1160800 -395.71643 -395.71643 0.28804629 0.29903272 0.082132447 0.48297371 -395.71643 0 1160900 -395.71643 -395.71643 0.014869597 0.027073402 0.010908428 0.0066269602 -395.71643 0 1161000 -395.71643 -395.71643 -4.4052803e-05 -4.0568322e-05 -4.8337915e-05 -4.3252171e-05 -395.71643 0 1161100 -395.71643 -395.71643 -7.147003e-09 -1.8191074e-08 -5.4333816e-09 2.1834466e-09 -395.71643 0 1161169 -395.71643 -395.71643 2.4336802e-09 -7.4959178e-09 3.4130489e-10 1.4455653e-08 -395.71643 0 Loop time of 1.06148 on 1 procs for 576 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.715342427 -395.716430455 -395.716430455 Force two-norm initial, final = 0.445784 1.50306e-11 Force max component initial, final = 0.363484 1.26349e-11 Final line search alpha, max atom move = 1 1.26349e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83042 | 0.83042 | 0.83042 | 0.0 | 78.23 Neigh | 0.043591 | 0.043591 | 0.043591 | 0.0 | 4.11 Comm | 0.04348 | 0.04348 | 0.04348 | 0.0 | 4.10 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.06 Other | | 0.1432 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161169 -395.66537 -395.66537 21.224719 -313.19021 76.143591 300.72078 -395.66537 0 1161200 -395.66584 -395.66584 15.689476 -0.78428441 27.219658 20.633054 -395.66584 0 1161300 -395.66586 -395.66586 4.3743422 6.6912867 5.1205073 1.3112326 -395.66586 0 1161400 -395.66587 -395.66587 1.9878555 9.9710555 -1.5829449 -2.4245441 -395.66587 0 1161500 -395.66587 -395.66587 2.2002472 2.9297519 0.40359778 3.2673918 -395.66587 0 1161600 -395.66587 -395.66587 0.064320205 0.0028533414 0.21566293 -0.025555657 -395.66587 0 1161700 -395.66587 -395.66587 0.024895017 0.021223948 0.026751088 0.026710014 -395.66587 0 1161800 -395.66587 -395.66587 3.7608092e-05 -5.6668399e-06 -0.00079246731 0.00091095842 -395.66587 0 1161900 -395.66587 -395.66587 -1.3135246e-06 -1.6184702e-06 -1.0264228e-06 -1.2956808e-06 -395.66587 0 1161912 -395.66587 -395.66587 -1.2686531e-07 1.1459973e-05 -1.1566608e-05 -2.7396167e-07 -395.66587 0 Loop time of 1.30159 on 1 procs for 743 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.665373675 -395.665874027 -395.665874027 Force two-norm initial, final = 0.390578 1.47725e-08 Force max component initial, final = 0.273806 1.0112e-08 Final line search alpha, max atom move = 1 1.0112e-08 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1699 | 1.1699 | 1.1699 | 0.0 | 89.88 Neigh | 0.015821 | 0.015821 | 0.015821 | 0.0 | 1.22 Comm | 0.021283 | 0.021283 | 0.021283 | 0.0 | 1.64 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.06 Other | | 0.09366 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1161912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161912 -395.63689 -395.63689 21.487353 -200.66572 47.962106 217.16567 -395.63689 0 1162000 -395.6371 -395.6371 -3.2883601 3.6146052 -7.9730803 -5.5066051 -395.6371 0 1162100 -395.6371 -395.6371 -0.33314827 -2.7657451 0.63417337 1.1321269 -395.6371 0 1162200 -395.6371 -395.6371 0.51656571 0.72840508 0.63863918 0.18265285 -395.6371 0 1162300 -395.6371 -395.6371 0.074769718 0.089515187 0.081285546 0.053508422 -395.6371 0 1162400 -395.6371 -395.6371 5.4461035e-05 -0.0020335607 0.0010921148 0.001104829 -395.6371 0 1162500 -395.6371 -395.6371 2.5224289e-08 4.029955e-07 -4.5546692e-07 1.2814429e-07 -395.6371 0 1162600 -395.6371 -395.6371 1.4332324e-09 9.4375237e-10 6.5901129e-10 2.6969336e-09 -395.6371 0 1162638 -395.6371 -395.6371 1.424563e-10 -4.1964791e-09 -9.9093934e-10 5.6147873e-09 -395.6371 0 Loop time of 1.51747 on 1 procs for 726 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.636893465 -395.637097707 -395.637097707 Force two-norm initial, final = 0.26426 6.33305e-12 Force max component initial, final = 0.189873 4.90878e-12 Final line search alpha, max atom move = 1 4.90878e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2358 | 1.2358 | 1.2358 | 0.0 | 81.44 Neigh | 0.029402 | 0.029402 | 0.029402 | 0.0 | 1.94 Comm | 0.051483 | 0.051483 | 0.051483 | 0.0 | 3.39 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.05 Other | | 0.1999 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162638 -395.63215 -395.63215 50.277592 -4.5554747 21.400895 133.98735 -395.63215 0 1162700 -395.6322 -395.6322 2.7450352 7.0078625 4.7706178 -3.5433747 -395.6322 0 1162800 -395.6322 -395.6322 -1.9692019 -0.9822949 -3.9774555 -0.94785522 -395.6322 0 1162900 -395.6322 -395.6322 -0.25919362 0.37140921 -0.91349552 -0.23549456 -395.6322 0 1163000 -395.6322 -395.6322 -0.031075768 0.038506958 -0.042739232 -0.088995028 -395.6322 0 1163100 -395.6322 -395.6322 -0.045770201 -0.050539876 -0.022865997 -0.06390473 -395.6322 0 1163200 -395.6322 -395.6322 -0.0002052335 -0.00032690539 3.8074762e-06 -0.00029260258 -395.6322 0 1163300 -395.6322 -395.6322 -2.2838267e-05 -1.5958301e-05 0.00010095408 -0.00015351058 -395.6322 0 1163400 -395.6322 -395.6322 -6.5417727e-08 -5.7021258e-08 -8.0385143e-08 -5.8846779e-08 -395.6322 0 1163500 -395.6322 -395.6322 1.0450718e-08 1.1434911e-08 1.2574564e-08 7.3426774e-09 -395.6322 0 1163587 -395.6322 -395.6322 3.3918363e-09 1.570128e-09 5.465714e-09 3.139667e-09 -395.6322 0 Loop time of 1.29885 on 1 procs for 949 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 = -395.632149851 -395.632201359 -395.632201359 Force two-norm initial, final = 0.11963 6.20457e-12 Force max component initial, final = 0.117156 4.7794e-12 Final line search alpha, max atom move = 1 4.7794e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1542 | 1.1542 | 1.1542 | 0.0 | 88.87 Neigh | 0.0067921 | 0.0067921 | 0.0067921 | 0.0 | 0.52 Comm | 0.041625 | 0.041625 | 0.041625 | 0.0 | 3.20 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.07 Other | | 0.09503 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1163587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163587 -395.65162 -395.65162 65.301967 181.45317 -8.5327806 22.985507 -395.65162 0 1163600 -395.65165 -395.65165 -2.3345935 -1.1051029 -5.4358589 -0.46281881 -395.65165 0 1163700 -395.65166 -395.65166 0.054383574 -0.051865953 0.062044857 0.15297182 -395.65166 0 1163800 -395.65166 -395.65166 -0.00036589794 0.0011264952 0.0022850079 -0.0045091969 -395.65166 0 1163900 -395.65166 -395.65166 8.0298709e-07 -3.3099077e-05 4.900135e-05 -1.3493312e-05 -395.65166 0 1164000 -395.65166 -395.65166 6.1510253e-08 -2.3560716e-06 1.8365462e-06 7.0405624e-07 -395.65166 0 1164100 -395.65166 -395.65166 6.0592577e-08 7.1440514e-08 5.849195e-08 5.1845267e-08 -395.65166 0 1164143 -395.65166 -395.65166 -1.2959179e-08 -3.2085177e-08 -1.6007484e-08 9.2151243e-09 -395.65166 0 Loop time of 0.905033 on 1 procs for 556 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.651620919 -395.651658121 -395.651658121 Force two-norm initial, final = 0.161478 3.27496e-11 Force max component initial, final = 0.158669 2.80545e-11 Final line search alpha, max atom move = 1 2.80545e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78224 | 0.78224 | 0.78224 | 0.0 | 86.43 Neigh | 0.004674 | 0.004674 | 0.004674 | 0.0 | 0.52 Comm | 0.030545 | 0.030545 | 0.030545 | 0.0 | 3.38 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.06 Other | | 0.08689 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164143 -395.69402 -395.69402 30.146558 273.43396 -46.518562 -136.47573 -395.69402 0 1164200 -395.69428 -395.69428 7.4083513 11.932346 4.1190567 6.1736511 -395.69428 0 1164300 -395.69429 -395.69429 -0.18665663 -0.36784927 -1.0249969 0.83287629 -395.69429 0 1164400 -395.69429 -395.69429 0.031806759 -0.37925665 0.25775438 0.21692255 -395.69429 0 1164500 -395.69429 -395.69429 0.0025930713 -0.16378883 0.042106134 0.12946191 -395.69429 0 1164600 -395.69429 -395.69429 0.0027648638 0.0034773812 0.0018514716 0.0029657384 -395.69429 0 1164700 -395.69429 -395.69429 6.4919047e-07 2.2215947e-07 1.6318202e-06 9.3591706e-08 -395.69429 0 1164726 -395.69429 -395.69429 2.5497033e-06 2.6512003e-06 2.7598303e-06 2.2380794e-06 -395.69429 0 Loop time of 0.700028 on 1 procs for 583 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 = -395.694016047 -395.694291735 -395.694291735 Force two-norm initial, final = 0.275417 4.21204e-09 Force max component initial, final = 0.239108 2.41347e-09 Final line search alpha, max atom move = 1 2.41347e-09 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59663 | 0.59663 | 0.59663 | 0.0 | 85.23 Neigh | 0.011595 | 0.011595 | 0.011595 | 0.0 | 1.66 Comm | 0.024846 | 0.024846 | 0.024846 | 0.0 | 3.55 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.08 Other | | 0.06631 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164726 -395.75831 -395.75831 -81.532175 194.70712 -85.336165 -353.96748 -395.75831 0 1164800 -395.75934 -395.75934 -2.0996165 1.7867904 -7.4232991 -0.66234073 -395.75934 0 1164900 -395.75934 -395.75934 3.8582487 4.7155067 0.085990584 6.7732489 -395.75934 0 1165000 -395.75934 -395.75934 1.941375 2.3864293 -0.77653686 4.2142326 -395.75934 0 1165100 -395.75934 -395.75934 0.4613187 0.17122011 1.1304406 0.082295355 -395.75934 0 1165200 -395.75934 -395.75934 0.14132991 0.13085164 0.05711386 0.23602424 -395.75934 0 1165300 -395.75934 -395.75934 -0.00044880202 -0.00089856427 0.0011323009 -0.0015801427 -395.75934 0 1165400 -395.75934 -395.75934 7.0379745e-05 -0.00051557797 0.00026792833 0.00045878887 -395.75934 0 1165500 -395.75934 -395.75934 -1.7786938e-07 -2.5899271e-07 -8.7647202e-08 -1.8696823e-07 -395.75934 0 1165584 -395.75934 -395.75934 -4.1556173e-09 -6.8158721e-10 -1.1615365e-08 -1.6990011e-10 -395.75934 0 Loop time of 1.55529 on 1 procs for 858 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.758307702 -395.759341417 -395.759341417 Force two-norm initial, final = 0.374435 2.10232e-11 Force max component initial, final = 0.309519 1.01557e-11 Final line search alpha, max atom move = 1 1.01557e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3051 | 1.3051 | 1.3051 | 0.0 | 83.91 Neigh | 0.042944 | 0.042944 | 0.042944 | 0.0 | 2.76 Comm | 0.036491 | 0.036491 | 0.036491 | 0.0 | 2.35 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.05 Other | | 0.1698 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165584 -395.84532 -395.84532 -181.23249 106.59779 -97.522151 -552.7731 -395.84532 0 1165600 -395.84716 -395.84716 -9.2948459 -13.606827 -14.178839 -0.098871647 -395.84716 0 1165700 -395.84744 -395.84744 -11.045577 -13.358351 -1.7213531 -18.057028 -395.84744 0 1165800 -395.84744 -395.84744 0.46723105 -0.14385091 0.26207536 1.2834687 -395.84744 0 1165900 -395.84744 -395.84744 -0.16226373 -0.058427491 -0.40880867 -0.019555047 -395.84744 0 1166000 -395.84744 -395.84744 -0.062668381 -0.10721284 -0.11844815 0.037655846 -395.84744 0 1166092 -395.84744 -395.84744 0.00046505398 -0.015261507 0.0090037733 0.0076528953 -395.84744 0 Loop time of 0.738868 on 1 procs for 508 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.845323023 -395.847442593 -395.847442593 Force two-norm initial, final = 0.519545 1.69515e-05 Force max component initial, final = 0.483277 1.33379e-05 Final line search alpha, max atom move = 1 1.33379e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61926 | 0.61926 | 0.61926 | 0.0 | 83.81 Neigh | 0.02852 | 0.02852 | 0.02852 | 0.0 | 3.86 Comm | 0.032381 | 0.032381 | 0.032381 | 0.0 | 4.38 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.07 Other | | 0.05808 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166092 -395.9535 -395.9535 -190.24176 169.59168 -81.362211 -658.95475 -395.9535 0 1166100 -395.95542 -395.95542 -33.263758 82.782528 59.147476 -241.72128 -395.95542 0 1166200 -395.9563 -395.9563 -1.1315679 -1.3120978 -1.7094536 -0.37315237 -395.9563 0 1166300 -395.95631 -395.95631 -0.60810678 -1.0428355 -0.073366195 -0.70811868 -395.95631 0 1166400 -395.95631 -395.95631 -0.66153937 -0.35757928 -1.4328647 -0.19417411 -395.95631 0 1166500 -395.95631 -395.95631 0.088526459 0.97165108 0.14335675 -0.84942845 -395.95631 0 1166600 -395.95631 -395.95631 -0.0072714568 -0.031712559 0.0327568 -0.022858611 -395.95631 0 1166700 -395.95631 -395.95631 3.4126464e-05 0.00018723155 1.523488e-05 -0.00010008704 -395.95631 0 1166705 -395.95631 -395.95631 0.0034036709 0.00486292 0.0025013789 0.0028467137 -395.95631 0 Loop time of 1.27465 on 1 procs for 613 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.953498762 -395.956307224 -395.956307224 Force two-norm initial, final = 0.622319 5.43047e-06 Force max component initial, final = 0.575949 4.24854e-06 Final line search alpha, max atom move = 1 4.24854e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0729 | 1.0729 | 1.0729 | 0.0 | 84.17 Neigh | 0.087862 | 0.087862 | 0.087862 | 0.0 | 6.89 Comm | 0.018631 | 0.018631 | 0.018631 | 0.0 | 1.46 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.05 Other | | 0.09446 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 77 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166705 -396.07666 -396.07666 -145.23033 300.97671 -47.792613 -688.87509 -396.07666 0 1166800 -396.07967 -396.07967 10.509266 47.587946 20.426833 -36.486981 -396.07967 0 1166900 -396.07968 -396.07968 -2.9025979 -4.6270221 -3.999002 -0.08176963 -396.07968 0 1167000 -396.07968 -396.07968 -1.7609567 -1.786937 -3.4533276 -0.042605443 -396.07968 0 1167100 -396.07968 -396.07968 0.18792299 0.067021082 -0.086134502 0.58288239 -396.07968 0 1167135 -396.07968 -396.07968 0.051808048 0.11527834 0.08583234 -0.045686533 -396.07968 0 Loop time of 0.708697 on 1 procs for 430 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.076663407 -396.079680223 -396.079680223 Force two-norm initial, final = 0.68263 0.000182149 Force max component initial, final = 0.601933 0.000100682 Final line search alpha, max atom move = 1 0.000100682 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60058 | 0.60058 | 0.60058 | 0.0 | 84.74 Neigh | 0.024792 | 0.024792 | 0.024792 | 0.0 | 3.50 Comm | 0.046932 | 0.046932 | 0.046932 | 0.0 | 6.62 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.06 Other | | 0.0359 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167135 -396.20649 -396.20649 -95.883014 403.84995 -10.135184 -681.36381 -396.20649 0 1167200 -396.20946 -396.20946 -53.635177 -59.167084 -21.187948 -80.550501 -396.20946 0 1167300 -396.20949 -396.20949 -1.8731002 -2.3763082 -1.9713101 -1.2716823 -396.20949 0 1167400 -396.20949 -396.20949 -0.71554105 -0.42492425 -0.80711454 -0.91458434 -396.20949 0 1167500 -396.20949 -396.20949 -1.5231011 0.95008917 0.64160082 -6.1609932 -396.20949 0 1167600 -396.20949 -396.20949 -0.20150308 -0.21736641 -0.33966299 -0.047479842 -396.20949 0 1167700 -396.20949 -396.20949 -0.051944802 -0.022446005 -0.0046798734 -0.12870853 -396.20949 0 1167800 -396.20949 -396.20949 -0.0025935757 0.0072301487 -0.022117361 0.0071064851 -396.20949 0 1167900 -396.20949 -396.20949 2.7963868e-05 -0.00039481295 -3.3317881e-05 0.00051202244 -396.20949 0 1168000 -396.20949 -396.20949 5.6595834e-08 -2.1638689e-08 2.9819968e-08 1.6160622e-07 -396.20949 0 1168088 -396.20949 -396.20949 7.0987255e-10 1.4009193e-09 6.0817624e-10 1.2052217e-10 -396.20949 0 Loop time of 1.96071 on 1 procs for 953 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.206491466 -396.209487907 -396.209487907 Force two-norm initial, final = 0.716407 1.85576e-12 Force max component initial, final = 0.595239 1.22326e-12 Final line search alpha, max atom move = 1 1.22326e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6289 | 1.6289 | 1.6289 | 0.0 | 83.08 Neigh | 0.073966 | 0.073966 | 0.073966 | 0.0 | 3.77 Comm | 0.11154 | 0.11154 | 0.11154 | 0.0 | 5.69 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.05 Other | | 0.1451 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168088 -396.33552 -396.33552 -84.126622 400.47556 14.317539 -667.17296 -396.33552 0 1168100 -396.33789 -396.33789 44.193117 27.811072 44.528242 60.240036 -396.33789 0 1168200 -396.33829 -396.33829 -4.3292563 5.4632179 3.949728 -22.400715 -396.33829 0 1168300 -396.33829 -396.33829 1.2099551 -0.84131685 3.3951636 1.0760184 -396.33829 0 1168400 -396.33829 -396.33829 0.84868215 -0.49225796 0.64790476 2.3903996 -396.33829 0 1168500 -396.33829 -396.33829 1.1141425 1.8332867 1.2541403 0.25500048 -396.33829 0 1168539 -396.33829 -396.33829 0.045166061 0.064099832 0.027567661 0.043830689 -396.33829 0 Loop time of 0.995242 on 1 procs for 451 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.335519877 -396.338294443 -396.338294443 Force two-norm initial, final = 0.704277 7.91256e-05 Force max component initial, final = 0.582749 5.59635e-05 Final line search alpha, max atom move = 1 5.59635e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84394 | 0.84394 | 0.84394 | 0.0 | 84.80 Neigh | 0.049109 | 0.049109 | 0.049109 | 0.0 | 4.93 Comm | 0.014901 | 0.014901 | 0.014901 | 0.0 | 1.50 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.05 Other | | 0.08671 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168539 -396.456 -396.456 -40.252919 348.82566 51.343717 -520.92813 -396.456 0 1168600 -396.45738 -396.45738 2.2921262 -7.4363654 8.3367798 5.9759641 -396.45738 0 1168700 -396.45741 -396.45741 4.6264251 3.6334545 6.2365618 4.0092591 -396.45741 0 1168800 -396.45741 -396.45741 1.4495367 1.0639495 1.2002782 2.0843823 -396.45741 0 1168900 -396.45741 -396.45741 0.019787225 0.016710073 0.023986329 0.018665273 -396.45741 0 1169000 -396.45741 -396.45741 -1.3865017e-06 2.4925955e-05 -2.1851559e-05 -7.2339004e-06 -396.45741 0 1169100 -396.45741 -396.45741 -6.1032767e-09 1.126612e-08 2.1849394e-09 -3.176089e-08 -396.45741 0 1169146 -396.45741 -396.45741 4.1234416e-09 7.6679125e-09 4.3401107e-09 3.6230152e-10 -396.45741 0 Loop time of 0.722615 on 1 procs for 607 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 = -396.455995629 -396.457409009 -396.457409009 Force two-norm initial, final = 0.565494 9.17935e-12 Force max component initial, final = 0.454952 6.69456e-12 Final line search alpha, max atom move = 1 6.69456e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62271 | 0.62271 | 0.62271 | 0.0 | 86.18 Neigh | 0.025131 | 0.025131 | 0.025131 | 0.0 | 3.48 Comm | 0.01826 | 0.01826 | 0.01826 | 0.0 | 2.53 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.09 Other | | 0.05571 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 52 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 : 1169146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169146 -396.5572 -396.5572 -8.1136336 266.84242 108.26736 -399.45068 -396.5572 0 1169200 -396.55783 -396.55783 5.0344565 13.242153 -4.1037548 5.9649713 -396.55783 0 1169300 -396.55784 -396.55784 0.91088556 1.086237 -2.7902974 4.4367171 -396.55784 0 1169400 -396.55784 -396.55784 1.0443815 1.2810103 1.637618 0.21451601 -396.55784 0 1169500 -396.55784 -396.55784 -4.2851703 -4.1186827 -5.5816699 -3.1551581 -396.55784 0 1169600 -396.55784 -396.55784 0.0017348759 0.0038093745 -0.0043267693 0.0057220226 -396.55784 0 1169700 -396.55784 -396.55784 1.6121401e-05 4.0981746e-06 -2.3451711e-05 6.7717739e-05 -396.55784 0 1169800 -396.55784 -396.55784 3.803473e-06 -1.2534723e-05 1.066228e-05 1.3282862e-05 -396.55784 0 1169900 -396.55784 -396.55784 4.8741636e-08 -2.7001706e-07 -1.806931e-07 5.9693507e-07 -396.55784 0 1170000 -396.55784 -396.55784 1.6171975e-09 6.0900011e-10 3.9533755e-09 2.8921692e-10 -396.55784 0 1170002 -396.55784 -396.55784 6.5293921e-10 2.2037963e-09 -3.9339003e-09 3.6889216e-09 -396.55784 0 Loop time of 1.11039 on 1 procs for 856 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 = -396.557200417 -396.557843972 -396.557843972 Force two-norm initial, final = 0.437663 5.80688e-12 Force max component initial, final = 0.348841 3.43533e-12 Final line search alpha, max atom move = 1 3.43533e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94957 | 0.94957 | 0.94957 | 0.0 | 85.52 Neigh | 0.024891 | 0.024891 | 0.024891 | 0.0 | 2.24 Comm | 0.02878 | 0.02878 | 0.02878 | 0.0 | 2.59 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.09 Other | | 0.1059 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1170002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170002 -396.63562 -396.63562 -25.086381 132.06008 158.83224 -366.15146 -396.63562 0 1170100 -396.63611 -396.63611 1.0352748 3.352957 3.2278715 -3.475004 -396.63611 0 1170200 -396.63612 -396.63612 0.091622976 0.20334525 0.14605723 -0.074533553 -396.63612 0 1170300 -396.63612 -396.63612 0.031576102 0.090345785 -0.075475398 0.079857919 -396.63612 0 1170400 -396.63612 -396.63612 -0.0061088764 -0.0053701728 -0.0072396415 -0.0057168149 -396.63612 0 1170500 -396.63612 -396.63612 1.0571715e-08 1.1066973e-07 1.4732574e-07 -2.2628032e-07 -396.63612 0 1170579 -396.63612 -396.63612 1.7410164e-09 4.709205e-10 7.8643963e-09 -3.1122676e-09 -396.63612 0 Loop time of 0.640093 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.635615693 -396.636115102 -396.636115102 Force two-norm initial, final = 0.372607 8.98622e-12 Force max component initial, final = 0.319752 6.86694e-12 Final line search alpha, max atom move = 1 6.86694e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54222 | 0.54222 | 0.54222 | 0.0 | 84.71 Neigh | 0.021061 | 0.021061 | 0.021061 | 0.0 | 3.29 Comm | 0.018539 | 0.018539 | 0.018539 | 0.0 | 2.90 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.10 Other | | 0.05753 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1170579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170579 -396.69168 -396.69168 -44.263591 -11.463623 204.81867 -326.14581 -396.69168 0 1170600 -396.69206 -396.69206 -82.504228 -84.750703 -42.36637 -120.39561 -396.69206 0 1170700 -396.69212 -396.69212 0.46642376 -0.33974292 2.0031786 -0.26416438 -396.69212 0 1170800 -396.69212 -396.69212 -0.046396589 0.28317272 0.25299202 -0.67535451 -396.69212 0 1170830 -396.69212 -396.69212 0.036710296 0.043746956 0.031991038 0.034392894 -396.69212 0 Loop time of 0.373713 on 1 procs for 251 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 = -396.691683011 -396.692123456 -396.692123456 Force two-norm initial, final = 0.341238 5.80463e-05 Force max component initial, final = 0.284803 3.81988e-05 Final line search alpha, max atom move = 1 3.81988e-05 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31258 | 0.31258 | 0.31258 | 0.0 | 83.64 Neigh | 0.025756 | 0.025756 | 0.025756 | 0.0 | 6.89 Comm | 0.0095096 | 0.0095096 | 0.0095096 | 0.0 | 2.54 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.08 Other | | 0.02551 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170830 -396.72604 -396.72604 -42.115131 -133.72722 246.70104 -239.31921 -396.72604 0 1170900 -396.72632 -396.72632 -2.0130584 5.7276876 -6.4204936 -5.3463693 -396.72632 0 1171000 -396.72633 -396.72633 -2.6339622 -2.1944881 -6.5021296 0.79473102 -396.72633 0 1171100 -396.72633 -396.72633 1.0525464 0.67515797 1.5067438 0.97573748 -396.72633 0 1171200 -396.72633 -396.72633 0.85070536 -0.024761939 0.9627228 1.6141552 -396.72633 0 1171300 -396.72633 -396.72633 -0.16092109 -0.089334457 -0.1849351 -0.20849371 -396.72633 0 1171400 -396.72633 -396.72633 -0.01156354 -0.013851716 0.019055143 -0.039894048 -396.72633 0 1171500 -396.72633 -396.72633 -0.025203704 -0.02007652 -0.033964894 -0.021569698 -396.72633 0 1171600 -396.72633 -396.72633 6.9413638e-05 7.0757412e-05 0.00013299528 4.488225e-06 -396.72633 0 1171700 -396.72633 -396.72633 -3.2377788e-08 -4.8682904e-07 1.180873e-06 -7.9117735e-07 -396.72633 0 1171800 -396.72633 -396.72633 -3.4351584e-09 -1.8621364e-08 -3.7183999e-09 1.2034288e-08 -396.72633 0 1171819 -396.72633 -396.72633 -1.607095e-09 -1.3017549e-09 -1.4076846e-09 -2.1118455e-09 -396.72633 0 Loop time of 1.5696 on 1 procs for 989 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 = -396.726044544 -396.726327753 -396.726327753 Force two-norm initial, final = 0.325109 2.8451e-12 Force max component initial, final = 0.215415 1.84421e-12 Final line search alpha, max atom move = 1 1.84421e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3074 | 1.3074 | 1.3074 | 0.0 | 83.29 Neigh | 0.04196 | 0.04196 | 0.04196 | 0.0 | 2.67 Comm | 0.074499 | 0.074499 | 0.074499 | 0.0 | 4.75 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.07 Other | | 0.1445 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1171819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171819 -396.73848 -396.73848 -29.689376 -240.10387 271.9285 -120.89275 -396.73848 0 1171900 -396.7386 -396.7386 -5.6899969 -6.1571652 -1.0903368 -9.8224888 -396.7386 0 1172000 -396.73861 -396.73861 1.1135327 1.5956524 2.5366813 -0.79173553 -396.73861 0 1172100 -396.73861 -396.73861 0.17285536 0.52403663 0.29174797 -0.29721852 -396.73861 0 1172200 -396.73861 -396.73861 0.065699645 0.65742779 -0.061707883 -0.39862097 -396.73861 0 1172300 -396.73861 -396.73861 0.043156045 0.030380706 0.010392946 0.088694482 -396.73861 0 1172400 -396.73861 -396.73861 2.0366072e-05 0.00036133269 -0.00036536111 6.5126633e-05 -396.73861 0 1172500 -396.73861 -396.73861 7.7216257e-07 9.4350724e-07 3.703578e-07 1.0026227e-06 -396.73861 0 1172600 -396.73861 -396.73861 1.5481993e-08 2.3392183e-08 1.9845001e-08 3.2087936e-09 -396.73861 0 1172603 -396.73861 -396.73861 -2.1471754e-09 -3.2089345e-09 -2.8484879e-09 -3.8410372e-10 -396.73861 0 Loop time of 1.69046 on 1 procs for 784 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 = -396.73848242 -396.738608299 -396.738608299 Force two-norm initial, final = 0.334982 8.00274e-12 Force max component initial, final = 0.23743 2.80223e-12 Final line search alpha, max atom move = 1 2.80223e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4427 | 1.4427 | 1.4427 | 0.0 | 85.34 Neigh | 0.038346 | 0.038346 | 0.038346 | 0.0 | 2.27 Comm | 0.039228 | 0.039228 | 0.039228 | 0.0 | 2.32 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.05 Other | | 0.1692 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1172603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172603 -396.7282 -396.7282 -40.939265 -347.96882 258.63895 -33.487932 -396.7282 0 1172700 -396.72829 -396.72829 0.080184319 0.018226428 0.47812279 -0.25579626 -396.72829 0 1172800 -396.72829 -396.72829 -0.073488713 0.18082666 -0.17563834 -0.22565446 -396.72829 0 1172900 -396.72829 -396.72829 0.34239423 0.41164592 0.25452977 0.36100699 -396.72829 0 1173000 -396.72829 -396.72829 -0.01735492 -0.022371767 -0.036644428 0.0069514339 -396.72829 0 1173100 -396.72829 -396.72829 -0.00084371869 -0.00063587776 -0.0010033955 -0.00089188282 -396.72829 0 1173200 -396.72829 -396.72829 -5.4899775e-05 -7.1184423e-05 -2.8326441e-05 -6.5188461e-05 -396.72829 0 1173300 -396.72829 -396.72829 -8.9329107e-08 -3.3067394e-07 2.9251597e-07 -2.2982935e-07 -396.72829 0 1173361 -396.72829 -396.72829 -4.6326323e-09 -2.9894509e-09 -2.6308255e-09 -8.2776203e-09 -396.72829 0 Loop time of 0.899198 on 1 procs for 758 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.728202295 -396.728287738 -396.728287738 Force two-norm initial, final = 0.380151 2.52428e-11 Force max component initial, final = 0.303814 7.22706e-12 Final line search alpha, max atom move = 1 7.22706e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8037 | 0.8037 | 0.8037 | 0.0 | 89.38 Neigh | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.09 Comm | 0.021539 | 0.021539 | 0.021539 | 0.0 | 2.40 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.09 Other | | 0.07222 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173361 -396.69488 -396.69488 -75.633037 -453.35409 210.5698 15.88518 -396.69488 0 1173400 -396.69498 -396.69498 1.1140507 2.0395838 -0.025129789 1.3276983 -396.69498 0 1173500 -396.69498 -396.69498 -0.074234789 -0.27163582 0.2822815 -0.23335004 -396.69498 0 1173600 -396.69498 -396.69498 0.21040456 0.31550548 0.20902727 0.10668092 -396.69498 0 1173608 -396.69498 -396.69498 -0.0020253545 0.011313937 -0.0026158705 -0.01477413 -396.69498 0 Loop time of 0.47106 on 1 procs for 247 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.694877871 -396.694978817 -396.694978817 Force two-norm initial, final = 0.437156 3.77842e-05 Force max component initial, final = 0.395814 1.28978e-05 Final line search alpha, max atom move = 1 1.28978e-05 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40546 | 0.40546 | 0.40546 | 0.0 | 86.07 Neigh | 0.0019917 | 0.0019917 | 0.0019917 | 0.0 | 0.42 Comm | 0.0073638 | 0.0073638 | 0.0073638 | 0.0 | 1.56 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.06 Other | | 0.05589 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1173608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173608 -396.63967 -396.63967 -56.417675 -474.4422 177.77222 127.41695 -396.63967 0 1173700 -396.6398 -396.6398 2.6736043 -0.52316603 1.4279679 7.1160109 -396.6398 0 1173800 -396.6398 -396.6398 0.25341994 1.2893343 0.77739523 -1.3064697 -396.6398 0 1173900 -396.6398 -396.6398 0.060155615 0.070559908 0.08713779 0.022769147 -396.6398 0 1173926 -396.6398 -396.6398 0.036967791 -0.036097251 0.038209179 0.10879145 -396.6398 0 Loop time of 0.4859 on 1 procs for 318 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.639672477 -396.639796867 -396.639796867 Force two-norm initial, final = 0.456429 0.000111939 Force max component initial, final = 0.414203 9.49655e-05 Final line search alpha, max atom move = 1 9.49655e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40775 | 0.40775 | 0.40775 | 0.0 | 83.92 Neigh | 0.0055902 | 0.0055902 | 0.0055902 | 0.0 | 1.15 Comm | 0.0095098 | 0.0095098 | 0.0095098 | 0.0 | 1.96 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.07 Other | | 0.06264 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173926 -396.56781 -396.56781 52.058658 -380.17863 162.06054 374.29406 -396.56781 0 1174000 -396.56837 -396.56837 0.43281899 -1.5244432 8.3290055 -5.5061054 -396.56837 0 1174100 -396.56838 -396.56838 -0.79556639 -2.9762043 -0.11670204 0.70620713 -396.56838 0 1174200 -396.56838 -396.56838 -1.4945927 -1.7998857 -3.1780914 0.49419894 -396.56838 0 1174300 -396.56838 -396.56838 2.2548589 2.6899881 1.7931721 2.2814167 -396.56838 0 1174400 -396.56838 -396.56838 0.049402543 0.10169616 0.025477714 0.021033756 -396.56838 0 1174500 -396.56838 -396.56838 0.05501265 0.16064464 0.0090889727 -0.0046956661 -396.56838 0 1174600 -396.56838 -396.56838 0.0064214134 -0.0024951261 0.01787412 0.003885246 -396.56838 0 1174700 -396.56838 -396.56838 0.00014898306 0.00015676884 0.00014431101 0.00014586934 -396.56838 0 1174800 -396.56838 -396.56838 -7.9604065e-10 3.1940763e-08 -4.6672324e-09 -2.9661653e-08 -396.56838 0 1174850 -396.56838 -396.56838 4.397289e-09 1.1347501e-08 7.4675445e-09 -5.6231783e-09 -396.56838 0 Loop time of 1.43201 on 1 procs for 924 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 = -396.567811379 -396.568378618 -396.568378618 Force two-norm initial, final = 0.49198 1.40228e-11 Force max component initial, final = 0.331894 9.90957e-12 Final line search alpha, max atom move = 1 9.90957e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2385 | 1.2385 | 1.2385 | 0.0 | 86.49 Neigh | 0.013321 | 0.013321 | 0.013321 | 0.0 | 0.93 Comm | 0.043259 | 0.043259 | 0.043259 | 0.0 | 3.02 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.07 Other | | 0.1358 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1174850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174850 -396.4909 -396.4909 162.2299 -265.02509 141.49362 610.22118 -396.4909 0 1174900 -396.49243 -396.49243 0.034560987 -9.1769026 -16.642988 25.923574 -396.49243 0 1175000 -396.49253 -396.49253 1.0175818 1.9874962 0.19695825 0.86829099 -396.49253 0 1175100 -396.49253 -396.49253 -0.38607999 -0.78647484 -1.8178879 1.4461228 -396.49253 0 1175200 -396.49253 -396.49253 0.84394463 1.5908451 -0.31032929 1.2513181 -396.49253 0 1175300 -396.49253 -396.49253 -0.0067514922 -0.0098813576 -0.006209634 -0.0041634851 -396.49253 0 1175400 -396.49253 -396.49253 0.00011200252 0.0024546293 0.0025097468 -0.0046283685 -396.49253 0 1175500 -396.49253 -396.49253 1.5934293e-05 -1.3574036e-05 -5.3794274e-05 0.00011517119 -396.49253 0 1175600 -396.49253 -396.49253 -4.6849187e-07 -9.4036553e-07 -1.360557e-07 -3.2905438e-07 -396.49253 0 1175700 -396.49253 -396.49253 -1.1344598e-08 -1.6828662e-08 1.351759e-08 -3.0722721e-08 -396.49253 0 1175751 -396.49253 -396.49253 7.7313626e-09 1.168386e-08 9.4892308e-09 2.0209974e-09 -396.49253 0 Loop time of 1.76736 on 1 procs for 901 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.490904301 -396.492527842 -396.492527842 Force two-norm initial, final = 0.608537 1.41098e-11 Force max component initial, final = 0.532746 1.0204e-11 Final line search alpha, max atom move = 1 1.0204e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4832 | 1.4832 | 1.4832 | 0.0 | 83.92 Neigh | 0.055647 | 0.055647 | 0.055647 | 0.0 | 3.15 Comm | 0.041408 | 0.041408 | 0.041408 | 0.0 | 2.34 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.05 Other | | 0.186 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175751 -396.41968 -396.41968 171.68837 -208.48943 123.39258 600.16197 -396.41968 0 1175800 -396.42123 -396.42123 12.652943 -0.49833092 24.105372 14.351788 -396.42123 0 1175900 -396.42128 -396.42128 -0.43906916 -4.6092893 0.38938938 2.9026925 -396.42128 0 1176000 -396.42129 -396.42129 0.036197075 -0.32419048 -0.2496314 0.68241311 -396.42129 0 1176100 -396.42129 -396.42129 0.0038020295 0.12076787 -0.039228791 -0.070132991 -396.42129 0 1176200 -396.42129 -396.42129 0.0015957008 0.0014783392 0.001870991 0.0014377722 -396.42129 0 1176300 -396.42129 -396.42129 1.9887101e-06 1.1601013e-05 2.8409463e-06 -8.4758296e-06 -396.42129 0 1176400 -396.42129 -396.42129 3.2142692e-07 7.3245763e-07 -1.5936532e-07 3.9118844e-07 -396.42129 0 1176485 -396.42129 -396.42129 -4.6367049e-09 -7.7756781e-09 -1.5863981e-09 -4.5480384e-09 -396.42129 0 Loop time of 0.747388 on 1 procs for 734 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 = -396.419678313 -396.421285312 -396.421285312 Force two-norm initial, final = 0.580727 9.0364e-12 Force max component initial, final = 0.524041 6.79156e-12 Final line search alpha, max atom move = 1 6.79156e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63826 | 0.63826 | 0.63826 | 0.0 | 85.40 Neigh | 0.022889 | 0.022889 | 0.022889 | 0.0 | 3.06 Comm | 0.021131 | 0.021131 | 0.021131 | 0.0 | 2.83 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.10 Other | | 0.06426 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176485 -396.35829 -396.35829 134.17547 -196.83689 108.97927 490.38404 -396.35829 0 1176500 -396.35922 -396.35922 -62.113988 -33.069167 -220.93273 67.659933 -396.35922 0 1176600 -396.35938 -396.35938 3.0312352 3.1949172 3.1408422 2.7579463 -396.35938 0 1176700 -396.35938 -396.35938 0.08193504 -0.072058058 0.049172346 0.26869083 -396.35938 0 1176800 -396.35938 -396.35938 -0.1320455 -0.24697503 0.0050124425 -0.15417391 -396.35938 0 1176900 -396.35938 -396.35938 -0.0053405788 -0.003944333 -0.0067089669 -0.0053684365 -396.35938 0 1177000 -396.35938 -396.35938 0.0021875704 0.0031597471 0.0014194744 0.0019834896 -396.35938 0 1177100 -396.35938 -396.35938 -1.1791463e-07 -9.2078401e-07 -3.1794845e-07 8.8498856e-07 -396.35938 0 1177200 -396.35938 -396.35938 3.2550774e-09 5.1116244e-08 -7.087521e-08 2.9524198e-08 -396.35938 0 1177281 -396.35938 -396.35938 5.1501572e-09 2.420629e-09 4.2452967e-09 8.784546e-09 -396.35938 0 Loop time of 1.65987 on 1 procs for 796 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 = -396.358287486 -396.359382877 -396.359382877 Force two-norm initial, final = 0.48407 1.13195e-11 Force max component initial, final = 0.428253 7.67072e-12 Final line search alpha, max atom move = 1 7.67072e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4142 | 1.4142 | 1.4142 | 0.0 | 85.20 Neigh | 0.062028 | 0.062028 | 0.062028 | 0.0 | 3.74 Comm | 0.046607 | 0.046607 | 0.046607 | 0.0 | 2.81 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.05 Other | | 0.136 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177281 -396.30861 -396.30861 36.229723 -286.20629 80.295212 314.60025 -396.30861 0 1177300 -396.30903 -396.30903 29.981045 24.398316 85.508051 -19.963233 -396.30903 0 1177400 -396.3091 -396.3091 -1.0574878 -2.6358704 2.1269075 -2.6635007 -396.3091 0 1177500 -396.3091 -396.3091 -0.50212603 0.1577038 1.0068213 -2.6709032 -396.3091 0 1177600 -396.3091 -396.3091 0.62283795 1.0742203 0.36244117 0.43185241 -396.3091 0 1177700 -396.3091 -396.3091 -0.31665134 -0.30178693 -0.26416757 -0.38399951 -396.3091 0 1177800 -396.3091 -396.3091 0.00051395044 0.00062272616 0.00024393974 0.00067518543 -396.3091 0 1177900 -396.3091 -396.3091 4.4678182e-06 -4.2095875e-06 1.6862886e-05 7.5015603e-07 -396.3091 0 1178000 -396.3091 -396.3091 2.0804477e-10 1.6438486e-08 -3.8826482e-08 2.301213e-08 -396.3091 0 1178100 -396.3091 -396.3091 -6.471903e-10 1.6704735e-08 -1.6114312e-08 -2.5319942e-09 -396.3091 0 1178129 -396.3091 -396.3091 -7.7688451e-09 7.2208852e-09 -4.1493985e-09 -2.6378022e-08 -396.3091 0 Loop time of 1.64541 on 1 procs for 848 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.308610366 -396.309100424 -396.309100424 Force two-norm initial, final = 0.385125 2.78388e-11 Force max component initial, final = 0.274775 2.3036e-11 Final line search alpha, max atom move = 1 2.3036e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3876 | 1.3876 | 1.3876 | 0.0 | 84.33 Neigh | 0.028368 | 0.028368 | 0.028368 | 0.0 | 1.72 Comm | 0.066313 | 0.066313 | 0.066313 | 0.0 | 4.03 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.05 Other | | 0.1621 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1178129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178129 -396.27208 -396.27208 -25.311239 -276.26442 42.814165 157.51654 -396.27208 0 1178200 -396.27223 -396.27223 0.1344582 -1.190773 4.7611279 -3.1669803 -396.27223 0 1178300 -396.27223 -396.27223 -0.28162172 -1.1373417 -0.62134738 0.9138239 -396.27223 0 1178400 -396.27223 -396.27223 -0.011538736 0.0027983216 -0.0042995164 -0.033115013 -396.27223 0 1178500 -396.27223 -396.27223 -0.00023809253 -0.0013370413 0.0041386368 -0.0035158731 -396.27223 0 1178600 -396.27223 -396.27223 -6.5468643e-07 -5.5226974e-06 4.794981e-06 -1.2363429e-06 -396.27223 0 1178700 -396.27223 -396.27223 4.8113378e-09 5.2252851e-09 4.5986418e-09 4.6100866e-09 -396.27223 0 1178738 -396.27223 -396.27223 1.4130182e-08 8.854188e-09 9.8924993e-09 2.3643858e-08 -396.27223 0 Loop time of 1.1953 on 1 procs for 609 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 = -396.272075962 -396.272227857 -396.272227857 Force two-norm initial, final = 0.283077 2.38793e-11 Force max component initial, final = 0.241302 2.06495e-11 Final line search alpha, max atom move = 1 2.06495e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0777 | 1.0777 | 1.0777 | 0.0 | 90.17 Neigh | 0.0075576 | 0.0075576 | 0.0075576 | 0.0 | 0.63 Comm | 0.016577 | 0.016577 | 0.016577 | 0.0 | 1.39 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.05 Other | | 0.09264 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1178738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178738 -396.25178 -396.25178 -38.076332 -154.08182 2.2033651 37.649461 -396.25178 0 1178800 -396.2518 -396.2518 -2.1348593 -0.60728322 -2.7690809 -3.0282137 -396.2518 0 1178900 -396.2518 -396.2518 -1.0220773 -1.786262 0.95136732 -2.2313373 -396.2518 0 1179000 -396.2518 -396.2518 -0.49279622 -0.10719092 -0.54299473 -0.82820299 -396.2518 0 1179100 -396.25181 -396.25181 -0.064038331 -0.14387154 -0.0066566945 -0.04158676 -396.25181 0 1179200 -396.25181 -396.25181 -0.086104362 0.099747354 -0.3793349 0.021274464 -396.25181 0 1179300 -396.25181 -396.25181 -0.05138324 -0.048319929 -0.026822227 -0.079007565 -396.25181 0 1179400 -396.25181 -396.25181 -0.01852585 -0.024569488 -0.018648628 -0.012359435 -396.25181 0 1179500 -396.25181 -396.25181 -1.8297874e-05 -0.00037091646 0.00029675324 1.9269598e-05 -396.25181 0 1179600 -396.25181 -396.25181 2.9269419e-08 1.1304949e-08 8.1025852e-08 -4.5225449e-09 -396.25181 0 1179700 -396.25181 -396.25181 1.6779966e-09 2.0086378e-09 2.5960961e-09 4.2925599e-10 -396.25181 0 1179757 -396.25181 -396.25181 2.1432503e-10 3.3408434e-09 -2.1581302e-09 -5.3973811e-10 -396.25181 0 Loop time of 1.95552 on 1 procs for 1019 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.251784278 -396.251805112 -396.251805112 Force two-norm initial, final = 0.139229 4.80701e-12 Force max component initial, final = 0.134581 2.91821e-12 Final line search alpha, max atom move = 1 2.91821e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7238 | 1.7238 | 1.7238 | 0.0 | 88.15 Neigh | 0.015723 | 0.015723 | 0.015723 | 0.0 | 0.80 Comm | 0.026618 | 0.026618 | 0.026618 | 0.0 | 1.36 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.05 Other | | 0.1881 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179757 -396.25 -396.25 -32.625089 6.9659841 -37.965602 -66.875651 -396.25 0 1179800 -396.25002 -396.25002 1.1172192 0.20115081 0.20262413 2.9478826 -396.25002 0 1179900 -396.25003 -396.25003 0.91830008 2.4236714 1.6960367 -1.3648079 -396.25003 0 1180000 -396.25003 -396.25003 0.75551359 0.74432384 -0.34234672 1.8645637 -396.25003 0 1180100 -396.25003 -396.25003 0.20303447 -0.1779636 0.54020149 0.24686553 -396.25003 0 1180200 -396.25003 -396.25003 0.0023998705 -0.034475059 -0.043845194 0.085519864 -396.25003 0 1180300 -396.25003 -396.25003 3.1624893e-05 -1.2298348e-05 4.5610539e-06 0.00010261197 -396.25003 0 1180400 -396.25003 -396.25003 1.276276e-05 6.1970346e-06 1.8474311e-05 1.3616934e-05 -396.25003 0 1180483 -396.25003 -396.25003 -1.099553e-07 2.0636925e-07 -3.8041802e-07 -1.5581714e-07 -396.25003 0 Loop time of 0.922831 on 1 procs for 726 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.250000505 -396.25002619 -396.25002619 Force two-norm initial, final = 0.0693413 4.03212e-10 Force max component initial, final = 0.0584106 3.32258e-10 Final line search alpha, max atom move = 1 3.32258e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77082 | 0.77082 | 0.77082 | 0.0 | 83.53 Neigh | 0.0032201 | 0.0032201 | 0.0032201 | 0.0 | 0.35 Comm | 0.063798 | 0.063798 | 0.063798 | 0.0 | 6.91 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.08 Other | | 0.08409 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180483 -396.26696 -396.26696 -34.00216 145.72303 -75.706908 -172.02261 -396.26696 0 1180500 -396.2671 -396.2671 -2.7406404 -2.9730531 -4.5789757 -0.66989249 -396.2671 0 1180600 -396.26712 -396.26712 3.0564372 4.9344424 1.2287769 3.0060923 -396.26712 0 1180700 -396.26712 -396.26712 0.96949535 1.0052086 0.65685732 1.2464202 -396.26712 0 1180800 -396.26712 -396.26712 0.61506596 0.8397746 -0.1635494 1.1689727 -396.26712 0 1180900 -396.26713 -396.26713 -0.21358698 -0.1565404 -0.075223839 -0.40899669 -396.26713 0 1181000 -396.26713 -396.26713 0.017368388 0.032101916 0.01943407 0.00056917656 -396.26713 0 1181100 -396.26713 -396.26713 0.038764971 0.025740058 0.042890632 0.047664222 -396.26713 0 1181200 -396.26713 -396.26713 1.3887812e-05 0.00091762588 -0.00090539217 2.9429731e-05 -396.26713 0 1181300 -396.26713 -396.26713 2.5485887e-08 3.0866187e-08 -2.3477835e-08 6.9069308e-08 -396.26713 0 1181314 -396.26713 -396.26713 -2.6666914e-09 -9.7385187e-09 -8.8956051e-09 1.063405e-08 -396.26713 0 Loop time of 1.27789 on 1 procs for 831 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 = -396.266957023 -396.267125318 -396.267125318 Force two-norm initial, final = 0.211756 2.63754e-11 Force max component initial, final = 0.150243 9.28818e-12 Final line search alpha, max atom move = 1 9.28818e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1225 | 1.1225 | 1.1225 | 0.0 | 87.84 Neigh | 0.0085506 | 0.0085506 | 0.0085506 | 0.0 | 0.67 Comm | 0.022801 | 0.022801 | 0.022801 | 0.0 | 1.78 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.07 Other | | 0.123 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1181314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181314 -396.30156 -396.30156 -72.317263 185.54577 -107.12911 -295.36845 -396.30156 0 1181400 -396.30207 -396.30207 0.25488938 -1.4908681 -0.93306344 3.1885996 -396.30207 0 1181500 -396.30207 -396.30207 1.2324192 0.62485984 -0.6303393 3.7027371 -396.30207 0 1181600 -396.30207 -396.30207 0.084505281 0.020296293 0.49236005 -0.2591405 -396.30207 0 1181700 -396.30207 -396.30207 0.018546035 0.0010730053 0.031002222 0.023562879 -396.30207 0 1181800 -396.30207 -396.30207 -0.00029473053 -0.00066535993 -0.0045815411 0.0043627095 -396.30207 0 1181900 -396.30207 -396.30207 -7.0300767e-05 -5.7328485e-07 -4.1277612e-05 -0.0001690514 -396.30207 0 1182000 -396.30207 -396.30207 2.5193508e-08 6.8179875e-07 -4.1870423e-07 -1.87514e-07 -396.30207 0 1182100 -396.30207 -396.30207 -2.9699645e-09 4.0279779e-09 1.4232554e-08 -2.7170425e-08 -396.30207 0 1182130 -396.30207 -396.30207 -1.2805387e-08 -3.0199368e-08 -7.4624528e-09 -7.5434146e-10 -396.30207 0 Loop time of 1.59837 on 1 procs for 816 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.301557632 -396.302071269 -396.302071269 Force two-norm initial, final = 0.326718 2.74392e-11 Force max component initial, final = 0.257961 2.6369e-11 Final line search alpha, max atom move = 1 2.6369e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3875 | 1.3875 | 1.3875 | 0.0 | 86.81 Neigh | 0.033532 | 0.033532 | 0.033532 | 0.0 | 2.10 Comm | 0.053823 | 0.053823 | 0.053823 | 0.0 | 3.37 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.05 Other | | 0.1226 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182130 -396.35313 -396.35313 -139.83274 139.0989 -130.10118 -428.49595 -396.35313 0 1182200 -396.35422 -396.35422 -1.5155193 -0.13314151 -0.032402246 -4.3810142 -396.35422 0 1182300 -396.35423 -396.35423 -2.0645449 -2.8127139 -2.8363046 -0.54461619 -396.35423 0 1182400 -396.35423 -396.35423 0.12166297 -0.63930062 0.69961901 0.30467052 -396.35423 0 1182500 -396.35423 -396.35423 0.00020039066 0.0092157933 -0.0082864831 -0.00032813825 -396.35423 0 1182600 -396.35423 -396.35423 -3.7676748e-05 0.00022552185 -0.0004286302 9.0078108e-05 -396.35423 0 1182700 -396.35423 -396.35423 -6.9288886e-06 0.00017547752 -0.00016149272 -3.4771463e-05 -396.35423 0 1182800 -396.35423 -396.35423 -1.4045352e-08 1.5476958e-08 -8.9896193e-08 3.2283178e-08 -396.35423 0 1182900 -396.35423 -396.35423 1.3025071e-09 -1.2460243e-08 5.9258812e-09 1.0441883e-08 -396.35423 0 1182915 -396.35423 -396.35423 7.1434211e-09 9.7068825e-09 3.1388983e-09 8.5844826e-09 -396.35423 0 Loop time of 1.52462 on 1 procs for 785 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.353131374 -396.354228662 -396.354228662 Force two-norm initial, final = 0.422842 1.2892e-11 Force max component initial, final = 0.374191 8.47436e-12 Final line search alpha, max atom move = 1 8.47436e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2405 | 1.2405 | 1.2405 | 0.0 | 81.37 Neigh | 0.033414 | 0.033414 | 0.033414 | 0.0 | 2.19 Comm | 0.053551 | 0.053551 | 0.053551 | 0.0 | 3.51 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.05 Other | | 0.1962 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1182915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182915 -396.41965 -396.41965 -148.54983 199.4501 -143.75153 -501.34807 -396.41965 0 1183000 -396.42118 -396.42118 -1.0968923 0.51381389 -2.0177709 -1.7867199 -396.42118 0 1183100 -396.42118 -396.42118 -1.2913969 -1.5090636 -1.2566052 -1.1085217 -396.42118 0 1183200 -396.42118 -396.42118 -0.1244118 -0.1836018 -0.10754888 -0.082084707 -396.42118 0 1183295 -396.42118 -396.42118 0.059913808 0.085193149 0.035295897 0.059252377 -396.42118 0 Loop time of 0.811727 on 1 procs for 380 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.419653561 -396.421180147 -396.421180147 Force two-norm initial, final = 0.5032 9.58439e-05 Force max component initial, final = 0.437732 7.43572e-05 Final line search alpha, max atom move = 1 7.43572e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65648 | 0.65648 | 0.65648 | 0.0 | 80.87 Neigh | 0.01779 | 0.01779 | 0.01779 | 0.0 | 2.19 Comm | 0.011962 | 0.011962 | 0.011962 | 0.0 | 1.47 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.05 Other | | 0.125 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183295 -396.49564 -396.49564 -116.02551 300.26685 -164.42327 -483.92011 -396.49564 0 1183300 -396.49651 -396.49651 208.10435 482.67628 210.58781 -68.951048 -396.49651 0 1183400 -396.49702 -396.49702 6.582406 37.503332 12.296175 -30.052289 -396.49702 0 1183500 -396.49704 -396.49704 4.7561318 0.67253007 11.072271 2.5235947 -396.49704 0 1183600 -396.49705 -396.49705 3.8124802 -1.1590886 6.4475992 6.1489301 -396.49705 0 1183700 -396.49705 -396.49705 -0.26018866 -0.41717106 -0.083384824 -0.28001011 -396.49705 0 1183800 -396.49705 -396.49705 -0.0034665894 -0.00038684047 -0.0084833319 -0.0015295958 -396.49705 0 1183806 -396.49705 -396.49705 -0.016903602 0.024575338 -0.031602276 -0.043683866 -396.49705 0 Loop time of 1.06299 on 1 procs for 511 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.495636477 -396.497048028 -396.497048028 Force two-norm initial, final = 0.531956 5.26389e-05 Force max component initial, final = 0.422433 3.81386e-05 Final line search alpha, max atom move = 1 3.81386e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8273 | 0.8273 | 0.8273 | 0.0 | 77.83 Neigh | 0.077975 | 0.077975 | 0.077975 | 0.0 | 7.34 Comm | 0.037337 | 0.037337 | 0.037337 | 0.0 | 3.51 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.016269 | 0.016269 | 0.016269 | 0.0 | 1.53 Other | | 0.104 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183806 -396.57038 -396.57038 19.873659 464.02376 -188.55468 -215.84811 -396.57038 0 1183900 -396.57075 -396.57075 0.17804147 0.19319834 0.1066054 0.23432068 -396.57075 0 1184000 -396.57075 -396.57075 1.4038306 1.0204711 1.9531072 1.2379134 -396.57075 0 1184100 -396.57075 -396.57075 0.42652721 -0.0024386422 0.70449639 0.57752389 -396.57075 0 1184200 -396.57075 -396.57075 -0.0007608413 0.045433483 -0.049295198 0.001579191 -396.57075 0 1184300 -396.57075 -396.57075 -1.1849131e-07 9.4419616e-06 -1.3345212e-05 3.5477764e-06 -396.57075 0 1184400 -396.57075 -396.57075 2.0110223e-09 1.2520414e-08 -1.1382837e-08 4.89549e-09 -396.57075 0 1184408 -396.57075 -396.57075 1.8243002e-10 1.8006848e-08 -4.7669595e-09 -1.2692598e-08 -396.57075 0 Loop time of 0.876701 on 1 procs for 602 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 = -396.570384136 -396.570751082 -396.570751082 Force two-norm initial, final = 0.479658 3.6028e-11 Force max component initial, final = 0.405004 1.57113e-11 Final line search alpha, max atom move = 1 1.57113e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75985 | 0.75985 | 0.75985 | 0.0 | 86.67 Neigh | 0.017612 | 0.017612 | 0.017612 | 0.0 | 2.01 Comm | 0.019491 | 0.019491 | 0.019491 | 0.0 | 2.22 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.08 Other | | 0.07888 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1184408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184408 -396.62941 -396.62941 133.75125 577.15666 -200.75552 24.852624 -396.62941 0 1184500 -396.62954 -396.62954 -0.14032541 1.0615651 -1.6669453 0.18440393 -396.62954 0 1184600 -396.62954 -396.62954 -0.003688676 -0.024656556 0.029255703 -0.015665174 -396.62954 0 1184700 -396.62954 -396.62954 -0.013629884 -0.047003155 -0.1128604 0.11897391 -396.62954 0 1184800 -396.62954 -396.62954 -0.00016412764 -0.00014661374 -0.00014981879 -0.00019595039 -396.62954 0 1184900 -396.62954 -396.62954 5.5364538e-07 6.5763969e-07 4.3809748e-07 5.6519896e-07 -396.62954 0 1184983 -396.62954 -396.62954 -2.1560738e-08 3.0291047e-09 -1.5760016e-10 -6.7553718e-08 -396.62954 0 Loop time of 1.17886 on 1 procs for 575 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.629408028 -396.629538604 -396.629538604 Force two-norm initial, final = 0.534028 5.91253e-11 Force max component initial, final = 0.503745 5.89688e-11 Final line search alpha, max atom move = 1 5.89688e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98256 | 0.98256 | 0.98256 | 0.0 | 83.35 Neigh | 0.017046 | 0.017046 | 0.017046 | 0.0 | 1.45 Comm | 0.035889 | 0.035889 | 0.035889 | 0.0 | 3.04 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.05 Other | | 0.1426 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184983 -396.66717 -396.66717 140.62354 543.55822 -223.88835 102.20075 -396.66717 0 1185000 -396.66733 -396.66733 4.3265326 23.285307 -38.595293 28.289583 -396.66733 0 1185100 -396.66733 -396.66733 -4.6302769 -0.23878637 -7.7123895 -5.9396547 -396.66733 0 1185200 -396.66734 -396.66734 0.91699848 2.3536841 -0.19992059 0.59723198 -396.66734 0 1185300 -396.66734 -396.66734 -0.43507825 -0.16980444 0.20349923 -1.3389296 -396.66734 0 1185400 -396.66734 -396.66734 -0.038855004 -0.026562796 -0.063713079 -0.026289138 -396.66734 0 1185500 -396.66734 -396.66734 0.00092076693 0.0028157729 0.011859241 -0.011912713 -396.66734 0 1185600 -396.66734 -396.66734 0.00038289106 1.5848533e-05 0.00050171636 0.00063110828 -396.66734 0 1185664 -396.66734 -396.66734 5.8196361e-05 5.0232261e-05 7.0513389e-05 5.3843434e-05 -396.66734 0 Loop time of 1.28061 on 1 procs for 681 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.667171405 -396.667335701 -396.667335701 Force two-norm initial, final = 0.521567 9.67701e-08 Force max component initial, final = 0.474465 6.15721e-08 Final line search alpha, max atom move = 1 6.15721e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1031 | 1.1031 | 1.1031 | 0.0 | 86.14 Neigh | 0.0114 | 0.0114 | 0.0114 | 0.0 | 0.89 Comm | 0.018542 | 0.018542 | 0.018542 | 0.0 | 1.45 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.05 Other | | 0.1468 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1185664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185664 -396.68258 -396.68258 90.38234 420.55991 -258.35927 108.94639 -396.68258 0 1185700 -396.68272 -396.68272 4.5583309 1.4522388 12.162389 0.060364548 -396.68272 0 1185800 -396.68272 -396.68272 0.072224336 0.038180444 0.079575687 0.098916877 -396.68272 0 1185900 -396.68272 -396.68272 0.0019757511 0.0081640209 -0.004959165 0.0027223975 -396.68272 0 1186000 -396.68272 -396.68272 -1.9413432e-05 -9.7532733e-05 5.6104524e-05 -1.6812089e-05 -396.68272 0 1186100 -396.68272 -396.68272 -2.029319e-08 1.9338076e-10 3.3631707e-09 -6.443612e-08 -396.68272 0 1186200 -396.68272 -396.68272 -4.8457941e-10 4.3958208e-09 -5.4231483e-09 -4.2641067e-10 -396.68272 0 1186268 -396.68272 -396.68272 4.0949363e-10 3.1153404e-10 1.9433824e-10 7.226086e-10 -396.68272 0 Loop time of 1.15242 on 1 procs for 604 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.682582639 -396.682720409 -396.682720409 Force two-norm initial, final = 0.441924 1.30621e-12 Force max component initial, final = 0.36714 6.30843e-13 Final line search alpha, max atom move = 1 6.30843e-13 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98288 | 0.98288 | 0.98288 | 0.0 | 85.29 Neigh | 0.0059428 | 0.0059428 | 0.0059428 | 0.0 | 0.52 Comm | 0.039946 | 0.039946 | 0.039946 | 0.0 | 3.47 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.05 Other | | 0.1229 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1186268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186268 -396.67608 -396.67608 57.654213 295.33948 -258.39317 136.01633 -396.67608 0 1186300 -396.67621 -396.67621 4.3059884 10.166709 10.516789 -7.7655324 -396.67621 0 1186400 -396.67623 -396.67623 -1.7755773 -11.80137 1.745749 4.7288888 -396.67623 0 1186500 -396.67623 -396.67623 -0.2436356 0.071287269 0.42153835 -1.2237324 -396.67623 0 1186600 -396.67623 -396.67623 -0.020648993 0.11622911 -0.11608965 -0.062086445 -396.67623 0 1186700 -396.67623 -396.67623 -2.3485084e-05 -0.0010781673 0.0020513238 -0.0010436118 -396.67623 0 1186800 -396.67623 -396.67623 -5.8832991e-06 -5.0447007e-06 -2.9203356e-06 -9.684861e-06 -396.67623 0 1186900 -396.67623 -396.67623 4.6595123e-09 3.0441731e-09 3.0742316e-08 -1.9807952e-08 -396.67623 0 1186985 -396.67623 -396.67623 -2.0497187e-09 9.9613332e-10 -3.7334062e-09 -3.4118834e-09 -396.67623 0 Loop time of 1.16875 on 1 procs for 717 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 = -396.676084264 -396.676229932 -396.676229932 Force two-norm initial, final = 0.363701 6.00706e-12 Force max component initial, final = 0.257845 3.26035e-12 Final line search alpha, max atom move = 1 3.26035e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94593 | 0.94593 | 0.94593 | 0.0 | 80.94 Neigh | 0.073209 | 0.073209 | 0.073209 | 0.0 | 6.26 Comm | 0.020794 | 0.020794 | 0.020794 | 0.0 | 1.78 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.016361 | 0.016361 | 0.016361 | 0.0 | 1.40 Other | | 0.1123 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186985 -396.64859 -396.64859 53.112249 177.70301 -224.21973 205.85347 -396.64859 0 1187000 -396.64879 -396.64879 -11.171448 -56.213246 43.096029 -20.397127 -396.64879 0 1187100 -396.64883 -396.64883 -1.034 -2.1346125 3.0843358 -4.0517234 -396.64883 0 1187200 -396.64883 -396.64883 0.22811569 0.10866065 0.31295503 0.26273138 -396.64883 0 1187289 -396.64883 -396.64883 -0.010135491 -0.012762334 0.0070426791 -0.024686817 -396.64883 0 Loop time of 0.606104 on 1 procs for 304 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.648589597 -396.648827337 -396.648827337 Force two-norm initial, final = 0.310722 3.26859e-05 Force max component initial, final = 0.195766 2.15527e-05 Final line search alpha, max atom move = 1 2.15527e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46578 | 0.46578 | 0.46578 | 0.0 | 76.85 Neigh | 0.033034 | 0.033034 | 0.033034 | 0.0 | 5.45 Comm | 0.025198 | 0.025198 | 0.025198 | 0.0 | 4.16 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.05 Other | | 0.08172 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1187289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187289 -396.60035 -396.60035 50.40229 53.341686 -176.23605 274.10123 -396.60035 0 1187300 -396.60061 -396.60061 -3.3139698 -14.592143 -3.761528 8.4117622 -396.60061 0 1187400 -396.60066 -396.60066 -10.776369 -14.247907 -2.0621672 -16.019032 -396.60066 0 1187500 -396.60068 -396.60068 -3.4733086 -1.3067351 -2.5824706 -6.5307202 -396.60068 0 1187600 -396.60068 -396.60068 -5.8501032 -9.3566034 -2.0443782 -6.149328 -396.60068 0 1187700 -396.60069 -396.60069 0.57685692 2.5074279 -1.6880571 0.91119994 -396.60069 0 1187800 -396.60069 -396.60069 3.7867571e-06 6.7896827e-06 1.3613229e-05 -9.0426406e-06 -396.60069 0 1187900 -396.60069 -396.60069 -4.8634467e-08 -5.0269889e-08 -4.9528033e-08 -4.6105478e-08 -396.60069 0 1188000 -396.60069 -396.60069 1.5238996e-09 -3.4841215e-10 -8.6222574e-10 5.7823366e-09 -396.60069 0 1188029 -396.60069 -396.60069 5.0876247e-09 4.5138448e-09 5.1864101e-09 5.5626193e-09 -396.60069 0 Loop time of 1.50634 on 1 procs for 740 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 = -396.600352617 -396.600686724 -396.600686724 Force two-norm initial, final = 0.293718 9.18562e-12 Force max component initial, final = 0.239334 4.85657e-12 Final line search alpha, max atom move = 1 4.85657e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2747 | 1.2747 | 1.2747 | 0.0 | 84.62 Neigh | 0.046848 | 0.046848 | 0.046848 | 0.0 | 3.11 Comm | 0.070526 | 0.070526 | 0.070526 | 0.0 | 4.68 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.05 Other | | 0.1134 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188029 -396.53084 -396.53084 32.256767 -87.044765 -127.97886 311.79392 -396.53084 0 1188100 -396.53122 -396.53122 13.350207 4.1047948 35.351259 0.59456755 -396.53122 0 1188200 -396.53122 -396.53122 -0.78388267 -2.419977 -0.63667426 0.70500328 -396.53122 0 1188300 -396.53122 -396.53122 -0.066941868 0.43181068 -1.1502001 0.5175638 -396.53122 0 1188400 -396.53122 -396.53122 -0.38477799 -0.39227334 -0.43974903 -0.32231158 -396.53122 0 1188500 -396.53122 -396.53122 0.0021826878 0.022213634 -0.028825912 0.013160342 -396.53122 0 1188600 -396.53122 -396.53122 1.761106e-06 -1.8444425e-05 2.7986851e-05 -4.2591079e-06 -396.53122 0 1188700 -396.53122 -396.53122 -2.7751975e-06 -8.8071347e-06 -1.3217795e-06 1.8033216e-06 -396.53122 0 1188800 -396.53122 -396.53122 -1.9251164e-08 -2.3341274e-08 -2.052079e-08 -1.3891429e-08 -396.53122 0 1188865 -396.53122 -396.53122 5.1896668e-09 1.0297015e-09 1.2484152e-08 2.0551468e-09 -396.53122 0 Loop time of 1.54374 on 1 procs for 836 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.530844724 -396.531222701 -396.531222701 Force two-norm initial, final = 0.310552 1.44132e-11 Force max component initial, final = 0.272263 1.09025e-11 Final line search alpha, max atom move = 1 1.09025e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3152 | 1.3152 | 1.3152 | 0.0 | 85.20 Neigh | 0.071863 | 0.071863 | 0.071863 | 0.0 | 4.66 Comm | 0.022805 | 0.022805 | 0.022805 | 0.0 | 1.48 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.05 Other | | 0.1329 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188865 -396.43989 -396.43989 26.523072 -212.92081 -80.025002 372.51503 -396.43989 0 1188900 -396.44044 -396.44044 -19.761427 26.65139 -77.158463 -8.777207 -396.44044 0 1189000 -396.44046 -396.44046 -4.5119191 -0.34067013 -7.24839 -5.9466972 -396.44046 0 1189100 -396.44046 -396.44046 -1.4434334 -2.3857451 -2.3081586 0.36360347 -396.44046 0 1189200 -396.44046 -396.44046 -0.86914744 -0.017552075 -0.98803489 -1.6018553 -396.44046 0 1189300 -396.44046 -396.44046 -0.066478651 -0.054684764 -0.018513684 -0.12623751 -396.44046 0 1189400 -396.44046 -396.44046 -0.0017536074 -0.0029422134 -0.0013249201 -0.00099368864 -396.44046 0 1189500 -396.44046 -396.44046 -1.9428397e-05 -4.7636653e-05 -2.3092381e-05 1.2443842e-05 -396.44046 0 1189600 -396.44046 -396.44046 1.7518711e-07 2.0093773e-07 6.020703e-07 -2.7744671e-07 -396.44046 0 1189672 -396.44046 -396.44046 3.7394848e-09 4.243263e-09 3.1739846e-09 3.8012069e-09 -396.44046 0 Loop time of 1.46449 on 1 procs for 807 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.43989315 -396.440464375 -396.440464375 Force two-norm initial, final = 0.389949 7.82576e-12 Force max component initial, final = 0.325299 3.70617e-12 Final line search alpha, max atom move = 1 3.70617e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2638 | 1.2638 | 1.2638 | 0.0 | 86.29 Neigh | 0.038701 | 0.038701 | 0.038701 | 0.0 | 2.64 Comm | 0.02193 | 0.02193 | 0.02193 | 0.0 | 1.50 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.05 Other | | 0.1391 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189672 -396.33069 -396.33069 66.737922 -293.25162 -30.859411 524.32479 -396.33069 0 1189700 -396.33198 -396.33198 -0.37596287 23.853469 1.2313112 -26.212669 -396.33198 0 1189800 -396.33209 -396.33209 5.4995319 -1.4542285 8.3201957 9.6326286 -396.33209 0 1189900 -396.33209 -396.33209 6.1223795 3.0942174 8.2828721 6.990049 -396.33209 0 1190000 -396.33209 -396.33209 0.26138445 0.650798 -0.31642258 0.44977795 -396.33209 0 1190053 -396.33209 -396.33209 0.00053355832 -0.018053187 0.0030918786 0.016561983 -396.33209 0 Loop time of 0.778303 on 1 procs for 381 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 = -396.330687517 -396.33209438 -396.33209438 Force two-norm initial, final = 0.541588 3.21634e-05 Force max component initial, final = 0.457884 1.57705e-05 Final line search alpha, max atom move = 1 1.57705e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60915 | 0.60915 | 0.60915 | 0.0 | 78.27 Neigh | 0.067134 | 0.067134 | 0.067134 | 0.0 | 8.63 Comm | 0.012001 | 0.012001 | 0.012001 | 0.0 | 1.54 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.05 Other | | 0.08957 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190053 -396.21208 -396.21208 111.03108 -352.38084 2.8585406 682.61555 -396.21208 0 1190100 -396.21475 -396.21475 -20.341915 -29.144079 -26.618651 -5.2630148 -396.21475 0 1190200 -396.21481 -396.21481 -1.4068077 12.206592 -0.53549981 -15.891516 -396.21481 0 1190300 -396.21482 -396.21482 1.336659 0.90575049 1.7406739 1.3635525 -396.21482 0 1190400 -396.21482 -396.21482 0.1315262 0.31049656 -0.10802884 0.19211089 -396.21482 0 1190500 -396.21482 -396.21482 0.00862226 0.0070130079 0.0070240272 0.011829745 -396.21482 0 1190600 -396.21482 -396.21482 0.00095714576 0.0012078933 0.0034610443 -0.0017975003 -396.21482 0 1190700 -396.21482 -396.21482 -3.4661557e-05 6.3841194e-05 -1.5287451e-05 -0.00015253841 -396.21482 0 1190800 -396.21482 -396.21482 -7.5477091e-07 -1.2072785e-06 -2.106481e-06 1.0494467e-06 -396.21482 0 1190900 -396.21482 -396.21482 6.1454144e-09 -2.8234006e-09 1.053461e-08 1.0725033e-08 -396.21482 0 1190937 -396.21482 -396.21482 1.0252246e-09 -9.7425251e-10 1.689798e-10 3.8809464e-09 -396.21482 0 Loop time of 1.58161 on 1 procs for 884 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 = -396.21207867 -396.214817931 -396.214817931 Force two-norm initial, final = 0.695874 3.7104e-12 Force max component initial, final = 0.596166 3.38875e-12 Final line search alpha, max atom move = 1 3.38875e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3289 | 1.3289 | 1.3289 | 0.0 | 84.02 Neigh | 0.0652 | 0.0652 | 0.0652 | 0.0 | 4.12 Comm | 0.025851 | 0.025851 | 0.025851 | 0.0 | 1.63 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.05 Other | | 0.1606 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190937 -396.27027 -396.27027 -16.228972 -29.517173 255.74287 -274.91261 -396.27027 0 1191000 -396.27072 -396.27072 -2.1167212 10.981743 -1.9628134 -15.369093 -396.27072 0 1191100 -396.27073 -396.27073 0.84354813 0.611215 2.8355158 -0.91608635 -396.27073 0 1191200 -396.27073 -396.27073 0.16011636 -0.16456633 0.85488984 -0.20997442 -396.27073 0 1191300 -396.27073 -396.27073 -1.1167348 -0.88181997 -1.3422647 -1.1261197 -396.27073 0 1191400 -396.27073 -396.27073 -0.018878729 -0.020716618 -0.01634297 -0.019576598 -396.27073 0 1191500 -396.27073 -396.27073 5.4515585e-05 8.4173523e-05 7.3808102e-05 5.5651301e-06 -396.27073 0 1191600 -396.27073 -396.27073 -4.4370018e-07 1.8864505e-06 -6.7403712e-06 3.5228201e-06 -396.27073 0 1191700 -396.27073 -396.27073 6.4807723e-10 -1.7018673e-08 1.0544203e-07 -8.6479123e-08 -396.27073 0 1191800 -396.27073 -396.27073 -1.9009406e-10 -3.1318407e-10 -3.7112477e-09 3.4541496e-09 -396.27073 0 1191819 -396.27073 -396.27073 4.5612816e-09 2.5662803e-09 5.2597924e-09 5.8577723e-09 -396.27073 0 Loop time of 1.29968 on 1 procs for 882 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 = -396.270268655 -396.270733305 -396.270733305 Force two-norm initial, final = 0.337421 7.61497e-12 Force max component initial, final = 0.240131 5.11725e-12 Final line search alpha, max atom move = 1 5.11725e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1121 | 1.1121 | 1.1121 | 0.0 | 85.57 Neigh | 0.026527 | 0.026527 | 0.026527 | 0.0 | 2.04 Comm | 0.05915 | 0.05915 | 0.05915 | 0.0 | 4.55 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.08 Other | | 0.1007 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 58 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 : 1191819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191819 -396.15522 -396.15522 109.22869 -381.39578 55.221412 653.86044 -396.15522 0 1191900 -396.15779 -396.15779 10.56819 5.5082197 7.7710306 18.42532 -396.15779 0 1192000 -396.15781 -396.15781 0.66253415 -1.3361885 1.3937121 1.9300788 -396.15781 0 1192100 -396.15781 -396.15781 0.83203265 -0.1625774 1.5995473 1.0591281 -396.15781 0 1192200 -396.15781 -396.15781 0.06143939 0.042779386 0.12755096 0.013987824 -396.15781 0 1192300 -396.15781 -396.15781 0.014216242 -0.10161717 0.043481267 0.10078463 -396.15781 0 1192400 -396.15781 -396.15781 0.0061381647 0.024825117 -0.031485921 0.025075298 -396.15781 0 1192500 -396.15781 -396.15781 0.00044538654 5.3772062e-05 0.00054596542 0.00073642214 -396.15781 0 1192600 -396.15781 -396.15781 -2.6108274e-07 -5.8354396e-07 -6.3776668e-07 4.3806243e-07 -396.15781 0 1192694 -396.15781 -396.15781 1.6424027e-09 6.7775779e-10 2.2987031e-09 1.9507472e-09 -396.15781 0 Loop time of 1.0721 on 1 procs for 875 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.155222173 -396.157813061 -396.157813061 Force two-norm initial, final = 0.687379 4.59659e-12 Force max component initial, final = 0.571115 2.00787e-12 Final line search alpha, max atom move = 1 2.00787e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90889 | 0.90889 | 0.90889 | 0.0 | 84.78 Neigh | 0.026444 | 0.026444 | 0.026444 | 0.0 | 2.47 Comm | 0.026994 | 0.026994 | 0.026994 | 0.0 | 2.52 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.09 Other | | 0.1086 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 52 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 : 1192694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192694 -396.04436 -396.04436 109.54275 -341.58027 71.021497 599.18702 -396.04436 0 1192700 -396.04605 -396.04605 39.297911 172.17432 -46.303959 -7.9766244 -396.04605 0 1192800 -396.04668 -396.04668 0.81067003 1.6202419 1.7727485 -0.96098035 -396.04668 0 1192900 -396.04668 -396.04668 -0.22904531 -0.42257585 -0.0088577889 -0.25570229 -396.04668 0 1193000 -396.04668 -396.04668 0.042838195 0.038224443 0.048548808 0.041741335 -396.04668 0 1193100 -396.04668 -396.04668 0.0020511027 0.00061486226 0.0030749286 0.0024635172 -396.04668 0 1193200 -396.04668 -396.04668 -7.7814642e-08 5.0859856e-07 2.6583329e-07 -1.0078758e-06 -396.04668 0 1193300 -396.04668 -396.04668 1.036998e-08 2.0561654e-09 9.9462325e-09 1.9107542e-08 -396.04668 0 1193365 -396.04668 -396.04668 8.8582799e-10 2.048791e-09 -7.2418853e-10 1.3328815e-09 -396.04668 0 Loop time of 1.18687 on 1 procs for 671 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.044356337 -396.04667993 -396.04667993 Force two-norm initial, final = 0.629731 2.84581e-12 Force max component initial, final = 0.523431 1.79045e-12 Final line search alpha, max atom move = 1 1.79045e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9791 | 0.9791 | 0.9791 | 0.0 | 82.49 Neigh | 0.052353 | 0.052353 | 0.052353 | 0.0 | 4.41 Comm | 0.033774 | 0.033774 | 0.033774 | 0.0 | 2.85 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.06 Other | | 0.1207 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193365 -395.94186 -395.94186 129.91276 -248.51407 86.183947 552.0684 -395.94186 0 1193400 -395.9438 -395.9438 0.68796422 1.844011 9.6764844 -9.4566028 -395.9438 0 1193500 -395.94389 -395.94389 0.8191474 0.26414261 6.2829498 -4.0896502 -395.94389 0 1193600 -395.94389 -395.94389 -0.27901909 -0.48539421 -0.35440183 0.0027387752 -395.94389 0 1193700 -395.94389 -395.94389 -0.087201042 -0.16978839 -0.20685125 0.11503652 -395.94389 0 1193800 -395.94389 -395.94389 0.0001804259 -0.0046803361 -0.001408901 0.0066305149 -395.94389 0 1193900 -395.94389 -395.94389 -3.7109451e-06 -1.6047668e-06 -8.976691e-06 -5.5137752e-07 -395.94389 0 1193954 -395.94389 -395.94389 1.4686692e-08 -7.8612667e-08 1.3541445e-07 -1.2741709e-08 -395.94389 0 Loop time of 0.815924 on 1 procs for 589 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 = -395.941861037 -395.94389148 -395.94389148 Force two-norm initial, final = 0.557454 1.58235e-10 Force max component initial, final = 0.48234 1.18322e-10 Final line search alpha, max atom move = 1 1.18322e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68928 | 0.68928 | 0.68928 | 0.0 | 84.48 Neigh | 0.025285 | 0.025285 | 0.025285 | 0.0 | 3.10 Comm | 0.036275 | 0.036275 | 0.036275 | 0.0 | 4.45 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.09 Other | | 0.06422 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193954 -395.85419 -395.85419 125.50415 -192.66038 81.435573 487.73726 -395.85419 0 1194000 -395.85572 -395.85572 8.9283068 -1.4573653 11.457067 16.785219 -395.85572 0 1194100 -395.85575 -395.85575 -0.13895393 -0.22219291 0.52741458 -0.72208347 -395.85575 0 1194200 -395.85576 -395.85576 -0.095013586 -0.13225404 0.18202744 -0.33481415 -395.85576 0 1194300 -395.85576 -395.85576 -0.0072151383 -0.033264348 0.0038406913 0.0077782415 -395.85576 0 1194400 -395.85576 -395.85576 -8.3006484e-06 -6.9015677e-06 -1.0403502e-05 -7.5968754e-06 -395.85576 0 1194500 -395.85576 -395.85576 -1.1672807e-08 -8.4901255e-09 -1.1749644e-08 -1.4778652e-08 -395.85576 0 1194544 -395.85576 -395.85576 1.6328937e-09 2.9994235e-09 1.8929608e-09 6.2967986e-12 -395.85576 0 Loop time of 1.18324 on 1 procs for 590 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 = -395.854194447 -395.855755266 -395.855755266 Force two-norm initial, final = 0.483088 6.03805e-12 Force max component initial, final = 0.426208 2.62183e-12 Final line search alpha, max atom move = 1 2.62183e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99376 | 0.99376 | 0.99376 | 0.0 | 83.99 Neigh | 0.082985 | 0.082985 | 0.082985 | 0.0 | 7.01 Comm | 0.042356 | 0.042356 | 0.042356 | 0.0 | 3.58 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.05 Other | | 0.06341 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194544 -395.78516 -395.78516 63.160955 -256.61398 62.491659 383.60519 -395.78516 0 1194600 -395.78604 -395.78604 -3.4335842 -2.6159475 -11.554668 3.8698626 -395.78604 0 1194700 -395.78606 -395.78606 0.26991515 0.73475211 -1.4754441 1.5504375 -395.78606 0 1194800 -395.78606 -395.78606 -0.069415853 -0.37762041 0.14129537 0.028077476 -395.78606 0 1194900 -395.78606 -395.78606 0.033642088 1.1814684 0.31006776 -1.3906099 -395.78606 0 1195000 -395.78606 -395.78606 0.0011530588 0.0020700778 0.0020823919 -0.00069329317 -395.78606 0 1195061 -395.78606 -395.78606 0.0029067965 0.004760047 -0.00046109747 0.0044214398 -395.78606 0 Loop time of 0.791149 on 1 procs for 517 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 = -395.785157823 -395.78606041 -395.78606041 Force two-norm initial, final = 0.418595 5.70451e-06 Force max component initial, final = 0.335271 4.16146e-06 Final line search alpha, max atom move = 1 4.16146e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63723 | 0.63723 | 0.63723 | 0.0 | 80.54 Neigh | 0.055937 | 0.055937 | 0.055937 | 0.0 | 7.07 Comm | 0.035876 | 0.035876 | 0.035876 | 0.0 | 4.53 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.07 Other | | 0.06145 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1195061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195061 -395.73539 -395.73539 4.4900864 -311.0295 47.443869 277.05589 -395.73539 0 1195100 -395.73578 -395.73578 5.399658 36.683838 -15.991761 -4.4931034 -395.73578 0 1195200 -395.7358 -395.7358 0.1714169 -0.065196293 1.3429101 -0.76346308 -395.7358 0 1195300 -395.7358 -395.7358 0.42610422 1.1324189 -0.18898317 0.33487691 -395.7358 0 1195400 -395.7358 -395.7358 0.10533756 -0.076111534 0.14836073 0.24376348 -395.7358 0 1195500 -395.7358 -395.7358 -9.4770669e-05 0.0039757859 -0.0019794509 -0.002280647 -395.7358 0 1195591 -395.7358 -395.7358 0.00019968389 0.00029299645 0.00018708303 0.00011897221 -395.7358 0 Loop time of 1.07467 on 1 procs for 530 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.735388252 -395.735798352 -395.735798352 Force two-norm initial, final = 0.371176 3.29354e-07 Force max component initial, final = 0.271873 2.56174e-07 Final line search alpha, max atom move = 1 2.56174e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96444 | 0.96444 | 0.96444 | 0.0 | 89.74 Neigh | 0.0077164 | 0.0077164 | 0.0077164 | 0.0 | 0.72 Comm | 0.016331 | 0.016331 | 0.016331 | 0.0 | 1.52 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.06 Other | | 0.08542 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1195591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195591 -395.70658 -395.70658 14.468018 -196.72856 34.86298 205.26963 -395.70658 0 1195600 -395.70668 -395.70668 30.354467 6.3114901 53.215514 31.536397 -395.70668 0 1195700 -395.70675 -395.70675 0.14650062 -0.0059551417 -0.37286692 0.81832391 -395.70675 0 1195800 -395.70675 -395.70675 0.010001208 0.031005177 0.0085960027 -0.0095975551 -395.70675 0 1195900 -395.70675 -395.70675 0.025935036 -0.072636331 0.070230095 0.080211344 -395.70675 0 1196000 -395.70675 -395.70675 0.0018194928 0.0017571238 0.00044373299 0.0032576216 -395.70675 0 1196100 -395.70675 -395.70675 3.190259e-07 -1.249085e-05 -4.4035301e-06 1.7851457e-05 -395.70675 0 1196200 -395.70675 -395.70675 -1.55893e-08 -8.2138869e-09 7.3189414e-09 -4.5872954e-08 -395.70675 0 1196285 -395.70675 -395.70675 -2.4139631e-09 -8.0888129e-09 4.2875102e-09 -3.4405866e-09 -395.70675 0 Loop time of 0.961317 on 1 procs for 694 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 = -395.70657861 -395.706750391 -395.706750391 Force two-norm initial, final = 0.252582 9.14993e-12 Force max component initial, final = 0.179438 7.07213e-12 Final line search alpha, max atom move = 1 7.07213e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82372 | 0.82372 | 0.82372 | 0.0 | 85.69 Neigh | 0.0070682 | 0.0070682 | 0.0070682 | 0.0 | 0.74 Comm | 0.056606 | 0.056606 | 0.056606 | 0.0 | 5.89 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.07 Other | | 0.07307 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1196285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196285 -395.701 -395.701 50.17914 -6.1366465 21.021792 135.65227 -395.701 0 1196300 -395.70103 -395.70103 1.9703168 6.398848 24.322497 -24.810395 -395.70103 0 1196400 -395.70104 -395.70104 1.6045953 1.6518733 3.6695652 -0.50765274 -395.70104 0 1196500 -395.70104 -395.70104 0.6750543 -0.90843303 1.6581987 1.2753972 -395.70104 0 1196600 -395.70104 -395.70104 0.84294621 0.2708143 1.2118983 1.046126 -395.70104 0 1196700 -395.70104 -395.70104 -0.021214889 -0.014401473 -0.010844261 -0.038398931 -395.70104 0 1196800 -395.70104 -395.70104 -0.0075696983 -0.0035895333 0.0043837671 -0.023503329 -395.70104 0 1196900 -395.70104 -395.70104 -1.2819106e-05 0.00013717931 3.4130106e-05 -0.00020976673 -395.70104 0 1197000 -395.70104 -395.70104 -2.4316648e-06 -1.7375761e-05 -9.998489e-06 2.0079256e-05 -395.70104 0 1197100 -395.70104 -395.70104 -4.9343914e-09 -3.7343085e-08 4.7505705e-08 -2.4965794e-08 -395.70104 0 1197200 -395.70104 -395.70104 -2.2224749e-09 -1.2534455e-09 -2.5625437e-09 -2.8514356e-09 -395.70104 0 1197219 -395.70104 -395.70104 -2.4885603e-09 -1.8797632e-09 -2.0182697e-09 -3.5676482e-09 -395.70104 0 Loop time of 1.76858 on 1 procs for 934 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.700996016 -395.701044175 -395.701044175 Force two-norm initial, final = 0.121001 4.16368e-12 Force max component initial, final = 0.118588 3.1188e-12 Final line search alpha, max atom move = 1 3.1188e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5978 | 1.5978 | 1.5978 | 0.0 | 90.34 Neigh | 0.0089765 | 0.0089765 | 0.0089765 | 0.0 | 0.51 Comm | 0.041085 | 0.041085 | 0.041085 | 0.0 | 2.32 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.05 Other | | 0.1197 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1197219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197219 -395.71924 -395.71924 73.495767 175.1905 4.7639421 40.532863 -395.71924 0 1197300 -395.71927 -395.71927 4.4299476 4.3207726 4.1545772 4.8144931 -395.71927 0 1197400 -395.71927 -395.71927 -1.278459 -0.74222478 -1.4056473 -1.6875048 -395.71927 0 1197500 -395.71927 -395.71927 0.31984466 0.48274897 0.26293523 0.21384976 -395.71927 0 1197600 -395.71927 -395.71927 0.061396685 0.08435898 0.010372313 0.089458762 -395.71927 0 1197700 -395.71927 -395.71927 -4.4425778e-05 0.043104654 -0.014230942 -0.02900699 -395.71927 0 1197800 -395.71927 -395.71927 9.1192714e-05 0.029968453 -0.015338439 -0.014356436 -395.71927 0 1197900 -395.71927 -395.71927 0.00012256351 -0.0011088066 0.00078327129 0.0006932258 -395.71927 0 1197935 -395.71927 -395.71927 0.0024371767 0.0023451788 0.0025297445 0.0024366068 -395.71927 0 Loop time of 1.41485 on 1 procs for 716 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.71923525 -395.719266036 -395.719266036 Force two-norm initial, final = 0.158501 3.69709e-06 Force max component initial, final = 0.15316 2.21182e-06 Final line search alpha, max atom move = 1 2.21182e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2529 | 1.2529 | 1.2529 | 0.0 | 88.55 Neigh | 0.0046859 | 0.0046859 | 0.0046859 | 0.0 | 0.33 Comm | 0.031379 | 0.031379 | 0.031379 | 0.0 | 2.22 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.05 Other | | 0.125 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1197935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197935 -395.76021 -395.76021 50.270904 268.38119 -15.258849 -102.30963 -395.76021 0 1198000 -395.76042 -395.76042 -3.5765193 3.2612213 -1.2278358 -12.762944 -395.76042 0 1198100 -395.76042 -395.76042 0.57897178 2.2156779 -0.0081780327 -0.4705845 -395.76042 0 1198200 -395.76042 -395.76042 -0.059438757 -2.2041773 0.1168303 1.9090307 -395.76042 0 1198300 -395.76042 -395.76042 -0.01365258 -0.04411214 -0.010804252 0.013958653 -395.76042 0 1198400 -395.76042 -395.76042 -0.031932364 0.020117743 -0.10198173 -0.013933105 -395.76042 0 1198500 -395.76042 -395.76042 -0.014183976 -0.0054183112 -0.0053907325 -0.031742886 -395.76042 0 1198600 -395.76042 -395.76042 -0.044368127 -0.0078293768 -0.055252862 -0.070022142 -395.76042 0 1198700 -395.76042 -395.76042 -0.00065088676 -0.00069600977 -0.00064272163 -0.00061392888 -395.76042 0 1198800 -395.76042 -395.76042 -1.4183414e-08 -1.3052269e-07 -4.0096831e-07 4.8894076e-07 -395.76042 0 1198833 -395.76042 -395.76042 1.2715282e-08 7.805276e-09 1.8591584e-08 1.1748987e-08 -395.76042 0 Loop time of 1.58807 on 1 procs for 898 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.760208143 -395.760421984 -395.760421984 Force two-norm initial, final = 0.256179 2.19138e-11 Force max component initial, final = 0.234643 1.62552e-11 Final line search alpha, max atom move = 1 1.62552e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3783 | 1.3783 | 1.3783 | 0.0 | 86.79 Neigh | 0.037833 | 0.037833 | 0.037833 | 0.0 | 2.38 Comm | 0.041811 | 0.041811 | 0.041811 | 0.0 | 2.63 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.06 Other | | 0.129 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198833 -395.82301 -395.82301 -52.638162 194.53464 -43.892853 -308.55628 -395.82301 0 1198900 -395.82386 -395.82386 20.692413 50.747764 17.669973 -6.340497 -395.82386 0 1199000 -395.82387 -395.82387 1.3777929 1.2864444 4.6568932 -1.809959 -395.82387 0 1199100 -395.82387 -395.82387 0.35643213 -0.23852175 0.50908412 0.798734 -395.82387 0 1199200 -395.82387 -395.82387 -0.14025827 -0.31583611 -0.46927473 0.36433605 -395.82387 0 1199300 -395.82387 -395.82387 0.026721032 0.018006473 0.00024935793 0.061907264 -395.82387 0 1199400 -395.82387 -395.82387 -0.0044495846 -0.0031089536 -0.0030522265 -0.0071875738 -395.82387 0 1199500 -395.82387 -395.82387 0.00022148208 0.00028681772 0.00010200405 0.00027562446 -395.82387 0 1199600 -395.82387 -395.82387 3.8116161e-09 -5.5423787e-09 2.5086928e-08 -8.1097014e-09 -395.82387 0 1199700 -395.82387 -395.82387 1.1815436e-08 1.0185076e-08 1.8361461e-08 6.8997694e-09 -395.82387 0 1199725 -395.82387 -395.82387 -5.7017601e-09 -2.0651446e-08 -1.2964393e-08 1.6510559e-08 -395.82387 0 Loop time of 1.16777 on 1 procs for 892 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 = -395.823012122 -395.823873052 -395.823873052 Force two-norm initial, final = 0.334525 2.82057e-11 Force max component initial, final = 0.269764 1.80506e-11 Final line search alpha, max atom move = 1 1.80506e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0036 | 1.0036 | 1.0036 | 0.0 | 85.94 Neigh | 0.038461 | 0.038461 | 0.038461 | 0.0 | 3.29 Comm | 0.026875 | 0.026875 | 0.026875 | 0.0 | 2.30 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.08 Other | | 0.09769 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199725 -395.90794 -395.90794 -155.93084 115.31367 -73.736002 -509.3702 -395.90794 0 1199800 -395.9098 -395.9098 1.7851274 1.8839476 -2.5770419 6.0484765 -395.9098 0 1199900 -395.90982 -395.90982 -0.63848564 -0.5899404 -0.7246113 -0.60090522 -395.90982 0 1200000 -395.90982 -395.90982 0.029238706 -0.052439593 0.19813794 -0.057982233 -395.90982 0 1200100 -395.90982 -395.90982 0.0012689703 0.00091037086 0.0012436773 0.0016528629 -395.90982 0 1200200 -395.90982 -395.90982 -5.0331595e-07 -2.2734047e-06 5.5236426e-06 -4.7601858e-06 -395.90982 0 1200243 -395.90982 -395.90982 2.2399056e-08 2.0269034e-07 -9.0489878e-08 -4.5003293e-08 -395.90982 0 Loop time of 0.706643 on 1 procs for 518 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 = -395.907938059 -395.909816496 -395.909816496 Force two-norm initial, final = 0.481031 2.63008e-10 Force max component initial, final = 0.445269 1.77124e-10 Final line search alpha, max atom move = 1 1.77124e-10 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54471 | 0.54471 | 0.54471 | 0.0 | 77.08 Neigh | 0.04687 | 0.04687 | 0.04687 | 0.0 | 6.63 Comm | 0.016785 | 0.016785 | 0.016785 | 0.0 | 2.38 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.08 Other | | 0.09761 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200243 -396.01266 -396.01266 -171.2753 186.30823 -78.360364 -621.77377 -396.01266 0 1200300 -396.01512 -396.01512 -29.062434 -50.385371 -15.509998 -21.291933 -396.01512 0 1200400 -396.01522 -396.01522 -7.4253552 -8.3030959 -3.8909299 -10.08204 -396.01522 0 1200500 -396.01523 -396.01523 -0.038149298 0.55912692 -1.1435457 0.46997085 -396.01523 0 1200600 -396.01523 -396.01523 0.00094910518 -0.021346064 0.0056770776 0.018516302 -396.01523 0 1200700 -396.01523 -396.01523 9.897936e-05 3.2879417e-05 0.00014508051 0.00011897816 -396.01523 0 1200730 -396.01523 -396.01523 3.3939139e-06 -8.8550237e-06 3.1011125e-05 -1.197436e-05 -396.01523 0 Loop time of 0.833768 on 1 procs for 487 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 = -396.012656583 -396.015226718 -396.015226718 Force two-norm initial, final = 0.594226 4.13304e-08 Force max component initial, final = 0.543393 2.70965e-08 Final line search alpha, max atom move = 1 2.70965e-08 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63705 | 0.63705 | 0.63705 | 0.0 | 76.41 Neigh | 0.10935 | 0.10935 | 0.10935 | 0.0 | 13.12 Comm | 0.01772 | 0.01772 | 0.01772 | 0.0 | 2.13 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.07 Other | | 0.06898 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200730 -396.13065 -396.13065 -132.08434 320.67728 -60.535571 -656.39472 -396.13065 0 1200800 -396.13341 -396.13341 18.149919 -31.142299 14.559173 71.032882 -396.13341 0 1200900 -396.13344 -396.13344 4.2639189 12.893321 5.7254399 -5.8270039 -396.13344 0 1201000 -396.13345 -396.13345 1.5172102 5.4330717 -0.075756865 -0.80568428 -396.13345 0 1201100 -396.13345 -396.13345 0.0037070971 -0.25671816 0.21650365 0.051335808 -396.13345 0 1201200 -396.13345 -396.13345 0.0023951217 0.0023557974 0.0032408655 0.0015887023 -396.13345 0 1201300 -396.13345 -396.13345 -1.689829e-05 0.00015291676 -0.00022521661 2.1604978e-05 -396.13345 0 1201400 -396.13345 -396.13345 7.3208247e-08 -2.2805634e-09 2.2630936e-07 -4.4040498e-09 -396.13345 0 1201500 -396.13345 -396.13345 2.7650814e-10 2.0815916e-11 1.5623878e-09 -7.5367932e-10 -396.13345 0 1201528 -396.13345 -396.13345 -1.5697129e-09 -6.9191485e-09 -3.8320757e-09 6.0420854e-09 -396.13345 0 Loop time of 1.16349 on 1 procs for 798 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 = -396.1306489 -396.133448086 -396.133448086 Force two-norm initial, final = 0.663848 8.84654e-12 Force max component initial, final = 0.573503 6.04257e-12 Final line search alpha, max atom move = 1 6.04257e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99197 | 0.99197 | 0.99197 | 0.0 | 85.26 Neigh | 0.047122 | 0.047122 | 0.047122 | 0.0 | 4.05 Comm | 0.025905 | 0.025905 | 0.025905 | 0.0 | 2.23 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.08 Other | | 0.09744 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201528 -396.2537 -396.2537 -94.630217 408.10974 -38.761963 -653.23843 -396.2537 0 1201600 -396.25645 -396.25645 16.38216 -8.9088946 18.183239 39.872134 -396.25645 0 1201700 -396.2565 -396.2565 1.9903164 -5.4033936 -1.8832431 13.257586 -396.2565 0 1201800 -396.2565 -396.2565 -1.6138732 -2.8691702 0.056871996 -2.0293213 -396.2565 0 1201900 -396.2565 -396.2565 -0.063637979 -0.21112577 -0.001352255 0.021564086 -396.2565 0 1202000 -396.2565 -396.2565 -0.05449081 -0.024818001 0.18851138 -0.32716581 -396.2565 0 1202100 -396.2565 -396.2565 -0.0019671563 -0.0010050896 -0.011042953 0.0061465732 -396.2565 0 1202200 -396.2565 -396.2565 -0.004147192 0.00090501285 0.00023879937 -0.013585388 -396.2565 0 1202300 -396.2565 -396.2565 -2.8125296e-06 -1.8829412e-05 1.2092585e-05 -1.7007625e-06 -396.2565 0 1202400 -396.2565 -396.2565 -5.0870732e-08 -1.0149663e-07 -5.8733427e-08 7.6178613e-09 -396.2565 0 1202465 -396.2565 -396.2565 -2.7651124e-09 -2.8861801e-09 -2.6964252e-09 -2.7127319e-09 -396.2565 0 Loop time of 1.95348 on 1 procs for 937 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.253695588 -396.256500715 -396.256500715 Force two-norm initial, final = 0.697046 4.99282e-12 Force max component initial, final = 0.570628 2.51997e-12 Final line search alpha, max atom move = 1 2.51997e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6683 | 1.6683 | 1.6683 | 0.0 | 85.40 Neigh | 0.070028 | 0.070028 | 0.070028 | 0.0 | 3.58 Comm | 0.042833 | 0.042833 | 0.042833 | 0.0 | 2.19 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.013196 | 0.013196 | 0.013196 | 0.0 | 0.68 Other | | 0.159 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202465 -396.37452 -396.37452 -74.198336 391.5374 -25.248196 -588.88422 -396.37452 0 1202500 -396.37655 -396.37655 -80.041035 -94.280839 -108.76385 -37.078415 -396.37655 0 1202600 -396.37666 -396.37666 -4.4780733 -4.2328465 -8.7201962 -0.4811774 -396.37666 0 1202700 -396.37666 -396.37666 -0.041931934 -0.20020885 0.10862213 -0.034209075 -396.37666 0 1202800 -396.37666 -396.37666 -0.53593373 -0.76723376 -0.38164197 -0.45892545 -396.37666 0 1202900 -396.37666 -396.37666 0.00094054242 -0.07520241 0.12809172 -0.050067682 -396.37666 0 1203000 -396.37666 -396.37666 -3.384395e-05 -0.00011079719 -0.00027336054 0.00028262588 -396.37666 0 1203100 -396.37666 -396.37666 -0.00010137594 -7.3797509e-05 -0.00015014344 -8.0186869e-05 -396.37666 0 1203200 -396.37666 -396.37666 4.6385397e-07 8.400781e-07 1.5711875e-07 3.9436506e-07 -396.37666 0 1203237 -396.37666 -396.37666 8.4667241e-09 -5.3209071e-08 6.470793e-08 1.3901312e-08 -396.37666 0 Loop time of 1.09747 on 1 procs for 772 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 = -396.374523655 -396.376660577 -396.376660577 Force two-norm initial, final = 0.639311 1.04245e-10 Force max component initial, final = 0.514331 5.65159e-11 Final line search alpha, max atom move = 1 5.65159e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87525 | 0.87525 | 0.87525 | 0.0 | 79.75 Neigh | 0.051735 | 0.051735 | 0.051735 | 0.0 | 4.71 Comm | 0.021628 | 0.021628 | 0.021628 | 0.0 | 1.97 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.07 Other | | 0.1479 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 41 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 : 1203237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203237 -396.48296 -396.48296 -2.2178305 363.42035 15.229039 -385.30288 -396.48296 0 1203300 -396.4837 -396.4837 -15.590069 -11.47699 -21.200657 -14.092559 -396.4837 0 1203400 -396.48374 -396.48374 -0.074033077 -0.14237575 -0.23900167 0.15927819 -396.48374 0 1203500 -396.48374 -396.48374 -0.013131646 0.16985658 0.011440916 -0.22069243 -396.48374 0 1203600 -396.48374 -396.48374 0.010970169 0.033567969 -0.0073412871 0.006683824 -396.48374 0 1203700 -396.48374 -396.48374 -9.2195861e-06 -5.9581274e-05 4.0742434e-05 -8.8199189e-06 -396.48374 0 1203800 -396.48374 -396.48374 4.9724025e-09 1.2207837e-09 1.3453196e-08 2.4322754e-10 -396.48374 0 1203802 -396.48374 -396.48374 3.3010982e-10 6.180979e-10 -2.545686e-09 2.9179176e-09 -396.48374 0 Loop time of 1.17631 on 1 procs for 565 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 = -396.482960723 -396.483736846 -396.483736846 Force two-norm initial, final = 0.472927 5.12768e-12 Force max component initial, final = 0.336487 2.54874e-12 Final line search alpha, max atom move = 1 2.54874e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97465 | 0.97465 | 0.97465 | 0.0 | 82.86 Neigh | 0.066552 | 0.066552 | 0.066552 | 0.0 | 5.66 Comm | 0.02938 | 0.02938 | 0.02938 | 0.0 | 2.50 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.05 Other | | 0.105 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203802 -396.57003 -396.57003 13.967365 275.02938 67.038973 -300.16626 -396.57003 0 1203900 -396.5704 -396.5704 -2.126017 0.51467136 0.041191779 -6.933914 -396.5704 0 1204000 -396.5704 -396.5704 -2.1571949 -1.364833 -2.356172 -2.7505797 -396.5704 0 1204100 -396.5704 -396.5704 -0.21448928 -0.20690684 0.39603019 -0.83259119 -396.5704 0 1204200 -396.5704 -396.5704 -0.00064889919 -0.2398834 -0.06460729 0.30254399 -396.5704 0 1204300 -396.5704 -396.5704 8.7538684e-05 -0.0031990468 0.0038815343 -0.00041987144 -396.5704 0 1204400 -396.5704 -396.5704 3.9514394e-07 2.981696e-06 -6.1275462e-07 -1.1835096e-06 -396.5704 0 1204495 -396.5704 -396.5704 -1.5623492e-06 -2.2110198e-06 -2.0706656e-06 -4.0536236e-07 -396.5704 0 Loop time of 0.853171 on 1 procs for 693 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.570030718 -396.570400012 -396.570400012 Force two-norm initial, final = 0.364933 2.80222e-09 Force max component initial, final = 0.262131 1.93045e-09 Final line search alpha, max atom move = 1 1.93045e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72179 | 0.72179 | 0.72179 | 0.0 | 84.60 Neigh | 0.034042 | 0.034042 | 0.034042 | 0.0 | 3.99 Comm | 0.020002 | 0.020002 | 0.020002 | 0.0 | 2.34 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.08 Other | | 0.07654 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204495 -396.63488 -396.63488 -11.337045 139.65615 115.39622 -289.0635 -396.63488 0 1204500 -396.63507 -396.63507 -12.173988 28.449015 2.4035364 -67.374514 -396.63507 0 1204600 -396.6352 -396.6352 0.09770979 -5.0281936 3.1750974 2.1462255 -396.6352 0 1204700 -396.6352 -396.6352 -1.2575842 -0.91393333 -1.542565 -1.3162543 -396.6352 0 1204800 -396.6352 -396.6352 -0.75944864 -0.67378227 -1.0313904 -0.57317326 -396.6352 0 1204900 -396.6352 -396.6352 -0.047567447 0.0011634483 -0.062863267 -0.081002521 -396.6352 0 1205000 -396.6352 -396.6352 0.00051489119 0.00045863122 0.00059178847 0.00049425388 -396.6352 0 1205100 -396.6352 -396.6352 1.2101879e-05 6.0074725e-06 1.6216663e-05 1.4081503e-05 -396.6352 0 1205200 -396.6352 -396.6352 1.320615e-08 4.8740845e-09 -7.4937238e-09 4.2238089e-08 -396.6352 0 1205281 -396.6352 -396.6352 -1.4167473e-09 6.628321e-10 -2.047877e-09 -2.865197e-09 -396.6352 0 Loop time of 1.52628 on 1 procs for 786 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.634877208 -396.635199608 -396.635199608 Force two-norm initial, final = 0.301869 5.32201e-12 Force max component initial, final = 0.252432 2.5025e-12 Final line search alpha, max atom move = 1 2.5025e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.349 | 1.349 | 1.349 | 0.0 | 88.39 Neigh | 0.020976 | 0.020976 | 0.020976 | 0.0 | 1.37 Comm | 0.061415 | 0.061415 | 0.061415 | 0.0 | 4.02 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.05 Other | | 0.09388 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205281 -396.67863 -396.67863 -28.075073 3.250251 163.62542 -251.10089 -396.67863 0 1205300 -396.67885 -396.67885 -3.8393457 -12.374161 -1.8625628 2.7186872 -396.67885 0 1205400 -396.6789 -396.6789 -1.3775014 -1.8333248 -0.60819905 -1.6909802 -396.6789 0 1205500 -396.6789 -396.6789 -0.034991764 -0.095753925 -0.051729106 0.042507738 -396.6789 0 1205600 -396.6789 -396.6789 0.00019733795 6.7317076e-05 0.0011324776 -0.00060778081 -396.6789 0 1205700 -396.6789 -396.6789 1.523884e-08 -2.8067439e-07 3.9577682e-07 -6.9385912e-08 -396.6789 0 1205727 -396.6789 -396.6789 -9.3494316e-08 -1.7101977e-07 -2.4668422e-07 1.3722104e-07 -396.6789 0 Loop time of 0.578026 on 1 procs for 446 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.678630861 -396.678902203 -396.678902203 Force two-norm initial, final = 0.265299 2.92212e-10 Force max component initial, final = 0.219272 2.15381e-10 Final line search alpha, max atom move = 1 2.15381e-10 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49892 | 0.49892 | 0.49892 | 0.0 | 86.31 Neigh | 0.013986 | 0.013986 | 0.013986 | 0.0 | 2.42 Comm | 0.012429 | 0.012429 | 0.012429 | 0.0 | 2.15 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.07 Other | | 0.05217 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1205727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205727 -396.70179 -396.70179 -19.954352 -111.3739 210.95916 -159.44831 -396.70179 0 1205800 -396.70192 -396.70192 1.2330561 4.0230622 4.2927016 -4.6165955 -396.70192 0 1205900 -396.70193 -396.70193 -0.33396597 -1.6645309 -0.44094282 1.1035758 -396.70193 0 1206000 -396.70193 -396.70193 -0.048466131 0.20484073 -0.7046644 0.35442528 -396.70193 0 1206100 -396.70193 -396.70193 0.038884333 -0.012597987 0.0010488232 0.12820216 -396.70193 0 1206200 -396.70193 -396.70193 -0.00029784425 -0.00029841587 -0.00016419524 -0.00043092163 -396.70193 0 1206300 -396.70193 -396.70193 1.2583127e-07 -4.7041969e-07 -1.4675444e-06 2.3154579e-06 -396.70193 0 1206400 -396.70193 -396.70193 1.3649178e-07 1.9409888e-07 1.1379435e-07 1.015821e-07 -396.70193 0 1206479 -396.70193 -396.70193 9.7022826e-09 9.3735166e-09 1.0895959e-08 8.837372e-09 -396.70193 0 Loop time of 0.88491 on 1 procs for 752 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.701789114 -396.701927705 -396.701927705 Force two-norm initial, final = 0.252334 1.49194e-11 Force max component initial, final = 0.184209 9.51254e-12 Final line search alpha, max atom move = 1 9.51254e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76268 | 0.76268 | 0.76268 | 0.0 | 86.19 Neigh | 0.0088897 | 0.0088897 | 0.0088897 | 0.0 | 1.00 Comm | 0.019519 | 0.019519 | 0.019519 | 0.0 | 2.21 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.08 Other | | 0.09297 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1206479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206479 -396.70358 -396.70358 -4.2819281 -212.09466 246.29948 -47.050599 -396.70358 0 1206500 -396.70364 -396.70364 -1.6450288 -4.8312338 4.2757162 -4.3795687 -396.70364 0 1206600 -396.70364 -396.70364 0.58008536 3.0668336 -0.86868645 -0.45789103 -396.70364 0 1206700 -396.70364 -396.70364 0.6625881 0.32718286 2.5024324 -0.84185097 -396.70364 0 1206800 -396.70364 -396.70364 0.26278285 -0.36951508 0.49116968 0.66669395 -396.70364 0 1206900 -396.70364 -396.70364 0.071039749 0.37496742 -0.28955201 0.12770384 -396.70364 0 1207000 -396.70364 -396.70364 -0.00034318541 0.0047821774 -0.0079201707 0.0021084371 -396.70364 0 1207100 -396.70364 -396.70364 -1.0664092e-05 -0.00019203922 0.00016218664 -2.1396919e-06 -396.70364 0 1207200 -396.70364 -396.70364 1.8918477e-06 1.8370806e-06 1.9413274e-06 1.897135e-06 -396.70364 0 1207300 -396.70364 -396.70364 1.9931223e-09 -4.2654922e-08 -3.1773881e-08 8.040817e-08 -396.70364 0 1207355 -396.70364 -396.70364 -2.1350233e-10 5.0085405e-10 5.9927075e-09 -7.1340685e-09 -396.70364 0 Loop time of 1.27305 on 1 procs for 876 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 = -396.703582475 -396.703639049 -396.703639049 Force two-norm initial, final = 0.287102 1.10913e-11 Force max component initial, final = 0.215061 6.2294e-12 Final line search alpha, max atom move = 1 6.2294e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.152 | 1.152 | 1.152 | 0.0 | 90.49 Neigh | 0.0047691 | 0.0047691 | 0.0047691 | 0.0 | 0.37 Comm | 0.023305 | 0.023305 | 0.023305 | 0.0 | 1.83 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.08 Other | | 0.09176 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207355 -396.68249 -396.68249 -9.9362983 -311.72352 251.63564 30.278978 -396.68249 0 1207400 -396.68255 -396.68255 3.2016794 2.9539331 1.4685374 5.1825677 -396.68255 0 1207500 -396.68255 -396.68255 -0.064362705 0.06048117 -0.33135757 0.077788286 -396.68255 0 1207600 -396.68255 -396.68255 -0.015504684 0.025345751 -0.03672862 -0.035131184 -396.68255 0 1207700 -396.68255 -396.68255 0.00027073483 0.00016210794 0.0002725333 0.00037756324 -396.68255 0 1207800 -396.68255 -396.68255 1.528444e-07 1.7232555e-07 6.2259351e-07 -3.3638586e-07 -396.68255 0 1207900 -396.68255 -396.68255 -4.8690248e-09 -1.6023862e-08 2.6101655e-08 -2.4684867e-08 -396.68255 0 1207970 -396.68255 -396.68255 7.3037691e-09 1.255478e-08 1.0162965e-08 -8.0643803e-10 -396.68255 0 Loop time of 1.19385 on 1 procs for 615 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.68248853 -396.682549019 -396.682549019 Force two-norm initial, final = 0.350894 1.54048e-11 Force max component initial, final = 0.272185 1.09649e-11 Final line search alpha, max atom move = 1 1.09649e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.083 | 1.083 | 1.083 | 0.0 | 90.71 Neigh | 0.0015891 | 0.0015891 | 0.0015891 | 0.0 | 0.13 Comm | 0.028339 | 0.028339 | 0.028339 | 0.0 | 2.37 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.05 Other | | 0.0802 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207970 -396.63767 -396.63767 -41.412514 -419.06904 211.27014 83.561359 -396.63767 0 1208000 -396.63775 -396.63775 -5.1249324 -7.5684947 -3.5575809 -4.2487216 -396.63775 0 1208100 -396.63776 -396.63776 0.10963294 0.050581651 0.060456092 0.21786109 -396.63776 0 1208200 -396.63776 -396.63776 -0.062468215 -0.037271458 -0.031825545 -0.11830764 -396.63776 0 1208300 -396.63776 -396.63776 0.0040791616 0.0055910031 0.0057785873 0.00086789442 -396.63776 0 1208311 -396.63776 -396.63776 -0.0002487078 -0.00045450224 -0.00064620833 0.00035458716 -396.63776 0 Loop time of 0.360515 on 1 procs for 341 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 = -396.63766708 -396.637755614 -396.637755614 Force two-norm initial, final = 0.416357 1.12934e-06 Force max component initial, final = 0.365913 5.6411e-07 Final line search alpha, max atom move = 1 5.6411e-07 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3191 | 0.3191 | 0.3191 | 0.0 | 88.51 Neigh | 0.0042007 | 0.0042007 | 0.0042007 | 0.0 | 1.17 Comm | 0.0087864 | 0.0087864 | 0.0087864 | 0.0 | 2.44 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.09 Other | | 0.02803 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1208311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208311 -396.57144 -396.57144 -28.739637 -459.98336 158.64972 215.11473 -396.57144 0 1208400 -396.57165 -396.57165 -0.028157602 1.7310444 0.69424484 -2.5097621 -396.57165 0 1208500 -396.57165 -396.57165 -0.54468929 -0.57162236 -1.1180936 0.055648108 -396.57165 0 1208600 -396.57165 -396.57165 0.001051238 0.0058444647 0.00045169984 -0.0031424506 -396.57165 0 1208653 -396.57165 -396.57165 -0.0018889905 -0.0014011011 -0.0022876009 -0.0019782695 -396.57165 0 Loop time of 0.649587 on 1 procs for 342 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.571441526 -396.571649586 -396.571649586 Force two-norm initial, final = 0.465658 2.99014e-06 Force max component initial, final = 0.401626 1.997e-06 Final line search alpha, max atom move = 1 1.997e-06 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55019 | 0.55019 | 0.55019 | 0.0 | 84.70 Neigh | 0.033074 | 0.033074 | 0.033074 | 0.0 | 5.09 Comm | 0.037784 | 0.037784 | 0.037784 | 0.0 | 5.82 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.05 Other | | 0.02815 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208653 -396.49154 -396.49154 71.691017 -384.16277 124.96072 474.2751 -396.49154 0 1208700 -396.49249 -396.49249 53.375987 53.129548 62.291643 44.70677 -396.49249 0 1208800 -396.49252 -396.49252 -2.1739525 -2.1290106 -3.3110318 -1.0818152 -396.49252 0 1208900 -396.49252 -396.49252 0.59111383 0.48191959 1.5861731 -0.29475117 -396.49252 0 1208954 -396.49252 -396.49252 -0.0030131252 -0.045555169 0.005884335 0.030631458 -396.49252 0 Loop time of 0.332293 on 1 procs for 301 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.491537444 -396.492524005 -396.492524005 Force two-norm initial, final = 0.553125 7.09223e-05 Force max component initial, final = 0.414097 3.97889e-05 Final line search alpha, max atom move = 1 3.97889e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2813 | 0.2813 | 0.2813 | 0.0 | 84.65 Neigh | 0.016679 | 0.016679 | 0.016679 | 0.0 | 5.02 Comm | 0.0088694 | 0.0088694 | 0.0088694 | 0.0 | 2.67 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.09 Other | | 0.02506 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1208954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208954 -396.41041 -396.41041 135.70101 -304.91217 95.516097 616.49909 -396.41041 0 1209000 -396.4121 -396.4121 -7.5286397 -14.856327 21.635381 -29.364974 -396.4121 0 1209100 -396.41215 -396.41215 -0.12061022 -0.0016987241 -0.059151271 -0.30098066 -396.41215 0 1209200 -396.41215 -396.41215 -0.39426349 -0.3620271 -0.80544615 -0.015317213 -396.41215 0 1209300 -396.41215 -396.41215 0.065204739 0.073542104 0.035500204 0.086571908 -396.41215 0 1209400 -396.41215 -396.41215 0.00034434584 0.00035671355 0.00028047182 0.00039585216 -396.41215 0 1209500 -396.41215 -396.41215 -3.140822e-07 -3.9215092e-07 -5.0127251e-07 -4.8823158e-08 -396.41215 0 1209587 -396.41215 -396.41215 1.4875528e-09 1.6124338e-09 2.3334547e-09 5.1676993e-10 -396.41215 0 Loop time of 1.1908 on 1 procs for 633 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 = -396.410407946 -396.412152701 -396.412152701 Force two-norm initial, final = 0.622197 3.91157e-12 Force max component initial, final = 0.538314 2.03771e-12 Final line search alpha, max atom move = 1 2.03771e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0513 | 1.0513 | 1.0513 | 0.0 | 88.28 Neigh | 0.02366 | 0.02366 | 0.02366 | 0.0 | 1.99 Comm | 0.049607 | 0.049607 | 0.049607 | 0.0 | 4.17 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.05 Other | | 0.0655 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209587 -396.33615 -396.33615 138.86153 -228.15315 82.780083 561.95765 -396.33615 0 1209600 -396.33738 -396.33738 -4.4072187 -16.273314 -13.721252 16.77291 -396.33738 0 1209700 -396.33762 -396.33762 9.9255235 15.684658 1.9162337 12.175679 -396.33762 0 1209800 -396.33763 -396.33763 -1.9372186 -5.4977902 -2.3222176 2.0083519 -396.33763 0 1209900 -396.33763 -396.33763 -0.56178865 -1.7114232 -0.90006253 0.92611976 -396.33763 0 1210000 -396.33763 -396.33763 0.10498415 0.088245302 0.1400345 0.086672651 -396.33763 0 1210100 -396.33763 -396.33763 -0.0051336801 -0.0010841544 -0.0070440525 -0.0072728334 -396.33763 0 1210200 -396.33763 -396.33763 0.0002712665 0.00041531212 0.00063558706 -0.00023709969 -396.33763 0 1210222 -396.33763 -396.33763 -0.0014953918 -0.0011761725 -0.0016240118 -0.0016859909 -396.33763 0 Loop time of 1.3453 on 1 procs for 635 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.336145955 -396.337627967 -396.337627967 Force two-norm initial, final = 0.550303 2.33931e-06 Force max component initial, final = 0.490754 1.47217e-06 Final line search alpha, max atom move = 1 1.47217e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1262 | 1.1262 | 1.1262 | 0.0 | 83.72 Neigh | 0.052204 | 0.052204 | 0.052204 | 0.0 | 3.88 Comm | 0.032608 | 0.032608 | 0.032608 | 0.0 | 2.42 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.05 Other | | 0.1334 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 84 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210222 -396.27258 -396.27258 105.92729 -199.58038 75.143948 442.21829 -396.27258 0 1210300 -396.27353 -396.27353 24.603359 34.269872 30.508102 9.0321026 -396.27353 0 1210400 -396.27355 -396.27355 1.1637646 2.5658988 0.88543617 0.039958732 -396.27355 0 1210500 -396.27355 -396.27355 0.29502598 -0.42327708 0.45056003 0.85779501 -396.27355 0 1210600 -396.27355 -396.27355 0.15108936 0.19659888 0.17575664 0.080912566 -396.27355 0 1210700 -396.27355 -396.27355 0.33528814 0.34629958 0.41052226 0.24904257 -396.27355 0 1210800 -396.27355 -396.27355 -0.010419416 -0.014399775 -0.025558155 0.0086996828 -396.27355 0 1210900 -396.27355 -396.27355 -0.002052752 -0.0017219785 -0.00055952705 -0.0038767503 -396.27355 0 1211000 -396.27355 -396.27355 -1.0067645e-06 -1.4045113e-05 7.7201835e-06 3.3046361e-06 -396.27355 0 1211100 -396.27355 -396.27355 -1.1870204e-08 -3.2804399e-08 8.8733341e-09 -1.1679547e-08 -396.27355 0 1211150 -396.27355 -396.27355 -1.5172726e-09 1.8397701e-10 3.6442398e-10 -5.1002188e-09 -396.27355 0 Loop time of 1.18192 on 1 procs for 928 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.272584791 -396.273546325 -396.273546325 Force two-norm initial, final = 0.441916 7.17718e-12 Force max component initial, final = 0.386238 4.45411e-12 Final line search alpha, max atom move = 1 4.45411e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0143 | 1.0143 | 1.0143 | 0.0 | 85.82 Neigh | 0.021252 | 0.021252 | 0.021252 | 0.0 | 1.80 Comm | 0.040663 | 0.040663 | 0.040663 | 0.0 | 3.44 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.07 Other | | 0.1047 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1211150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211150 -396.22164 -396.22164 18.500157 -280.88428 57.295614 279.08914 -396.22164 0 1211200 -396.22205 -396.22205 -6.0428199 -11.456096 10.963985 -17.636349 -396.22205 0 1211300 -396.22206 -396.22206 -0.80050215 -0.30649099 -0.96912769 -1.1258878 -396.22206 0 1211400 -396.22206 -396.22206 -0.40135686 0.16556125 -1.0040023 -0.36562949 -396.22206 0 1211500 -396.22206 -396.22206 -0.16292905 0.0061545294 -0.35664019 -0.13830149 -396.22206 0 1211600 -396.22206 -396.22206 0.00193265 -0.061976601 0.022655828 0.045118723 -396.22206 0 1211700 -396.22206 -396.22206 0.00019757428 0.00022446653 0.00024127555 0.00012698076 -396.22206 0 1211797 -396.22206 -396.22206 -2.9448412e-06 -1.4358759e-05 3.203782e-05 -2.6513584e-05 -396.22206 0 Loop time of 0.864308 on 1 procs for 647 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.22163906 -396.222059374 -396.222059374 Force two-norm initial, final = 0.356406 4.21914e-08 Force max component initial, final = 0.245352 2.79844e-08 Final line search alpha, max atom move = 1 2.79844e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75789 | 0.75789 | 0.75789 | 0.0 | 87.69 Neigh | 0.012823 | 0.012823 | 0.012823 | 0.0 | 1.48 Comm | 0.034137 | 0.034137 | 0.034137 | 0.0 | 3.95 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.08 Other | | 0.05861 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1211797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211797 -396.18468 -396.18468 -27.27773 -264.5968 32.627286 150.13632 -396.18468 0 1211800 -396.18472 -396.18472 -0.090755891 27.838366 -47.930751 19.820118 -396.18472 0 1211900 -396.18482 -396.18482 0.2004661 0.26756509 -0.50835096 0.84218417 -396.18482 0 1212000 -396.18482 -396.18482 0.17802107 0.16497645 0.24186714 0.12721963 -396.18482 0 1212100 -396.18482 -396.18482 0.042971254 0.073652832 0.038492187 0.016768743 -396.18482 0 1212200 -396.18482 -396.18482 0.12202332 0.17981187 0.13964013 0.046617962 -396.18482 0 1212300 -396.18482 -396.18482 0.0001508984 0.00034645965 0.00033009251 -0.00022385696 -396.18482 0 1212400 -396.18482 -396.18482 6.4537318e-07 6.5138811e-07 9.8359908e-07 3.0113236e-07 -396.18482 0 1212500 -396.18482 -396.18482 3.6678954e-08 1.9082152e-08 2.3568647e-08 6.7386063e-08 -396.18482 0 1212600 -396.18482 -396.18482 1.6513225e-08 1.9471725e-08 -8.4943665e-09 3.8562315e-08 -396.18482 0 1212604 -396.18482 -396.18482 9.4886601e-09 9.5024422e-09 8.9569424e-09 1.0006596e-08 -396.18482 0 Loop time of 1.59852 on 1 procs for 807 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.184683952 -396.184822249 -396.184822249 Force two-norm initial, final = 0.269987 1.55007e-11 Force max component initial, final = 0.231132 8.74012e-12 Final line search alpha, max atom move = 1 8.74012e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.443 | 1.443 | 1.443 | 0.0 | 90.27 Neigh | 0.0061393 | 0.0061393 | 0.0061393 | 0.0 | 0.38 Comm | 0.021811 | 0.021811 | 0.021811 | 0.0 | 1.36 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.016458 | 0.016458 | 0.016458 | 0.0 | 1.03 Other | | 0.1108 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1212604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212604 -396.16467 -396.16467 -27.762027 -139.39757 2.5843744 53.527113 -396.16467 0 1212700 -396.16469 -396.16469 0.67943325 0.24326412 -1.1719773 2.967013 -396.16469 0 1212800 -396.16469 -396.16469 -0.30580203 -0.17561793 -0.11515135 -0.62663681 -396.16469 0 1212900 -396.16469 -396.16469 0.10066405 0.1515671 0.11320869 0.03721636 -396.16469 0 1213000 -396.16469 -396.16469 0.0027264997 0.027251206 -0.01111731 -0.0079543972 -396.16469 0 1213100 -396.16469 -396.16469 -0.00041811252 -0.0006658915 -0.00042309934 -0.00016534673 -396.16469 0 1213200 -396.16469 -396.16469 5.9567152e-07 -1.189895e-06 -3.3171024e-07 3.3086198e-06 -396.16469 0 1213300 -396.16469 -396.16469 -4.4165103e-08 7.6713456e-07 -4.8350273e-07 -4.1612714e-07 -396.16469 0 1213400 -396.16469 -396.16469 1.3106209e-08 -2.3982068e-09 -2.6204182e-08 6.7921017e-08 -396.16469 0 1213429 -396.16469 -396.16469 2.7100623e-09 3.7870907e-09 -2.07361e-09 6.4167062e-09 -396.16469 0 Loop time of 0.98484 on 1 procs for 825 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.164672118 -396.164693542 -396.164693542 Force two-norm initial, final = 0.131175 6.94325e-12 Force max component initial, final = 0.121766 5.60479e-12 Final line search alpha, max atom move = 1 5.60479e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87853 | 0.87853 | 0.87853 | 0.0 | 89.21 Neigh | 0.001889 | 0.001889 | 0.001889 | 0.0 | 0.19 Comm | 0.021385 | 0.021385 | 0.021385 | 0.0 | 2.17 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.08 Other | | 0.08211 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213429 -396.16371 -396.16371 -14.087823 20.555207 -28.581472 -34.237203 -396.16371 0 1213500 -396.16373 -396.16373 -0.088118596 -0.056458176 -0.3507686 0.14287099 -396.16373 0 1213600 -396.16373 -396.16373 -0.029334166 -0.026554267 -0.01865651 -0.042791721 -396.16373 0 1213700 -396.16373 -396.16373 -0.0049785174 0.0079811617 -0.010074227 -0.012842487 -396.16373 0 1213800 -396.16373 -396.16373 0.00017347586 0.00017622138 2.0563435e-05 0.00032364278 -396.16373 0 1213880 -396.16373 -396.16373 2.9552969e-07 -8.6328848e-09 4.6163703e-07 4.3358492e-07 -396.16373 0 Loop time of 0.592598 on 1 procs for 451 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.163710381 -396.163725707 -396.163725707 Force two-norm initial, final = 0.0451297 5.54547e-10 Force max component initial, final = 0.0299063 4.03241e-10 Final line search alpha, max atom move = 1 4.03241e-10 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52071 | 0.52071 | 0.52071 | 0.0 | 87.87 Neigh | 0.020661 | 0.020661 | 0.020661 | 0.0 | 3.49 Comm | 0.012032 | 0.012032 | 0.012032 | 0.0 | 2.03 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.07 Other | | 0.0387 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213880 -396.18205 -396.18205 -10.469608 155.14702 -56.411345 -130.1445 -396.18205 0 1213900 -396.18217 -396.18217 -8.5379274 -15.435758 -1.4332518 -8.7447728 -396.18217 0 1214000 -396.18218 -396.18218 -2.0788777 -2.2602654 -0.28476016 -3.6916074 -396.18218 0 1214100 -396.18218 -396.18218 -0.077529538 -0.10051275 -0.18779683 0.055720967 -396.18218 0 1214200 -396.18218 -396.18218 -0.039583276 -0.005646124 -0.041936203 -0.0711675 -396.18218 0 1214300 -396.18218 -396.18218 -8.0852722e-05 -0.00015209996 -0.00023264712 0.00014218891 -396.18218 0 1214400 -396.18218 -396.18218 1.9326829e-07 1.4285899e-07 2.1902967e-07 2.179162e-07 -396.18218 0 1214409 -396.18218 -396.18218 -9.753457e-08 -3.2083412e-07 1.5070391e-07 -1.224735e-07 -396.18218 0 Loop time of 1.05562 on 1 procs for 529 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 = -396.182050261 -396.182182087 -396.182182087 Force two-norm initial, final = 0.187582 3.30284e-10 Force max component initial, final = 0.135519 2.80211e-10 Final line search alpha, max atom move = 1 2.80211e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94656 | 0.94656 | 0.94656 | 0.0 | 89.67 Neigh | 0.023038 | 0.023038 | 0.023038 | 0.0 | 2.18 Comm | 0.014821 | 0.014821 | 0.014821 | 0.0 | 1.40 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.05 Other | | 0.07053 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1214409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214409 -396.21879 -396.21879 -47.820956 187.17641 -76.897667 -253.74161 -396.21879 0 1214500 -396.21924 -396.21924 0.38331983 -2.999303 0.27616884 3.8730937 -396.21924 0 1214600 -396.21924 -396.21924 0.72123479 0.36007351 1.5724312 0.23119965 -396.21924 0 1214700 -396.21924 -396.21924 0.25486383 0.49536393 -0.070874309 0.34010186 -396.21924 0 1214800 -396.21924 -396.21924 0.47360332 0.88443366 0.46549326 0.070883032 -396.21924 0 1214900 -396.21924 -396.21924 0.00061283707 0.00058201332 0.00042503183 0.00083146607 -396.21924 0 1215000 -396.21924 -396.21924 3.1796307e-07 -7.1802365e-07 -8.1804657e-07 2.4899594e-06 -396.21924 0 1215100 -396.21924 -396.21924 1.9062467e-07 1.4363115e-07 2.8564125e-07 1.4260159e-07 -396.21924 0 1215149 -396.21924 -396.21924 1.3653854e-09 2.9597256e-10 3.5442747e-09 2.5590901e-10 -396.21924 0 Loop time of 1.16602 on 1 procs for 740 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 = -396.218788881 -396.21924144 -396.21924144 Force two-norm initial, final = 0.291879 4.66816e-12 Force max component initial, final = 0.221634 3.09565e-12 Final line search alpha, max atom move = 1 3.09565e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97556 | 0.97556 | 0.97556 | 0.0 | 83.67 Neigh | 0.043375 | 0.043375 | 0.043375 | 0.0 | 3.72 Comm | 0.036554 | 0.036554 | 0.036554 | 0.0 | 3.13 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.07 Other | | 0.1096 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1215149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215149 -396.27353 -396.27353 -113.84669 141.67536 -89.332834 -393.8826 -396.27353 0 1215200 -396.27449 -396.27449 82.61816 71.59641 97.119488 79.138583 -396.27449 0 1215300 -396.27456 -396.27456 0.97733894 8.4259231 -0.9358866 -4.5580197 -396.27456 0 1215400 -396.27456 -396.27456 0.18707168 0.11302786 0.26715719 0.18102998 -396.27456 0 1215500 -396.27456 -396.27456 0.23845081 0.2078222 0.22325773 0.28427248 -396.27456 0 1215600 -396.27457 -396.27457 0.012388035 0.05618038 -0.072113629 0.053097352 -396.27457 0 1215700 -396.27457 -396.27457 0.0012115303 -0.0027016167 -0.0030668446 0.009403052 -396.27457 0 1215800 -396.27457 -396.27457 0.00045182626 0.00020737511 0.00042213674 0.00072596693 -396.27457 0 1215900 -396.27457 -396.27457 -4.2177881e-08 -6.8155782e-06 6.6245118e-06 6.4532798e-08 -396.27457 0 1215925 -396.27457 -396.27457 -2.1028333e-08 3.0586663e-07 -4.0073949e-07 3.1787857e-08 -396.27457 0 Loop time of 1.49303 on 1 procs for 776 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.273532927 -396.274565125 -396.274565125 Force two-norm initial, final = 0.3879 4.47867e-10 Force max component initial, final = 0.344013 3.4995e-10 Final line search alpha, max atom move = 1 3.4995e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3183 | 1.3183 | 1.3183 | 0.0 | 88.29 Neigh | 0.063403 | 0.063403 | 0.063403 | 0.0 | 4.25 Comm | 0.02434 | 0.02434 | 0.02434 | 0.0 | 1.63 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.05 Other | | 0.08604 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215925 -396.34436 -396.34436 -117.59324 217.41196 -94.012087 -476.17959 -396.34436 0 1216000 -396.34578 -396.34578 39.687003 27.618646 40.347754 51.094611 -396.34578 0 1216100 -396.34584 -396.34584 0.32702147 3.9647946 0.23600545 -3.2197357 -396.34584 0 1216200 -396.34584 -396.34584 0.45737718 0.17667464 0.46357342 0.73188349 -396.34584 0 1216300 -396.34584 -396.34584 0.0084319691 -0.12231177 0.14436519 0.0032424882 -396.34584 0 1216324 -396.34584 -396.34584 0.00084378286 -0.0016910981 0.0032927646 0.000929682 -396.34584 0 Loop time of 0.865245 on 1 procs for 399 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.344362619 -396.345841326 -396.345841326 Force two-norm initial, final = 0.480518 4.27926e-06 Force max component initial, final = 0.415823 2.87498e-06 Final line search alpha, max atom move = 1 2.87498e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69484 | 0.69484 | 0.69484 | 0.0 | 80.31 Neigh | 0.0814 | 0.0814 | 0.0814 | 0.0 | 9.41 Comm | 0.026043 | 0.026043 | 0.026043 | 0.0 | 3.01 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.05 Other | | 0.06247 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216324 -396.42575 -396.42575 -89.327227 334.45186 -108.15645 -494.2771 -396.42575 0 1216400 -396.42732 -396.42732 -0.6720596 -1.7603104 -0.59745678 0.34158833 -396.42732 0 1216500 -396.42733 -396.42733 -1.459221 -1.1792659 -1.7324321 -1.4659651 -396.42733 0 1216600 -396.42733 -396.42733 0.78231873 0.74651848 0.52869092 1.0717468 -396.42733 0 1216700 -396.42733 -396.42733 -0.17440276 0.039158713 -0.61645277 0.054085769 -396.42733 0 1216800 -396.42733 -396.42733 -0.00036802139 0.0043132054 -0.00033273304 -0.0050845365 -396.42733 0 1216900 -396.42733 -396.42733 -1.3091192e-06 5.001722e-06 3.6327942e-05 -4.5257022e-05 -396.42733 0 1217000 -396.42733 -396.42733 -1.0354265e-06 -6.3354536e-06 2.1659437e-05 -1.8430263e-05 -396.42733 0 1217100 -396.42733 -396.42733 9.630584e-09 1.3739624e-08 9.7136012e-09 5.4385264e-09 -396.42733 0 1217200 -396.42733 -396.42733 -8.3762123e-10 -1.5148155e-09 1.8805854e-09 -2.8786336e-09 -396.42733 0 1217207 -396.42733 -396.42733 1.598507e-09 -3.7122669e-10 1.9654773e-09 3.2012703e-09 -396.42733 0 Loop time of 1.24248 on 1 procs for 883 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 = -396.425754456 -396.427329256 -396.427329256 Force two-norm initial, final = 0.545134 4.33723e-12 Force max component initial, final = 0.431549 2.79546e-12 Final line search alpha, max atom move = 1 2.79546e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0597 | 1.0597 | 1.0597 | 0.0 | 85.29 Neigh | 0.052675 | 0.052675 | 0.052675 | 0.0 | 4.24 Comm | 0.024648 | 0.024648 | 0.024648 | 0.0 | 1.98 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.07 Other | | 0.1044 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217207 -396.50904 -396.50904 -0.85425186 453.57588 -140.64373 -315.4949 -396.50904 0 1217300 -396.50972 -396.50972 2.0887453 4.6500599 -0.40467747 2.0208535 -396.50972 0 1217400 -396.50972 -396.50972 1.7111117 -0.13551543 1.6000245 3.668826 -396.50972 0 1217500 -396.50973 -396.50973 2.4668403 4.7181073 3.4045794 -0.72216595 -396.50973 0 1217600 -396.50973 -396.50973 0.003007888 0.037886426 -0.20201176 0.173149 -396.50973 0 1217700 -396.50973 -396.50973 0.0033097083 0.0035825957 -0.0096907009 0.01603723 -396.50973 0 1217800 -396.50973 -396.50973 -8.5036394e-05 -0.0012997766 0.0027506242 -0.0017059567 -396.50973 0 1217900 -396.50973 -396.50973 -1.7697167e-05 -1.6107899e-05 -0.0001170724 8.0088794e-05 -396.50973 0 1217981 -396.50973 -396.50973 -1.1837697e-08 -2.1886662e-08 -6.1000331e-09 -7.5263968e-09 -396.50973 0 Loop time of 1.16371 on 1 procs for 774 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 = -396.50903921 -396.509726004 -396.509726004 Force two-norm initial, final = 0.505215 2.33498e-11 Force max component initial, final = 0.395955 1.90993e-11 Final line search alpha, max atom move = 1 1.90993e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98142 | 0.98142 | 0.98142 | 0.0 | 84.34 Neigh | 0.020825 | 0.020825 | 0.020825 | 0.0 | 1.79 Comm | 0.040359 | 0.040359 | 0.040359 | 0.0 | 3.47 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.07 Other | | 0.1202 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217981 -396.57967 -396.57967 113.18621 555.87533 -170.87632 -45.440377 -396.57967 0 1218000 -396.5798 -396.5798 10.805518 19.080042 7.7691523 5.567358 -396.5798 0 1218100 -396.5798 -396.5798 0.31228745 -1.0724033 1.4523227 0.55694293 -396.5798 0 1218200 -396.5798 -396.5798 0.065310989 0.027691309 0.17008265 -0.0018409901 -396.5798 0 1218300 -396.5798 -396.5798 0.044795506 0.039545081 0.10200331 -0.0071618737 -396.5798 0 1218400 -396.5798 -396.5798 0.0032794222 -0.072597167 0.065592818 0.016842615 -396.5798 0 1218500 -396.5798 -396.5798 0.00038652677 -0.00086298947 0.0014635407 0.00055902907 -396.5798 0 1218600 -396.5798 -396.5798 3.2118879e-05 7.9107203e-05 0.00017732584 -0.0001600764 -396.5798 0 1218700 -396.5798 -396.5798 4.8237195e-05 5.9841139e-05 5.5705562e-05 2.9164885e-05 -396.5798 0 1218754 -396.5798 -396.5798 1.3201435e-08 1.2795986e-08 1.2798472e-08 1.4009847e-08 -396.5798 0 Loop time of 1.00303 on 1 procs for 773 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 = -396.579674553 -396.579803461 -396.579803461 Force two-norm initial, final = 0.509486 2.37694e-11 Force max component initial, final = 0.485242 1.22314e-11 Final line search alpha, max atom move = 1 1.22314e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8799 | 0.8799 | 0.8799 | 0.0 | 87.72 Neigh | 0.0034699 | 0.0034699 | 0.0034699 | 0.0 | 0.35 Comm | 0.023565 | 0.023565 | 0.023565 | 0.0 | 2.35 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.08 Other | | 0.09505 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1218754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218754 -396.62911 -396.62911 113.80325 504.05241 -213.61393 50.971264 -396.62911 0 1218800 -396.62922 -396.62922 -0.6265197 -2.1250713 -2.0850215 2.3305337 -396.62922 0 1218900 -396.62922 -396.62922 0.12418448 0.12135599 0.12805673 0.12314071 -396.62922 0 1219000 -396.62922 -396.62922 0.0010771922 0.005118616 0.0032346042 -0.0051216437 -396.62922 0 1219100 -396.62922 -396.62922 -0.00073468818 -0.0013355801 -0.0015899138 0.00072142946 -396.62922 0 1219200 -396.62922 -396.62922 1.2377461e-07 -3.4685111e-08 -2.6933588e-07 6.7534483e-07 -396.62922 0 1219300 -396.62922 -396.62922 -1.6106635e-09 -1.442266e-09 2.4409999e-09 -5.8307243e-09 -396.62922 0 1219400 -396.62922 -396.62922 7.5433103e-10 3.1131286e-09 3.2733344e-09 -4.1234699e-09 -396.62922 0 1219424 -396.62922 -396.62922 1.2501931e-09 1.8028717e-09 1.7218645e-09 2.2584305e-10 -396.62922 0 Loop time of 0.928202 on 1 procs for 670 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.629108663 -396.629216194 -396.629216194 Force two-norm initial, final = 0.480193 2.46515e-12 Force max component initial, final = 0.440037 1.57352e-12 Final line search alpha, max atom move = 1 1.57352e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79657 | 0.79657 | 0.79657 | 0.0 | 85.82 Neigh | 0.0036302 | 0.0036302 | 0.0036302 | 0.0 | 0.39 Comm | 0.035091 | 0.035091 | 0.035091 | 0.0 | 3.78 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.08 Other | | 0.09204 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1219424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219424 -396.65551 -396.65551 67.177274 382.29353 -236.45062 55.688909 -396.65551 0 1219500 -396.65559 -396.65559 -0.066622646 -0.027478908 0.06382072 -0.23620975 -396.65559 0 1219600 -396.65559 -396.65559 -8.4084704e-05 -0.0063754434 -2.8387846e-05 0.0061515771 -396.65559 0 1219700 -396.65559 -396.65559 -1.4245335e-05 3.3172514e-05 7.8372654e-06 -8.3745786e-05 -396.65559 0 1219800 -396.65559 -396.65559 1.2689162e-06 1.9550926e-06 6.2316383e-07 1.228492e-06 -396.65559 0 1219823 -396.65559 -396.65559 -3.9085581e-06 -3.9707635e-06 3.0467065e-06 -1.0801617e-05 -396.65559 0 Loop time of 0.433713 on 1 procs for 399 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.655511678 -396.6555935 -396.6555935 Force two-norm initial, final = 0.395671 1.04159e-08 Force max component initial, final = 0.333769 9.43094e-09 Final line search alpha, max atom move = 1 9.43094e-09 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3816 | 0.3816 | 0.3816 | 0.0 | 87.98 Neigh | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.19 Comm | 0.011443 | 0.011443 | 0.011443 | 0.0 | 2.64 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.10 Other | | 0.03931 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219823 -396.65995 -396.65995 39.26672 265.79381 -216.44874 68.455093 -396.65995 0 1219900 -396.66001 -396.66001 -1.398706 -4.4741505 0.1839961 0.094036478 -396.66001 0 1220000 -396.66001 -396.66001 -0.30496679 0.42917621 -1.8540676 0.50999099 -396.66001 0 1220100 -396.66001 -396.66001 0.0091341813 0.043241457 0.1013472 -0.11718612 -396.66001 0 1220200 -396.66001 -396.66001 0.00089362498 0.0018765363 -0.0055201483 0.006324487 -396.66001 0 1220300 -396.66001 -396.66001 1.8101492e-05 2.5078572e-05 -6.1115476e-05 9.0341378e-05 -396.66001 0 1220400 -396.66001 -396.66001 5.2814248e-06 -9.0166633e-05 7.6962002e-05 2.9048906e-05 -396.66001 0 1220500 -396.66001 -396.66001 9.4937609e-07 -8.6275971e-07 -5.1778467e-06 8.8887347e-06 -396.66001 0 1220600 -396.66001 -396.66001 1.6801822e-09 7.5892471e-09 -4.6984204e-09 2.1497198e-09 -396.66001 0 1220664 -396.66001 -396.66001 -1.8754748e-09 -2.2686569e-09 -2.0102703e-09 -1.3474971e-09 -396.66001 0 Loop time of 1.44274 on 1 procs for 841 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.659948832 -396.66001448 -396.66001448 Force two-norm initial, final = 0.30559 4.15191e-12 Force max component initial, final = 0.232069 1.98051e-12 Final line search alpha, max atom move = 1 1.98051e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2694 | 1.2694 | 1.2694 | 0.0 | 87.98 Neigh | 0.007508 | 0.007508 | 0.007508 | 0.0 | 0.52 Comm | 0.030222 | 0.030222 | 0.030222 | 0.0 | 2.09 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.06 Other | | 0.1345 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220664 -396.64397 -396.64397 35.838489 152.50171 -172.80469 127.81845 -396.64397 0 1220700 -396.64407 -396.64407 -1.5283523 0.26916325 3.8873132 -8.7415334 -396.64407 0 1220800 -396.64408 -396.64408 -0.2001784 0.17817476 -0.413062 -0.36564797 -396.64408 0 1220900 -396.64408 -396.64408 -0.18688895 -0.43408248 0.15571951 -0.28230388 -396.64408 0 1221000 -396.64408 -396.64408 -0.24222522 -0.063482158 -0.44361086 -0.21958266 -396.64408 0 1221100 -396.64408 -396.64408 0.0044034736 -0.032411522 0.054569351 -0.008947409 -396.64408 0 1221200 -396.64408 -396.64408 0.00031829202 0.00081801143 -0.0010631961 0.0012000607 -396.64408 0 1221300 -396.64408 -396.64408 2.4662249e-06 -9.3248593e-06 8.5266064e-05 -6.854253e-05 -396.64408 0 1221400 -396.64408 -396.64408 -2.1431551e-06 -7.7772729e-06 -8.5773657e-06 9.9251732e-06 -396.64408 0 1221500 -396.64408 -396.64408 8.2620259e-08 1.2336758e-07 5.7996147e-08 6.6497055e-08 -396.64408 0 1221535 -396.64408 -396.64408 -1.5034793e-08 -2.4633311e-08 -2.6743793e-08 6.2727251e-09 -396.64408 0 Loop time of 1.55137 on 1 procs for 871 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.643970364 -396.644078889 -396.644078889 Force two-norm initial, final = 0.231836 3.26862e-11 Force max component initial, final = 0.150884 2.33556e-11 Final line search alpha, max atom move = 1 2.33556e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3478 | 1.3478 | 1.3478 | 0.0 | 86.88 Neigh | 0.0094731 | 0.0094731 | 0.0094731 | 0.0 | 0.61 Comm | 0.038107 | 0.038107 | 0.038107 | 0.0 | 2.46 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.05 Other | | 0.155 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1221535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221535 -396.60811 -396.60811 38.640957 34.910015 -120.91295 201.9258 -396.60811 0 1221600 -396.6083 -396.6083 -5.0795514 -4.7513091 -3.3200958 -7.1672492 -396.6083 0 1221700 -396.6083 -396.6083 0.013674669 -0.52462703 0.030469099 0.53518194 -396.6083 0 1221800 -396.6083 -396.6083 0.0010960434 -0.00076312974 0.0099491579 -0.005897898 -396.6083 0 1221900 -396.6083 -396.6083 -0.0033746338 -0.0029575917 -0.0042301815 -0.0029361281 -396.6083 0 1222000 -396.6083 -396.6083 1.1367853e-07 1.801413e-07 -1.648992e-07 3.2579347e-07 -396.6083 0 1222100 -396.6083 -396.6083 3.31607e-08 1.3214256e-07 1.9765084e-08 -5.2425542e-08 -396.6083 0 1222124 -396.6083 -396.6083 1.3370751e-08 8.9488265e-09 1.6748729e-08 1.4414697e-08 -396.6083 0 Loop time of 1.09013 on 1 procs for 589 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.60810842 -396.608301169 -396.608301169 Force two-norm initial, final = 0.211932 2.77301e-11 Force max component initial, final = 0.17632 1.46268e-11 Final line search alpha, max atom move = 1 1.46268e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86049 | 0.86049 | 0.86049 | 0.0 | 78.93 Neigh | 0.01393 | 0.01393 | 0.01393 | 0.0 | 1.28 Comm | 0.04093 | 0.04093 | 0.04093 | 0.0 | 3.75 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.06 Other | | 0.174 | | | 15.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1222124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222124 -396.55177 -396.55177 26.335377 -97.559056 -71.394813 247.96 -396.55177 0 1222200 -396.552 -396.552 8.0998891 12.637942 7.0043708 4.6573548 -396.552 0 1222300 -396.55201 -396.55201 -1.9805396 -3.6865581 -1.6480454 -0.60701513 -396.55201 0 1222400 -396.55201 -396.55201 -0.30493907 0.31579796 1.5566482 -2.7872634 -396.55201 0 1222500 -396.55201 -396.55201 -0.054727711 0.1363706 -0.047821496 -0.25273224 -396.55201 0 1222600 -396.55201 -396.55201 -0.0035427587 -0.0096896807 -0.0042569698 0.0033183745 -396.55201 0 1222700 -396.55201 -396.55201 6.8914681e-05 -0.0012208084 -0.0021755799 0.0036031324 -396.55201 0 1222800 -396.55201 -396.55201 4.4463687e-05 4.8976292e-05 4.9589683e-05 3.4825086e-05 -396.55201 0 1222900 -396.55201 -396.55201 -5.222154e-09 -9.8623982e-08 2.0534006e-08 6.2423515e-08 -396.55201 0 1223000 -396.55201 -396.55201 -1.2462031e-09 -1.1189352e-08 -2.4987359e-09 9.9494791e-09 -396.55201 0 1223042 -396.55201 -396.55201 -3.7605243e-08 -3.1429191e-08 -3.3675986e-08 -4.7710552e-08 -396.55201 0 Loop time of 1.19057 on 1 procs for 918 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 = -396.551767478 -396.552008765 -396.552008765 Force two-norm initial, final = 0.245866 5.81091e-11 Force max component initial, final = 0.216528 4.16582e-11 Final line search alpha, max atom move = 1 4.16582e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9721 | 0.9721 | 0.9721 | 0.0 | 81.65 Neigh | 0.052649 | 0.052649 | 0.052649 | 0.0 | 4.42 Comm | 0.025821 | 0.025821 | 0.025821 | 0.0 | 2.17 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.07 Other | | 0.1389 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1223042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223042 -396.47401 -396.47401 18.423784 -219.71344 -25.856826 300.84162 -396.47401 0 1223100 -396.47435 -396.47435 -1.4136387 0.62351333 -3.3506203 -1.5138092 -396.47435 0 1223200 -396.47436 -396.47436 -0.13519087 -0.086529773 -0.29800636 -0.021036487 -396.47436 0 1223300 -396.47436 -396.47436 0.013688189 0.019570229 0.023978559 -0.0024842196 -396.47436 0 1223400 -396.47436 -396.47436 -0.00011493165 0.014213924 -0.011594269 -0.0029644498 -396.47436 0 1223500 -396.47436 -396.47436 -1.6228729e-05 -2.7373328e-05 -1.3187261e-06 -1.9994133e-05 -396.47436 0 1223600 -396.47436 -396.47436 5.9569012e-10 -8.1152156e-10 -2.4629476e-09 5.0615395e-09 -396.47436 0 1223619 -396.47436 -396.47436 -4.2919261e-09 -2.9781797e-09 -3.8556916e-09 -6.0419069e-09 -396.47436 0 Loop time of 0.616802 on 1 procs for 577 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.474009018 -396.47436309 -396.47436309 Force two-norm initial, final = 0.332022 8.40769e-12 Force max component initial, final = 0.262716 5.27547e-12 Final line search alpha, max atom move = 1 5.27547e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51028 | 0.51028 | 0.51028 | 0.0 | 82.73 Neigh | 0.015314 | 0.015314 | 0.015314 | 0.0 | 2.48 Comm | 0.019286 | 0.019286 | 0.019286 | 0.0 | 3.13 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.09 Other | | 0.07125 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1223619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223619 -396.3763 -396.3763 50.928383 -298.01705 17.780842 433.02136 -396.3763 0 1223700 -396.37718 -396.37718 -0.33641227 1.7171973 -1.0607155 -1.6657186 -396.37718 0 1223800 -396.37718 -396.37718 -1.2653179 -0.33853549 -1.5432483 -1.9141701 -396.37718 0 1223900 -396.37718 -396.37718 0.70475145 2.9124849 1.5109931 -2.3092236 -396.37718 0 1224000 -396.37719 -396.37719 0.17424162 0.079943111 -0.10833132 0.55111307 -396.37719 0 1224100 -396.37719 -396.37719 1.0079824e-05 0.00021006108 0.0003937589 -0.00057358051 -396.37719 0 1224200 -396.37719 -396.37719 1.3954257e-06 2.1760559e-06 2.7381113e-06 -7.2789007e-07 -396.37719 0 1224300 -396.37719 -396.37719 7.9011526e-08 4.6385386e-08 9.7703832e-08 9.294536e-08 -396.37719 0 1224400 -396.37719 -396.37719 2.8470539e-09 2.7269273e-09 2.0058932e-09 3.8083413e-09 -396.37719 0 1224424 -396.37719 -396.37719 -1.2490453e-08 -1.487845e-08 -1.4289349e-08 -8.3035606e-09 -396.37719 0 Loop time of 0.761543 on 1 procs for 805 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 = -396.376299983 -396.377185054 -396.377185054 Force two-norm initial, final = 0.470844 1.95441e-11 Force max component initial, final = 0.378154 1.2997e-11 Final line search alpha, max atom move = 1 1.2997e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64511 | 0.64511 | 0.64511 | 0.0 | 84.71 Neigh | 0.023089 | 0.023089 | 0.023089 | 0.0 | 3.03 Comm | 0.022934 | 0.022934 | 0.022934 | 0.0 | 3.01 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.10 Other | | 0.06949 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224424 -396.26574 -396.26574 111.38737 -340.79464 47.737424 627.21933 -396.26574 0 1224500 -396.26792 -396.26792 -1.8934639 -4.4496721 -1.1545992 -0.076120376 -396.26792 0 1224600 -396.26793 -396.26793 -5.8119981 -2.938504 -8.4948226 -6.0026678 -396.26793 0 1224700 -396.26793 -396.26793 -1.1400246 -2.587654 -0.42556891 -0.40685075 -396.26793 0 1224800 -396.26794 -396.26794 -0.16011362 0.13557164 -0.079046175 -0.53686634 -396.26794 0 1224900 -396.26794 -396.26794 0.14440129 0.11441662 0.1139935 0.20479376 -396.26794 0 1225000 -396.26794 -396.26794 0.0019314311 0.016143073 0.011873371 -0.02222215 -396.26794 0 1225100 -396.26794 -396.26794 0.00026813743 -0.0018718467 -0.00097480674 0.0036510657 -396.26794 0 1225200 -396.26794 -396.26794 -5.1091066e-09 -2.483554e-07 2.1415401e-07 1.8874069e-08 -396.26794 0 1225201 -396.26794 -396.26794 -8.0868213e-09 7.8550739e-08 -7.792904e-08 -2.4882163e-08 -396.26794 0 Loop time of 1.18482 on 1 procs for 777 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.265736434 -396.267936099 -396.267936099 Force two-norm initial, final = 0.646344 1.95146e-10 Force max component initial, final = 0.547777 6.86295e-11 Final line search alpha, max atom move = 1 6.86295e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0203 | 1.0203 | 1.0203 | 0.0 | 86.12 Neigh | 0.025515 | 0.025515 | 0.025515 | 0.0 | 2.15 Comm | 0.024879 | 0.024879 | 0.024879 | 0.0 | 2.10 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.08 Other | | 0.113 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225201 -396.32649 -396.32649 -24.151213 -30.2077 266.28214 -308.52808 -396.32649 0 1225300 -396.32703 -396.32703 -1.5760206 -1.7468966 -1.3874802 -1.5936849 -396.32703 0 1225400 -396.32703 -396.32703 -1.0247857 -1.9120774 0.037498182 -1.1997779 -396.32703 0 1225500 -396.32704 -396.32704 -0.74803222 -1.7969879 -0.26477722 -0.1823315 -396.32704 0 1225600 -396.32704 -396.32704 0.014817735 0.02960581 0.0078197702 0.0070276241 -396.32704 0 1225700 -396.32704 -396.32704 -8.9693491e-05 -0.00086056143 -0.00037297784 0.00096445879 -396.32704 0 1225800 -396.32704 -396.32704 -5.6056829e-07 4.2991396e-06 6.8787137e-06 -1.2859558e-05 -396.32704 0 1225900 -396.32704 -396.32704 -9.5814156e-09 8.149755e-08 -1.9539196e-07 8.5150161e-08 -396.32704 0 1226000 -396.32704 -396.32704 2.94654e-09 1.5798138e-09 3.6042023e-09 3.6556039e-09 -396.32704 0 1226098 -396.32704 -396.32704 1.0456702e-08 5.192302e-09 1.0870307e-08 1.5307497e-08 -396.32704 0 Loop time of 1.25253 on 1 procs for 897 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.326486705 -396.327035642 -396.327035642 Force two-norm initial, final = 0.366115 1.71744e-11 Force max component initial, final = 0.269485 1.33721e-11 Final line search alpha, max atom move = 1 1.33721e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0939 | 1.0939 | 1.0939 | 0.0 | 87.34 Neigh | 0.029611 | 0.029611 | 0.029611 | 0.0 | 2.36 Comm | 0.029351 | 0.029351 | 0.029351 | 0.0 | 2.34 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.08 Other | | 0.09848 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 1226098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226098 -396.21809 -396.21809 119.9271 -372.19989 84.503472 647.47773 -396.21809 0 1226100 -396.21827 -396.21827 50.907777 100.76495 99.582619 -47.624237 -396.21827 0 1226200 -396.22049 -396.22049 -0.12945087 -0.78261145 -0.13873069 0.53298954 -396.22049 0 1226300 -396.22049 -396.22049 0.059057946 0.096209717 0.13294111 -0.051976985 -396.22049 0 1226400 -396.22049 -396.22049 -0.14741318 -0.087433927 -0.085003817 -0.26980179 -396.22049 0 1226500 -396.22049 -396.22049 -0.0010673603 -0.0036978099 -0.00050649696 0.0010022259 -396.22049 0 1226529 -396.22049 -396.22049 3.7924328e-05 -0.00086496206 0.0007205408 0.00025819424 -396.22049 0 Loop time of 0.856835 on 1 procs for 431 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.218087082 -396.22049277 -396.22049277 Force two-norm initial, final = 0.679254 1.25192e-06 Force max component initial, final = 0.56552 7.55791e-07 Final line search alpha, max atom move = 1 7.55791e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69737 | 0.69737 | 0.69737 | 0.0 | 81.39 Neigh | 0.03974 | 0.03974 | 0.03974 | 0.0 | 4.64 Comm | 0.052842 | 0.052842 | 0.052842 | 0.0 | 6.17 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.05 Other | | 0.06631 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226529 -396.11229 -396.11229 102.98031 -351.67587 72.0379 588.57891 -396.11229 0 1226600 -396.1144 -396.1144 6.0906107 19.338736 -1.7342821 0.66737795 -396.1144 0 1226700 -396.11443 -396.11443 0.054778146 -0.025355587 -0.19673021 0.38642023 -396.11443 0 1226800 -396.11443 -396.11443 -0.070636349 0.17795501 -0.082558093 -0.30730597 -396.11443 0 1226900 -396.11443 -396.11443 1.2846421e-05 0.0094056365 -0.0015449673 -0.0078221299 -396.11443 0 1227000 -396.11443 -396.11443 5.0155785e-06 7.5881846e-05 2.7389797e-05 -8.8224907e-05 -396.11443 0 1227100 -396.11443 -396.11443 5.3556921e-07 6.5665274e-07 2.7333378e-07 6.767211e-07 -396.11443 0 1227200 -396.11443 -396.11443 -1.4999758e-10 -2.4828767e-09 -8.8318284e-10 2.9160668e-09 -396.11443 0 1227272 -396.11443 -396.11443 -8.8131509e-11 -7.9527027e-10 1.1315929e-09 -6.0071712e-10 -396.11443 0 Loop time of 1.03335 on 1 procs for 743 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 = -396.112289122 -396.114429859 -396.114429859 Force two-norm initial, final = 0.624642 2.22704e-12 Force max component initial, final = 0.514144 9.88521e-13 Final line search alpha, max atom move = 1 9.88521e-13 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86607 | 0.86607 | 0.86607 | 0.0 | 83.81 Neigh | 0.057482 | 0.057482 | 0.057482 | 0.0 | 5.56 Comm | 0.022537 | 0.022537 | 0.022537 | 0.0 | 2.18 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.08 Other | | 0.08626 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227272 -396.01359 -396.01359 105.90315 -267.94378 57.724838 527.92839 -396.01359 0 1227300 -396.01529 -396.01529 -6.8068405 -3.9901107 -4.5257437 -11.904667 -396.01529 0 1227400 -396.01538 -396.01538 -0.035035555 -0.15783494 0.37147319 -0.31874492 -396.01538 0 1227500 -396.01538 -396.01538 0.071581983 0.10634927 0.43354098 -0.3251443 -396.01538 0 1227600 -396.01538 -396.01538 0.0057618272 0.0087302435 0.0098701822 -0.0013149441 -396.01538 0 1227700 -396.01538 -396.01538 0.00019227437 0.00023394509 0.00044753314 -0.00010465511 -396.01538 0 1227800 -396.01538 -396.01538 -2.5168968e-08 -2.2299449e-06 -3.679729e-07 2.5224109e-06 -396.01538 0 1227894 -396.01538 -396.01538 -3.2609514e-08 -2.6096023e-08 -2.4177631e-09 -6.9314757e-08 -396.01538 0 Loop time of 0.748359 on 1 procs for 622 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.013586896 -396.015380972 -396.015380972 Force two-norm initial, final = 0.541106 6.49229e-11 Force max component initial, final = 0.461222 6.05499e-11 Final line search alpha, max atom move = 1 6.05499e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64789 | 0.64789 | 0.64789 | 0.0 | 86.57 Neigh | 0.022216 | 0.022216 | 0.022216 | 0.0 | 2.97 Comm | 0.018923 | 0.018923 | 0.018923 | 0.0 | 2.53 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.09 Other | | 0.05857 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227894 -395.9286 -395.9286 96.610711 -208.14208 41.459255 456.51496 -395.9286 0 1227900 -395.92957 -395.92957 43.651473 139.4618 29.352421 -37.859801 -395.92957 0 1228000 -395.92993 -395.92993 -6.3626767 -10.003584 -4.9701492 -4.1142965 -395.92993 0 1228100 -395.92993 -395.92993 0.17656707 0.42680098 -0.51017664 0.61307688 -395.92993 0 1228200 -395.92993 -395.92993 -0.014699758 -0.24103355 0.012314766 0.18461951 -395.92993 0 1228300 -395.92993 -395.92993 0.0016171342 -0.0045328609 0.0093307075 5.3556071e-05 -395.92993 0 1228400 -395.92993 -395.92993 1.2271954e-06 -1.8337351e-05 -5.8860316e-05 8.0879253e-05 -395.92993 0 1228500 -395.92993 -395.92993 8.7343739e-07 8.0126524e-07 9.2741287e-07 8.9163407e-07 -395.92993 0 1228515 -395.92993 -395.92993 2.1569169e-08 3.7520243e-08 7.15092e-08 -4.4321936e-08 -395.92993 0 Loop time of 0.775439 on 1 procs for 621 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 = -395.928599089 -395.929930368 -395.929930368 Force two-norm initial, final = 0.45786 1.09478e-10 Force max component initial, final = 0.398888 6.24886e-11 Final line search alpha, max atom move = 1 6.24886e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62353 | 0.62353 | 0.62353 | 0.0 | 80.41 Neigh | 0.040013 | 0.040013 | 0.040013 | 0.0 | 5.16 Comm | 0.033215 | 0.033215 | 0.033215 | 0.0 | 4.28 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.09 Other | | 0.07782 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1228515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228515 -395.86123 -395.86123 43.831595 -258.75285 34.419753 355.82788 -395.86123 0 1228600 -395.86199 -395.86199 1.3889665 0.68687991 3.9543737 -0.47435406 -395.86199 0 1228700 -395.86199 -395.86199 -1.4015949 -0.50318575 -2.5640369 -1.1375621 -395.86199 0 1228800 -395.86199 -395.86199 -0.03778678 -0.056179134 0.024581365 -0.081762573 -395.86199 0 1228900 -395.86199 -395.86199 -0.005977518 -0.025824397 -0.032739638 0.040631481 -395.86199 0 1229000 -395.86199 -395.86199 1.3030498e-07 -1.4978992e-06 -6.3659831e-06 8.2547972e-06 -395.86199 0 1229100 -395.86199 -395.86199 1.0705238e-08 -3.3913018e-08 -8.3959399e-08 1.4998813e-07 -395.86199 0 1229117 -395.86199 -395.86199 2.2724913e-08 2.9721256e-08 1.6712375e-08 2.1741108e-08 -395.86199 0 Loop time of 1.04178 on 1 procs for 602 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 = -395.861227838 -395.861989284 -395.861989284 Force two-norm initial, final = 0.396442 3.61182e-11 Force max component initial, final = 0.310954 2.59794e-11 Final line search alpha, max atom move = 1 2.59794e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84786 | 0.84786 | 0.84786 | 0.0 | 81.39 Neigh | 0.01872 | 0.01872 | 0.01872 | 0.0 | 1.80 Comm | 0.059282 | 0.059282 | 0.059282 | 0.0 | 5.69 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.06 Other | | 0.1151 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1229117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229117 -395.81224 -395.81224 -6.2637714 -304.6583 30.893913 254.97307 -395.81224 0 1229200 -395.81258 -395.81258 10.552764 11.646297 22.949758 -2.9377637 -395.81258 0 1229300 -395.81259 -395.81259 -0.31035626 -0.055129902 -0.62468771 -0.25125116 -395.81259 0 1229400 -395.81259 -395.81259 -0.033926369 -0.020401314 0.011169744 -0.092547538 -395.81259 0 1229500 -395.81259 -395.81259 0.013700946 0.013602276 0.014797251 0.012703311 -395.81259 0 1229600 -395.81259 -395.81259 3.6343832e-05 -0.00033799124 -0.0001075295 0.00055455224 -395.81259 0 1229700 -395.81259 -395.81259 -2.2409987e-07 -2.9607715e-07 -2.4350945e-07 -1.32713e-07 -395.81259 0 1229800 -395.81259 -395.81259 2.2854265e-09 1.7737446e-08 -1.4677475e-08 3.7963083e-09 -395.81259 0 1229830 -395.81259 -395.81259 -2.9913499e-09 -5.7609002e-09 -8.0065635e-10 -2.4124931e-09 -395.81259 0 Loop time of 1.04109 on 1 procs for 713 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 = -395.812244322 -395.81258658 -395.81258658 Force two-norm initial, final = 0.35267 6.07373e-12 Force max component initial, final = 0.266261 5.03594e-12 Final line search alpha, max atom move = 1 5.03594e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87521 | 0.87521 | 0.87521 | 0.0 | 84.07 Neigh | 0.026786 | 0.026786 | 0.026786 | 0.0 | 2.57 Comm | 0.02172 | 0.02172 | 0.02172 | 0.0 | 2.09 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.08 Other | | 0.1165 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229830 -395.7834 -395.7834 7.9448533 -191.89446 26.464333 189.26469 -395.7834 0 1229900 -395.78354 -395.78354 12.194033 25.824257 0.41035184 10.347489 -395.78354 0 1230000 -395.78354 -395.78354 0.26377402 0.33343724 0.27693701 0.18094782 -395.78354 0 1230100 -395.78354 -395.78354 0.57863486 -0.01755554 1.1593604 0.59409973 -395.78354 0 1230200 -395.78354 -395.78354 0.50668924 0.64236884 0.46360786 0.41409101 -395.78354 0 1230300 -395.78354 -395.78354 -7.7030299e-05 0.00023751365 0.0010214089 -0.0014900134 -395.78354 0 1230400 -395.78354 -395.78354 -2.7977588e-05 0.0015786366 -0.0018442434 0.00018167406 -395.78354 0 1230500 -395.78354 -395.78354 -1.4979661e-06 -1.2687795e-06 -1.0965836e-06 -2.1285354e-06 -395.78354 0 1230600 -395.78354 -395.78354 5.099905e-09 -1.039647e-08 -1.2746087e-08 3.8442273e-08 -395.78354 0 1230674 -395.78354 -395.78354 -1.4239682e-08 -1.2320376e-08 -1.4772099e-08 -1.5626573e-08 -395.78354 0 Loop time of 1.29382 on 1 procs for 844 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.783396695 -395.783538435 -395.783538435 Force two-norm initial, final = 0.23873 2.19757e-11 Force max component initial, final = 0.167716 1.36566e-11 Final line search alpha, max atom move = 1 1.36566e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1344 | 1.1344 | 1.1344 | 0.0 | 87.68 Neigh | 0.013719 | 0.013719 | 0.013719 | 0.0 | 1.06 Comm | 0.024756 | 0.024756 | 0.024756 | 0.0 | 1.91 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.08 Other | | 0.1198 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1230674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230674 -395.77697 -395.77697 45.269851 -9.707397 18.117709 127.39924 -395.77697 0 1230700 -395.77701 -395.77701 0.91108941 1.8304195 0.77238576 0.13046301 -395.77701 0 1230800 -395.77701 -395.77701 -0.17387464 -0.28607631 -0.13478417 -0.10076343 -395.77701 0 1230900 -395.77701 -395.77701 -0.28849708 -0.38738887 -0.03626562 -0.44183675 -395.77701 0 1231000 -395.77701 -395.77701 -0.18206992 -0.18622168 -0.37200172 0.012013642 -395.77701 0 1231100 -395.77701 -395.77701 -0.088303271 -0.11951965 -0.065601681 -0.07978848 -395.77701 0 1231183 -395.77701 -395.77701 1.5237521e-05 -0.00046133326 0.0004161347 9.0911124e-05 -395.77701 0 Loop time of 0.683254 on 1 procs for 509 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 = -395.776971108 -395.77701085 -395.77701085 Force two-norm initial, final = 0.113602 5.51022e-07 Force max component initial, final = 0.111351 4.03245e-07 Final line search alpha, max atom move = 1 4.03245e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59537 | 0.59537 | 0.59537 | 0.0 | 87.14 Neigh | 0.0076075 | 0.0076075 | 0.0076075 | 0.0 | 1.11 Comm | 0.015142 | 0.015142 | 0.015142 | 0.0 | 2.22 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.08 Other | | 0.06451 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1231183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231183 -395.79368 -395.79368 72.126003 164.62184 8.4747579 43.281411 -395.79368 0 1231200 -395.7937 -395.7937 3.3143286 7.987343 -7.1907008 9.1463436 -395.7937 0 1231300 -395.7937 -395.7937 -0.047145382 0.57469574 -1.1335333 0.41740143 -395.7937 0 1231400 -395.7937 -395.7937 0.35277032 0.082381502 1.4598975 -0.48396809 -395.7937 0 1231500 -395.7937 -395.7937 -0.48118647 -1.035484 -0.40671979 -0.001355618 -395.7937 0 1231600 -395.7937 -395.7937 0.11178147 0.10212472 0.1660755 0.067144197 -395.7937 0 1231700 -395.7937 -395.7937 0.00018895882 0.00025025178 0.00014438187 0.00017224281 -395.7937 0 1231800 -395.7937 -395.7937 2.4758361e-07 3.0650601e-07 -1.0444614e-07 5.4069096e-07 -395.7937 0 1231900 -395.7937 -395.7937 -3.3364082e-08 5.9149074e-09 -3.8287071e-09 -1.0217845e-07 -395.7937 0 1232000 -395.7937 -395.7937 4.4847972e-10 3.5270185e-10 6.8562214e-11 9.2417509e-10 -395.7937 0 1232013 -395.7937 -395.7937 -4.8052911e-09 -4.3187366e-09 -6.5498606e-09 -3.5472763e-09 -395.7937 0 Loop time of 1.23012 on 1 procs for 830 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 = -395.793676775 -395.793704512 -395.793704512 Force two-norm initial, final = 0.150239 7.76366e-12 Force max component initial, final = 0.143892 5.72553e-12 Final line search alpha, max atom move = 1 5.72553e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0403 | 1.0403 | 1.0403 | 0.0 | 84.57 Neigh | 0.0027995 | 0.0027995 | 0.0027995 | 0.0 | 0.23 Comm | 0.022415 | 0.022415 | 0.022415 | 0.0 | 1.82 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.07 Other | | 0.1635 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1232013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232013 -395.83263 -395.83263 56.69868 256.77122 -0.71786433 -85.957319 -395.83263 0 1232100 -395.83281 -395.83281 0.59254259 1.0806104 0.1808919 0.51612552 -395.83281 0 1232200 -395.83282 -395.83282 0.35155421 4.0563014 -1.3248757 -1.676763 -395.83282 0 1232300 -395.83282 -395.83282 -0.92063582 -1.7216433 -0.27145182 -0.76881238 -395.83282 0 1232400 -395.83282 -395.83282 -0.11163165 0.18944747 -0.33232511 -0.19201732 -395.83282 0 1232452 -395.83282 -395.83282 -0.00065589676 -0.0010973879 0.00092433831 -0.0017946407 -395.83282 0 Loop time of 0.88568 on 1 procs for 439 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.832632502 -395.83281628 -395.83281628 Force two-norm initial, final = 0.241325 4.54336e-06 Force max component initial, final = 0.224447 1.56885e-06 Final line search alpha, max atom move = 1 1.56885e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77791 | 0.77791 | 0.77791 | 0.0 | 87.83 Neigh | 0.044337 | 0.044337 | 0.044337 | 0.0 | 5.01 Comm | 0.024622 | 0.024622 | 0.024622 | 0.0 | 2.78 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.05 Other | | 0.03825 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232452 -395.89313 -395.89313 -32.890595 192.10171 -14.222445 -276.55105 -395.89313 0 1232500 -395.89384 -395.89384 -2.019139 -0.38373073 -0.42112126 -5.2525651 -395.89384 0 1232600 -395.89387 -395.89387 -0.94822431 1.6667422 -2.6534767 -1.8579384 -395.89387 0 1232700 -395.89387 -395.89387 -0.68345259 1.0695161 -2.0943645 -1.0255094 -395.89387 0 1232800 -395.89387 -395.89387 -0.69376888 -0.46008144 -1.5106735 -0.11055174 -395.89387 0 1232900 -395.89387 -395.89387 -0.011482611 -0.0332003 -0.023951024 0.022703492 -395.89387 0 1233000 -395.89387 -395.89387 -0.032864506 -0.048941672 -0.037483922 -0.012167925 -395.89387 0 1233042 -395.89387 -395.89387 -0.014225918 -0.028931819 0.030165548 -0.043911483 -395.89387 0 Loop time of 1.16792 on 1 procs for 590 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.893129413 -395.893869332 -395.893869332 Force two-norm initial, final = 0.307676 5.36819e-05 Force max component initial, final = 0.241736 3.83863e-05 Final line search alpha, max atom move = 1 3.83863e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.987 | 0.987 | 0.987 | 0.0 | 84.51 Neigh | 0.07462 | 0.07462 | 0.07462 | 0.0 | 6.39 Comm | 0.018322 | 0.018322 | 0.018322 | 0.0 | 1.57 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.05 Other | | 0.08724 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233042 -395.97525 -395.97525 -120.67969 137.8737 -35.930043 -463.98274 -395.97525 0 1233100 -395.97684 -395.97684 2.6219938 -3.3844014 11.956819 -0.70643577 -395.97684 0 1233200 -395.97687 -395.97687 -0.93217234 -1.672027 -2.62255 1.49806 -395.97687 0 1233300 -395.97687 -395.97687 0.004770983 -0.0075739573 0.043658728 -0.021771822 -395.97687 0 1233400 -395.97687 -395.97687 1.284071e-06 0.00040191081 -0.00018260994 -0.00021544865 -395.97687 0 1233500 -395.97687 -395.97687 -6.6834554e-08 -4.306362e-08 -2.1530329e-07 5.786325e-08 -395.97687 0 1233515 -395.97687 -395.97687 2.2666664e-09 8.7052557e-09 2.2505986e-09 -4.155855e-09 -395.97687 0 Loop time of 0.490215 on 1 procs for 473 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 = -395.975252491 -395.976871717 -395.976871717 Force two-norm initial, final = 0.443434 1.23712e-11 Force max component initial, final = 0.405525 7.60621e-12 Final line search alpha, max atom move = 1 7.60621e-12 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40654 | 0.40654 | 0.40654 | 0.0 | 82.93 Neigh | 0.023942 | 0.023942 | 0.023942 | 0.0 | 4.88 Comm | 0.017962 | 0.017962 | 0.017962 | 0.0 | 3.66 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.09 Other | | 0.04121 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233515 -396.07597 -396.07597 -140.99228 216.45656 -60.00052 -579.43288 -396.07597 0 1233600 -396.07823 -396.07823 2.2634712 -22.049004 -52.213127 81.052545 -396.07823 0 1233700 -396.07826 -396.07826 -0.18938034 0.2473732 -0.93442027 0.11890607 -396.07826 0 1233800 -396.07826 -396.07826 -0.3047876 -0.44390903 1.4625465 -1.9330003 -396.07826 0 1233900 -396.07826 -396.07826 0.11203131 0.097392873 0.24242512 -0.0037240492 -396.07826 0 1234000 -396.07826 -396.07826 -0.0017188372 -0.00074486319 0.03606574 -0.040477389 -396.07826 0 1234100 -396.07826 -396.07826 -0.0046473973 -0.0079218881 -0.0082451325 0.0022248286 -396.07826 0 1234200 -396.07826 -396.07826 0.0069456812 0.01555142 0.020114374 -0.014828751 -396.07826 0 1234300 -396.07826 -396.07826 -0.0001263119 -0.00011797638 -0.00013132668 -0.00012963265 -396.07826 0 1234400 -396.07826 -396.07826 1.631452e-09 -4.1893685e-09 4.6597631e-09 4.4239614e-09 -396.07826 0 1234480 -396.07826 -396.07826 -3.5032304e-09 7.2111166e-10 -2.3096875e-09 -8.9211154e-09 -396.07826 0 Loop time of 1.61587 on 1 procs for 965 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.075972162 -396.078261443 -396.078261443 Force two-norm initial, final = 0.564719 1.19988e-11 Force max component initial, final = 0.506324 7.79643e-12 Final line search alpha, max atom move = 1 7.79643e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3854 | 1.3854 | 1.3854 | 0.0 | 85.74 Neigh | 0.038403 | 0.038403 | 0.038403 | 0.0 | 2.38 Comm | 0.039154 | 0.039154 | 0.039154 | 0.0 | 2.42 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.05 Other | | 0.1518 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234480 -396.18837 -396.18837 -115.4936 343.05522 -67.72919 -621.80683 -396.18837 0 1234500 -396.19067 -396.19067 149.69493 272.22987 181.22373 -4.3688035 -396.19067 0 1234600 -396.19093 -396.19093 0.71423719 11.266082 -8.3202107 -0.80316014 -396.19093 0 1234700 -396.19094 -396.19094 2.3042588 -0.15358859 4.6249294 2.4414356 -396.19094 0 1234800 -396.19094 -396.19094 -0.66975528 -0.86278163 0.13098375 -1.277468 -396.19094 0 1234900 -396.19094 -396.19094 -0.25445992 -0.26353799 -0.28923708 -0.21060468 -396.19094 0 1235000 -396.19094 -396.19094 -0.0024596732 -0.0035724301 0.0061778557 -0.0099844452 -396.19094 0 1235100 -396.19094 -396.19094 -0.0023760933 -0.0023931457 -0.0022459234 -0.0024892107 -396.19094 0 1235126 -396.19094 -396.19094 -0.0035780546 0.00089936713 -0.0038764678 -0.0077570631 -396.19094 0 Loop time of 1.02066 on 1 procs for 646 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.188373612 -396.190936579 -396.190936579 Force two-norm initial, final = 0.645233 7.78181e-06 Force max component initial, final = 0.543229 6.778e-06 Final line search alpha, max atom move = 1 6.778e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81489 | 0.81489 | 0.81489 | 0.0 | 79.84 Neigh | 0.11157 | 0.11157 | 0.11157 | 0.0 | 10.93 Comm | 0.019938 | 0.019938 | 0.019938 | 0.0 | 1.95 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.06 Other | | 0.07349 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235126 -396.30442 -396.30442 -95.869971 403.74314 -70.037897 -621.31516 -396.30442 0 1235200 -396.30694 -396.30694 2.1126427 -0.61160673 2.7230376 4.2264972 -396.30694 0 1235300 -396.30696 -396.30696 -2.6791569 -2.6549712 -2.736588 -2.6459114 -396.30696 0 1235400 -396.30696 -396.30696 0.70499967 0.27751644 0.94736883 0.89011372 -396.30696 0 1235500 -396.30696 -396.30696 -0.29197937 1.0881023 -1.6723118 -0.2917286 -396.30696 0 1235600 -396.30696 -396.30696 -0.01247899 0.026783342 -0.032130288 -0.032090025 -396.30696 0 1235700 -396.30696 -396.30696 -0.0031362343 -0.0021279843 -0.0045099392 -0.0027707793 -396.30696 0 1235800 -396.30696 -396.30696 -2.0199612e-05 -1.45305e-05 -3.9959423e-06 -4.2072395e-05 -396.30696 0 1235900 -396.30696 -396.30696 6.928367e-08 9.8063398e-08 2.5803604e-08 8.3984006e-08 -396.30696 0 1235944 -396.30696 -396.30696 -1.9391318e-10 -7.2695097e-10 3.3328852e-09 -3.1876738e-09 -396.30696 0 Loop time of 1.28794 on 1 procs for 818 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.304416863 -396.30695663 -396.30695663 Force two-norm initial, final = 0.672229 6.49935e-12 Force max component initial, final = 0.542697 2.91107e-12 Final line search alpha, max atom move = 1 2.91107e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1184 | 1.1184 | 1.1184 | 0.0 | 86.83 Neigh | 0.032387 | 0.032387 | 0.032387 | 0.0 | 2.51 Comm | 0.024024 | 0.024024 | 0.024024 | 0.0 | 1.87 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.07 Other | | 0.1121 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 66 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 : 1235944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235944 -396.41603 -396.41603 -47.690548 395.94151 -65.863348 -473.14981 -396.41603 0 1236000 -396.41739 -396.41739 -9.3592686 -32.178025 22.30148 -18.201261 -396.41739 0 1236100 -396.41742 -396.41742 -0.79001598 -1.7816896 -2.5351962 1.9468379 -396.41742 0 1236200 -396.41742 -396.41742 0.090191441 0.10564564 0.086397424 0.078531261 -396.41742 0 1236300 -396.41742 -396.41742 -4.34315e-05 -0.0032737083 0.0052020273 -0.0020586135 -396.41742 0 1236400 -396.41742 -396.41742 -1.1437392e-07 -3.8761894e-07 -4.6221771e-07 5.0671488e-07 -396.41742 0 1236500 -396.41742 -396.41742 1.7397842e-09 7.9363349e-10 1.287613e-09 3.1381062e-09 -396.41742 0 1236511 -396.41742 -396.41742 1.2350723e-09 5.1942605e-09 -5.4189836e-10 -9.4714539e-10 -396.41742 0 Loop time of 1.13344 on 1 procs for 567 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.416025013 -396.417417241 -396.417417241 Force two-norm initial, final = 0.557972 4.78625e-12 Force max component initial, final = 0.413216 4.53454e-12 Final line search alpha, max atom move = 1 4.53454e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88694 | 0.88694 | 0.88694 | 0.0 | 78.25 Neigh | 0.039536 | 0.039536 | 0.039536 | 0.0 | 3.49 Comm | 0.063453 | 0.063453 | 0.063453 | 0.0 | 5.60 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.05 Other | | 0.1428 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236511 -396.51107 -396.51107 28.00827 376.82052 -28.094895 -264.70082 -396.51107 0 1236600 -396.51145 -396.51145 3.004172 0.73839422 6.5132463 1.7608754 -396.51145 0 1236700 -396.51145 -396.51145 1.4716907 -1.318416 3.0212892 2.7121989 -396.51145 0 1236800 -396.51146 -396.51146 2.3457435 -0.16497107 1.9819199 5.2202818 -396.51146 0 1236900 -396.51146 -396.51146 0.2102204 0.16478371 0.099052192 0.36682531 -396.51146 0 1237000 -396.51146 -396.51146 -0.0048838261 -0.020982505 -0.0057433849 0.012074412 -396.51146 0 1237100 -396.51146 -396.51146 -6.9329564e-05 -0.00069820968 0.00014870009 0.00034152089 -396.51146 0 1237200 -396.51146 -396.51146 -1.9100382e-05 1.7604975e-05 -0.0001727097 9.7803575e-05 -396.51146 0 1237295 -396.51146 -396.51146 1.0041387e-08 1.3731417e-08 -9.8864721e-09 2.6279216e-08 -396.51146 0 Loop time of 1.5355 on 1 procs for 784 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 = -396.511070106 -396.511457404 -396.511457404 Force two-norm initial, final = 0.408174 3.82712e-11 Force max component initial, final = 0.329065 2.29527e-11 Final line search alpha, max atom move = 1 2.29527e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3848 | 1.3848 | 1.3848 | 0.0 | 90.19 Neigh | 0.0097342 | 0.0097342 | 0.0097342 | 0.0 | 0.63 Comm | 0.020882 | 0.020882 | 0.020882 | 0.0 | 1.36 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.05 Other | | 0.1191 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1237295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237295 -396.58374 -396.58374 27.417288 280.15818 17.844247 -215.75056 -396.58374 0 1237300 -396.58386 -396.58386 -66.852158 -132.4678 53.205196 -121.29387 -396.58386 0 1237400 -396.58394 -396.58394 0.72216939 1.489271 -1.3745659 2.0518031 -396.58394 0 1237500 -396.58394 -396.58394 -0.016096696 -0.0072059919 -0.043578417 0.0024943222 -396.58394 0 1237600 -396.58394 -396.58394 -6.2804805e-06 -0.00056006895 0.00047824718 6.2980325e-05 -396.58394 0 1237700 -396.58394 -396.58394 2.4858688e-05 3.4121147e-05 3.2936887e-05 7.5180306e-06 -396.58394 0 1237797 -396.58394 -396.58394 -1.9788247e-09 -3.4763647e-09 -7.0817295e-10 -1.7519364e-09 -396.58394 0 Loop time of 0.987 on 1 procs for 502 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 = -396.583741581 -396.583943975 -396.583943975 Force two-norm initial, final = 0.311655 6.27043e-12 Force max component initial, final = 0.244654 3.03521e-12 Final line search alpha, max atom move = 1 3.03521e-12 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81652 | 0.81652 | 0.81652 | 0.0 | 82.73 Neigh | 0.026612 | 0.026612 | 0.026612 | 0.0 | 2.70 Comm | 0.013383 | 0.013383 | 0.013383 | 0.0 | 1.36 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.05 Other | | 0.1299 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1237797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237797 -396.63481 -396.63481 -1.802092 146.86772 64.569224 -216.84322 -396.63481 0 1237800 -396.63485 -396.63485 56.949673 -34.954317 169.83902 35.964314 -396.63485 0 1237900 -396.635 -396.635 -9.1531478 -12.217786 -3.0939764 -12.147681 -396.635 0 1238000 -396.635 -396.635 -0.25948422 -0.74518306 -0.96602967 0.93276007 -396.635 0 1238100 -396.635 -396.635 0.27150572 0.17112927 0.39616434 0.24722354 -396.635 0 1238200 -396.635 -396.635 -0.0033083824 -0.0028682709 -0.0028455827 -0.0042112935 -396.635 0 1238274 -396.635 -396.635 -0.0018268525 -0.0030642498 -0.00038825012 -0.0020280575 -396.635 0 Loop time of 0.990534 on 1 procs for 477 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.63481455 -396.635003338 -396.635003338 Force two-norm initial, final = 0.238192 3.31803e-06 Force max component initial, final = 0.189362 2.67554e-06 Final line search alpha, max atom move = 1 2.67554e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77324 | 0.77324 | 0.77324 | 0.0 | 78.06 Neigh | 0.056841 | 0.056841 | 0.056841 | 0.0 | 5.74 Comm | 0.078507 | 0.078507 | 0.078507 | 0.0 | 7.93 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.05 Other | | 0.08137 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 52 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 : 1238274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238274 -396.66579 -396.66579 -14.64649 17.296014 114.04403 -175.27951 -396.66579 0 1238300 -396.66591 -396.66591 7.0634691 6.5898066 9.1059712 5.4946295 -396.66591 0 1238400 -396.66592 -396.66592 2.1805411 1.2588363 4.1500544 1.1327326 -396.66592 0 1238500 -396.66592 -396.66592 2.4356675 2.1462939 1.3087637 3.8519447 -396.66592 0 1238600 -396.66592 -396.66592 0.61685304 -0.021227999 1.1097396 0.76204749 -396.66592 0 1238700 -396.66592 -396.66592 -0.068169985 -0.090667948 -0.042317394 -0.071524615 -396.66592 0 1238800 -396.66592 -396.66592 -0.0026835053 -0.010068343 0.0013787029 0.00063912427 -396.66592 0 1238900 -396.66592 -396.66592 -0.0031777063 -0.0037446225 0.00036056762 -0.006149064 -396.66592 0 1239000 -396.66592 -396.66592 -2.9211389e-05 -3.1905999e-05 -2.7245278e-05 -2.8482889e-05 -396.66592 0 1239100 -396.66592 -396.66592 1.0393194e-08 4.1833165e-09 -2.5806507e-09 2.9576915e-08 -396.66592 0 1239137 -396.66592 -396.66592 -9.3746167e-10 -1.8497999e-09 -9.6008321e-10 -2.5019343e-12 -396.66592 0 Loop time of 1.04782 on 1 procs for 863 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.665788287 -396.665923753 -396.665923753 Force two-norm initial, final = 0.185613 3.281e-12 Force max component initial, final = 0.153062 1.61524e-12 Final line search alpha, max atom move = 1 1.61524e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89936 | 0.89936 | 0.89936 | 0.0 | 85.83 Neigh | 0.014902 | 0.014902 | 0.014902 | 0.0 | 1.42 Comm | 0.025132 | 0.025132 | 0.025132 | 0.0 | 2.40 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.013143 | 0.013143 | 0.013143 | 0.0 | 1.25 Other | | 0.09512 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1239137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239137 -396.67697 -396.67697 -3.5871067 -93.495824 164.37593 -81.64143 -396.67697 0 1239200 -396.67702 -396.67702 -10.031511 -14.284681 -12.026002 -3.7838505 -396.67702 0 1239300 -396.67702 -396.67702 -2.1405874 -0.72109124 -0.62072945 -5.0799416 -396.67702 0 1239400 -396.67702 -396.67702 -0.3252655 -0.58833626 -0.21712786 -0.17033239 -396.67702 0 1239500 -396.67702 -396.67702 -0.001484576 -0.0061332502 -0.0066409382 0.0083204604 -396.67702 0 1239600 -396.67702 -396.67702 -0.00019852632 -0.00025324319 -0.00019152974 -0.00015080602 -396.67702 0 1239700 -396.67702 -396.67702 4.1339809e-07 4.7538457e-05 2.2150703e-05 -6.8448966e-05 -396.67702 0 1239800 -396.67702 -396.67702 -1.0547636e-07 -9.8482819e-08 -9.8920378e-08 -1.1902587e-07 -396.67702 0 1239900 -396.67702 -396.67702 -2.7439801e-09 3.0709934e-09 -8.6930252e-09 -2.6099085e-09 -396.67702 0 1239935 -396.67702 -396.67702 5.2161474e-10 1.6116258e-09 -2.3619925e-09 2.3152109e-09 -396.67702 0 Loop time of 1.08846 on 1 procs for 798 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.676973284 -396.677021458 -396.677021458 Force two-norm initial, final = 0.180562 4.17021e-12 Force max component initial, final = 0.143535 2.06225e-12 Final line search alpha, max atom move = 1 2.06225e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95297 | 0.95297 | 0.95297 | 0.0 | 87.55 Neigh | 0.0064137 | 0.0064137 | 0.0064137 | 0.0 | 0.59 Comm | 0.022353 | 0.022353 | 0.022353 | 0.0 | 2.05 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.07 Other | | 0.1057 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1239935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239935 -396.66725 -396.66725 9.4142683 -194.87512 205.38024 17.737685 -396.66725 0 1240000 -396.66729 -396.66729 0.093158026 -0.050678243 -0.090507186 0.42065951 -396.66729 0 1240075 -396.66729 -396.66729 -0.068468513 -0.0394714 -0.097732964 -0.068201174 -396.66729 0 Loop time of 0.164698 on 1 procs for 140 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.667252975 -396.667285982 -396.667285982 Force two-norm initial, final = 0.247764 0.000116601 Force max component initial, final = 0.179338 8.53276e-05 Final line search alpha, max atom move = 1 8.53276e-05 Iterations, force evaluations = 140 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14624 | 0.14624 | 0.14624 | 0.0 | 88.79 Neigh | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.49 Comm | 0.003973 | 0.003973 | 0.003973 | 0.0 | 2.41 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.09 Other | | 0.01351 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 1240075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240075 -396.63469 -396.63469 5.2329385 -292.47524 222.4178 85.756247 -396.63469 0 1240100 -396.63475 -396.63475 0.33505238 -0.7912009 -0.41859558 2.2149536 -396.63475 0 1240200 -396.63475 -396.63475 -0.0064265153 0.091685778 0.040645604 -0.15161093 -396.63475 0 1240300 -396.63475 -396.63475 -0.0042867285 -0.0037355778 -0.0043834968 -0.0047411108 -396.63475 0 1240400 -396.63475 -396.63475 1.3586725e-06 3.9649997e-06 -1.3506262e-05 1.361728e-05 -396.63475 0 1240500 -396.63475 -396.63475 2.817038e-09 3.3175667e-08 -2.9853232e-08 5.1286794e-09 -396.63475 0 1240600 -396.63475 -396.63475 -1.7462471e-08 -2.7560648e-08 -1.1455955e-08 -1.3370811e-08 -396.63475 0 1240700 -396.63475 -396.63475 1.4042581e-08 3.5156792e-08 1.7469511e-08 -1.049856e-08 -396.63475 0 1240720 -396.63475 -396.63475 4.7746477e-09 9.6913885e-09 -3.2253188e-09 7.8578735e-09 -396.63475 0 Loop time of 1.20849 on 1 procs for 645 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.634690348 -396.634754371 -396.634754371 Force two-norm initial, final = 0.329598 1.19437e-11 Force max component initial, final = 0.255392 8.46458e-12 Final line search alpha, max atom move = 1 8.46458e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0449 | 1.0449 | 1.0449 | 0.0 | 86.47 Neigh | 0.0049884 | 0.0049884 | 0.0049884 | 0.0 | 0.41 Comm | 0.049762 | 0.049762 | 0.049762 | 0.0 | 4.12 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.05 Other | | 0.108 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240720 -396.57828 -396.57828 -6.570325 -384.53453 204.26363 160.55993 -396.57828 0 1240800 -396.57841 -396.57841 -0.13205117 0.01753897 -0.022122537 -0.39156995 -396.57841 0 1240900 -396.57841 -396.57841 -0.041025872 0.014203584 -0.21333887 0.076057674 -396.57841 0 1241000 -396.57841 -396.57841 -0.018860037 -0.0032271307 0.056672706 -0.11002569 -396.57841 0 1241100 -396.57841 -396.57841 -8.2959827e-05 -0.0021429436 -0.0014904459 0.00338451 -396.57841 0 1241180 -396.57841 -396.57841 -8.0263703e-06 1.1109416e-05 -3.1230456e-05 -3.9580705e-06 -396.57841 0 Loop time of 0.642492 on 1 procs for 460 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 = -396.578282375 -396.578409303 -396.578409303 Force two-norm initial, final = 0.405764 3.09117e-08 Force max component initial, final = 0.33578 2.72656e-08 Final line search alpha, max atom move = 1 2.72656e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54553 | 0.54553 | 0.54553 | 0.0 | 84.91 Neigh | 0.024477 | 0.024477 | 0.024477 | 0.0 | 3.81 Comm | 0.013793 | 0.013793 | 0.013793 | 0.0 | 2.15 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.07 Other | | 0.05812 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1241180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241180 -396.50146 -396.50146 15.634388 -427.13792 149.62229 324.41879 -396.50146 0 1241200 -396.50184 -396.50184 -37.221722 -38.668627 -21.995088 -51.00145 -396.50184 0 1241300 -396.50189 -396.50189 -7.5871981 -11.853338 -2.0259273 -8.8823288 -396.50189 0 1241400 -396.5019 -396.5019 -2.8317213 -2.2902 -4.8478868 -1.3570773 -396.5019 0 1241500 -396.50191 -396.50191 -2.7912693 -3.8244058 -2.6960899 -1.8533122 -396.50191 0 1241600 -396.50191 -396.50191 0.15363565 0.050686825 0.40424221 0.0059779152 -396.50191 0 1241700 -396.50191 -396.50191 0.11422254 0.18018835 0.087225172 0.075254103 -396.50191 0 1241742 -396.50191 -396.50191 -0.0017899278 -0.0066512187 -0.018566847 0.019848283 -396.50191 0 Loop time of 0.689292 on 1 procs for 562 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.501460361 -396.501907602 -396.501907602 Force two-norm initial, final = 0.490226 2.5662e-05 Force max component initial, final = 0.372981 1.7329e-05 Final line search alpha, max atom move = 1 1.7329e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57733 | 0.57733 | 0.57733 | 0.0 | 83.76 Neigh | 0.036853 | 0.036853 | 0.036853 | 0.0 | 5.35 Comm | 0.018797 | 0.018797 | 0.018797 | 0.0 | 2.73 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.09 Other | | 0.05554 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 68 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 : 1241742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241742 -396.41435 -396.41435 87.963488 -387.73131 94.466382 557.15539 -396.41435 0 1241800 -396.41577 -396.41577 -0.33461765 8.0372815 -1.3546466 -7.6864879 -396.41577 0 1241900 -396.4158 -396.4158 2.6827336 0.30684421 3.1977021 4.5436545 -396.4158 0 1242000 -396.41581 -396.41581 1.6602915 1.1441825 1.8168184 2.0198737 -396.41581 0 1242100 -396.41581 -396.41581 0.0086277825 0.1218804 -0.16606669 0.070069639 -396.41581 0 1242200 -396.41581 -396.41581 -0.010300966 -0.0068135041 -0.013418869 -0.010670525 -396.41581 0 1242300 -396.41581 -396.41581 -0.00022565657 -0.00010382898 -0.00031610628 -0.00025703446 -396.41581 0 1242400 -396.41581 -396.41581 -2.7411296e-07 -2.3092533e-07 7.6340083e-08 -6.6775364e-07 -396.41581 0 1242500 -396.41581 -396.41581 7.4210663e-08 -8.2267113e-08 3.9714035e-07 -9.2241245e-08 -396.41581 0 1242563 -396.41581 -396.41581 2.0784165e-08 1.9431814e-08 2.2172462e-08 2.074822e-08 -396.41581 0 Loop time of 0.961014 on 1 procs for 821 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 = -396.414345618 -396.415806048 -396.415806048 Force two-norm initial, final = 0.611691 3.16841e-11 Force max component initial, final = 0.486524 1.93619e-11 Final line search alpha, max atom move = 1 1.93619e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82383 | 0.82383 | 0.82383 | 0.0 | 85.73 Neigh | 0.019449 | 0.019449 | 0.019449 | 0.0 | 2.02 Comm | 0.024202 | 0.024202 | 0.024202 | 0.0 | 2.52 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.09 Other | | 0.09247 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242563 -396.32886 -396.32886 104.47032 -335.33887 56.444335 592.30549 -396.32886 0 1242600 -396.33048 -396.33048 24.788125 75.777168 -21.408894 19.9961 -396.33048 0 1242700 -396.33058 -396.33058 1.1818671 0.62881167 -0.91211316 3.8289028 -396.33058 0 1242800 -396.33058 -396.33058 -0.93856764 -1.7738178 -1.0555434 0.013658262 -396.33058 0 1242900 -396.33058 -396.33058 -0.087708059 -0.41673953 -0.10298383 0.25659918 -396.33058 0 1242970 -396.33058 -396.33058 -0.055166333 -0.047572118 -0.048379858 -0.069547024 -396.33058 0 Loop time of 0.474768 on 1 procs for 407 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.328863247 -396.330582033 -396.330582033 Force two-norm initial, final = 0.612949 0.000111441 Force max component initial, final = 0.517267 6.0725e-05 Final line search alpha, max atom move = 1 6.0725e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38652 | 0.38652 | 0.38652 | 0.0 | 81.41 Neigh | 0.03295 | 0.03295 | 0.03295 | 0.0 | 6.94 Comm | 0.014109 | 0.014109 | 0.014109 | 0.0 | 2.97 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.09 Other | | 0.04066 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 65 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 : 1242970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242970 -396.25091 -396.25091 106.4046 -240.94072 46.33691 513.81761 -396.25091 0 1243000 -396.25219 -396.25219 26.985939 102.73393 64.213129 -85.989239 -396.25219 0 1243100 -396.25225 -396.25225 0.26079603 1.4573448 -0.8400819 0.16512516 -396.25225 0 1243200 -396.25226 -396.25226 1.500718 1.4041161 2.332233 0.76580493 -396.25226 0 1243300 -396.25226 -396.25226 0.40967044 0.23025242 -0.23712565 1.2358846 -396.25226 0 1243400 -396.25226 -396.25226 0.15537416 -0.051683381 0.47239999 0.045405887 -396.25226 0 1243500 -396.25226 -396.25226 -0.0061097091 -0.0088882133 -0.00034508264 -0.0090958315 -396.25226 0 1243600 -396.25226 -396.25226 -0.00018464317 -0.00021137054 -0.00037810553 3.5546564e-05 -396.25226 0 1243700 -396.25226 -396.25226 2.8527913e-08 -1.3987767e-08 1.1879969e-07 -1.9228182e-08 -396.25226 0 1243800 -396.25226 -396.25226 3.3957965e-11 -3.0925205e-09 1.7464004e-09 1.447994e-09 -396.25226 0 1243804 -396.25226 -396.25226 1.8103751e-09 1.8807525e-09 1.585319e-09 1.9650538e-09 -396.25226 0 Loop time of 1.30387 on 1 procs for 834 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 = -396.250907112 -396.252256272 -396.252256272 Force two-norm initial, final = 0.513488 3.57962e-12 Force max component initial, final = 0.448773 1.71607e-12 Final line search alpha, max atom move = 1 1.71607e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1221 | 1.1221 | 1.1221 | 0.0 | 86.06 Neigh | 0.057368 | 0.057368 | 0.057368 | 0.0 | 4.40 Comm | 0.041847 | 0.041847 | 0.041847 | 0.0 | 3.21 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.07 Other | | 0.08148 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243804 -396.1847 -396.1847 80.669163 -205.26957 45.633706 401.64335 -396.1847 0 1243900 -396.18556 -396.18556 -1.4805826 -14.164343 -1.8906852 11.61328 -396.18556 0 1244000 -396.18556 -396.18556 -0.83118915 -1.1953801 -1.2018375 -0.096349854 -396.18556 0 1244100 -396.18556 -396.18556 -0.27160088 -0.43325364 0.21238167 -0.59393067 -396.18556 0 1244200 -396.18556 -396.18556 -0.011179948 -0.094271072 0.044086826 0.016644403 -396.18556 0 1244228 -396.18556 -396.18556 -0.16079095 -0.18167876 -0.12321783 -0.17747625 -396.18556 0 Loop time of 0.653661 on 1 procs for 424 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 = -396.184696865 -396.185564478 -396.185564478 Force two-norm initial, final = 0.409337 0.000246899 Force max component initial, final = 0.350837 0.00015873 Final line search alpha, max atom move = 1 0.00015873 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54424 | 0.54424 | 0.54424 | 0.0 | 83.26 Neigh | 0.015228 | 0.015228 | 0.015228 | 0.0 | 2.33 Comm | 0.01333 | 0.01333 | 0.01333 | 0.0 | 2.04 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.07 Other | | 0.08033 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1244228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244228 -396.13226 -396.13226 6.9153205 -281.17445 38.887762 263.03265 -396.13226 0 1244300 -396.13265 -396.13265 -5.6771926 -7.4825289 -15.448491 5.899442 -396.13265 0 1244400 -396.13265 -396.13265 1.7476965 1.979052 2.659203 0.60483465 -396.13265 0 1244500 -396.13265 -396.13265 -0.17334783 0.55214738 -1.123173 0.050982149 -396.13265 0 1244600 -396.13265 -396.13265 -0.16932633 -0.83031066 0.31010187 0.012229799 -396.13265 0 1244700 -396.13265 -396.13265 -0.00026729989 0.0032069369 -0.0034619871 -0.00054684947 -396.13265 0 1244762 -396.13265 -396.13265 -5.4301161e-06 -1.6711154e-05 5.1876848e-06 -4.7668789e-06 -396.13265 0 Loop time of 0.607439 on 1 procs for 534 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 = -396.132257694 -396.132649896 -396.132649896 Force two-norm initial, final = 0.344805 6.52172e-08 Force max component initial, final = 0.245628 1.58827e-08 Final line search alpha, max atom move = 1 1.58827e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51812 | 0.51812 | 0.51812 | 0.0 | 85.30 Neigh | 0.017195 | 0.017195 | 0.017195 | 0.0 | 2.83 Comm | 0.017204 | 0.017204 | 0.017204 | 0.0 | 2.83 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.10 Other | | 0.0542 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1244762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244762 -396.09491 -396.09491 -24.973848 -256.81596 25.529945 156.36447 -396.09491 0 1244800 -396.09504 -396.09504 1.7672876 -3.1870629 17.43591 -8.9469843 -396.09504 0 1244900 -396.09505 -396.09505 0.21948275 0.66751485 0.22407771 -0.23314431 -396.09505 0 1245000 -396.09505 -396.09505 0.0048611615 0.02819021 -0.13773588 0.12412916 -396.09505 0 1245100 -396.09505 -396.09505 -0.025352516 -0.090112473 0.00035169783 0.013703226 -396.09505 0 1245200 -396.09505 -396.09505 4.4273845e-05 -2.1837038e-05 0.00027589377 -0.0001212352 -396.09505 0 1245300 -396.09505 -396.09505 4.2269566e-09 -1.1293138e-09 5.4969077e-09 8.3132758e-09 -396.09505 0 1245366 -396.09505 -396.09505 -1.8797771e-09 -4.4510041e-09 -2.8080371e-09 1.6197099e-09 -396.09505 0 Loop time of 0.792329 on 1 procs for 604 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 = -396.094907369 -396.095046625 -396.095046625 Force two-norm initial, final = 0.266293 5.49724e-12 Force max component initial, final = 0.224355 3.88896e-12 Final line search alpha, max atom move = 1 3.88896e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65895 | 0.65895 | 0.65895 | 0.0 | 83.17 Neigh | 0.0060558 | 0.0060558 | 0.0060558 | 0.0 | 0.76 Comm | 0.018122 | 0.018122 | 0.018122 | 0.0 | 2.29 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.08 Other | | 0.1084 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1245366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245366 -396.0754 -396.0754 -14.281874 -125.38516 5.3349663 77.204577 -396.0754 0 1245400 -396.07543 -396.07543 -0.4151993 -3.4780828 3.2209546 -0.98846975 -396.07543 0 1245500 -396.07543 -396.07543 0.16713917 0.089759376 1.036022 -0.62436383 -396.07543 0 1245600 -396.07543 -396.07543 -0.76121251 -0.89950933 -0.56000696 -0.82412124 -396.07543 0 1245700 -396.07543 -396.07543 -0.16483691 -0.29863963 0.1001453 -0.2960164 -396.07543 0 1245756 -396.07543 -396.07543 -0.13411998 -0.18398149 -0.098837 -0.11954145 -396.07543 0 Loop time of 0.674881 on 1 procs for 390 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.075401283 -396.075428347 -396.075428347 Force two-norm initial, final = 0.129553 0.000226105 Force max component initial, final = 0.109536 0.000160737 Final line search alpha, max atom move = 1 0.000160737 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58728 | 0.58728 | 0.58728 | 0.0 | 87.02 Neigh | 0.0020669 | 0.0020669 | 0.0020669 | 0.0 | 0.31 Comm | 0.01121 | 0.01121 | 0.01121 | 0.0 | 1.66 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.06 Other | | 0.07381 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1245756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245756 -396.07569 -396.07569 6.5360649 35.959147 -17.584187 1.233235 -396.07569 0 1245800 -396.0757 -396.0757 -1.1130053 -2.0126116 -0.35157198 -0.9748324 -396.0757 0 1245900 -396.0757 -396.0757 -0.17142802 -0.3092578 -1.0487726 0.84374635 -396.0757 0 1246000 -396.0757 -396.0757 -0.062261222 0.14227343 -0.47425441 0.14519731 -396.0757 0 1246100 -396.0757 -396.0757 -0.015552599 -0.039718237 -0.050408023 0.043468462 -396.0757 0 1246200 -396.0757 -396.0757 0.00013920398 -0.001818537 0.0016302155 0.00060593341 -396.0757 0 1246300 -396.0757 -396.0757 7.7322629e-05 2.3463817e-05 0.00011762861 9.0875461e-05 -396.0757 0 1246400 -396.0757 -396.0757 7.7300713e-08 -1.0868894e-07 -2.2388655e-07 5.6447763e-07 -396.0757 0 1246500 -396.0757 -396.0757 4.982014e-08 1.8707904e-08 3.8299074e-08 9.2453443e-08 -396.0757 0 1246556 -396.0757 -396.0757 -1.4224418e-09 -1.4003986e-09 2.1399374e-10 -3.0809206e-09 -396.0757 0 Loop time of 0.838106 on 1 procs for 800 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 = -396.075690402 -396.075699795 -396.075699795 Force two-norm initial, final = 0.0371157 3.42062e-12 Force max component initial, final = 0.0314137 2.69148e-12 Final line search alpha, max atom move = 1 2.69148e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73192 | 0.73192 | 0.73192 | 0.0 | 87.33 Neigh | 0.0032542 | 0.0032542 | 0.0032542 | 0.0 | 0.39 Comm | 0.031554 | 0.031554 | 0.031554 | 0.0 | 3.76 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.09 Other | | 0.07042 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1246556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246556 -396.09599 -396.09599 14.715453 169.37707 -35.852686 -89.378023 -396.09599 0 1246600 -396.09609 -396.09609 -2.9545742 -1.8622938 -2.7215668 -4.2798621 -396.09609 0 1246700 -396.09609 -396.09609 -1.5436776 -0.64109119 -1.7974943 -2.1924474 -396.09609 0 1246800 -396.09609 -396.09609 -1.3775229 0.39655225 -1.1849384 -3.3441826 -396.09609 0 1246900 -396.09609 -396.09609 -1.3753751 -0.74970895 -1.177051 -2.1993654 -396.09609 0 1247000 -396.09609 -396.09609 -0.13856284 -0.30565185 0.043120981 -0.15315764 -396.09609 0 1247100 -396.09609 -396.09609 -0.014593392 0.014908469 -0.016622674 -0.042065971 -396.09609 0 1247200 -396.09609 -396.09609 -0.010402063 0.01752014 -0.034543987 -0.014182343 -396.09609 0 1247300 -396.09609 -396.09609 -3.5952301e-06 1.9142502e-05 -5.5045398e-06 -2.4423653e-05 -396.09609 0 1247400 -396.09609 -396.09609 -2.3598354e-08 -2.5837771e-08 -2.314613e-08 -2.1811161e-08 -396.09609 0 1247469 -396.09609 -396.09609 1.0787882e-08 8.2306057e-09 1.7727844e-08 6.405197e-09 -396.09609 0 Loop time of 1.71492 on 1 procs for 913 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.095988029 -396.096091666 -396.096091666 Force two-norm initial, final = 0.173936 2.04953e-11 Force max component initial, final = 0.147967 1.54874e-11 Final line search alpha, max atom move = 1 1.54874e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4989 | 1.4989 | 1.4989 | 0.0 | 87.40 Neigh | 0.01192 | 0.01192 | 0.01192 | 0.0 | 0.70 Comm | 0.023565 | 0.023565 | 0.023565 | 0.0 | 1.37 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.05 Other | | 0.1795 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1247469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247469 -396.1355 -396.1355 -23.153665 194.44233 -47.050275 -216.85305 -396.1355 0 1247500 -396.13588 -396.13588 -0.067520124 1.5842209 -3.8042124 2.0174312 -396.13588 0 1247600 -396.1359 -396.1359 1.4838642 0.80429326 2.4418762 1.2054232 -396.1359 0 1247700 -396.1359 -396.1359 -0.14638393 -0.069411584 -0.053459355 -0.31628084 -396.1359 0 1247800 -396.1359 -396.1359 -0.097237076 -0.20990693 0.01553261 -0.097336909 -396.1359 0 1247900 -396.1359 -396.1359 0.00012699254 0.0035041926 -0.0045683083 0.0014450933 -396.1359 0 1247944 -396.1359 -396.1359 -1.565319e-05 -0.0003183041 -0.00024521645 0.00051656097 -396.1359 0 Loop time of 0.919261 on 1 procs for 475 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.135498426 -396.135904928 -396.135904928 Force two-norm initial, final = 0.266424 1.06268e-06 Force max component initial, final = 0.189439 4.51293e-07 Final line search alpha, max atom move = 1 4.51293e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78983 | 0.78983 | 0.78983 | 0.0 | 85.92 Neigh | 0.030717 | 0.030717 | 0.030717 | 0.0 | 3.34 Comm | 0.013518 | 0.013518 | 0.013518 | 0.0 | 1.47 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.05 Other | | 0.0846 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1247944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247944 -396.19403 -396.19403 -90.867237 146.01893 -51.795889 -366.82476 -396.19403 0 1248000 -396.19498 -396.19498 -37.26783 -84.973901 -52.149526 25.319938 -396.19498 0 1248100 -396.19503 -396.19503 -0.93221878 0.018251312 -2.2773657 -0.53754191 -396.19503 0 1248200 -396.19503 -396.19503 -0.70305445 0.23566843 -1.3098991 -1.0349327 -396.19503 0 1248300 -396.19503 -396.19503 -0.00088258511 -0.0064354318 -0.0095959236 0.0133836 -396.19503 0 1248380 -396.19503 -396.19503 -0.00019937269 0.002631149 -0.0041654422 0.00093617517 -396.19503 0 Loop time of 0.888556 on 1 procs for 436 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.194033425 -396.195026344 -396.195026344 Force two-norm initial, final = 0.362659 4.39431e-06 Force max component initial, final = 0.32043 3.63808e-06 Final line search alpha, max atom move = 1 3.63808e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70201 | 0.70201 | 0.70201 | 0.0 | 79.01 Neigh | 0.032669 | 0.032669 | 0.032669 | 0.0 | 3.68 Comm | 0.044388 | 0.044388 | 0.044388 | 0.0 | 5.00 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.05 Other | | 0.109 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248380 -396.26979 -396.26979 -95.465377 226.71339 -51.495704 -461.61382 -396.26979 0 1248400 -396.27105 -396.27105 50.225117 80.801822 13.409656 56.463874 -396.27105 0 1248500 -396.27125 -396.27125 -5.016447 -5.3071972 -8.0231467 -1.7189971 -396.27125 0 1248600 -396.27126 -396.27126 -4.6006102 -2.3797859 -3.7634097 -7.6586351 -396.27126 0 1248700 -396.27127 -396.27127 -1.493604 -2.7540027 1.2685869 -2.9953961 -396.27127 0 1248800 -396.27127 -396.27127 -0.04498681 -0.041949823 -0.0094170077 -0.0835936 -396.27127 0 1248900 -396.27127 -396.27127 -0.00042826697 -0.0017248045 0.00082518751 -0.00038518393 -396.27127 0 1249000 -396.27127 -396.27127 -2.4390983e-05 -3.7354972e-05 -1.7053956e-05 -1.8764021e-05 -396.27127 0 1249100 -396.27127 -396.27127 -5.02549e-09 2.2399079e-08 -3.6732378e-08 -7.431717e-10 -396.27127 0 1249177 -396.27127 -396.27127 1.2106494e-09 4.3134854e-09 3.0861958e-09 -3.767733e-09 -396.27127 0 Loop time of 1.69443 on 1 procs for 797 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.269791406 -396.271265957 -396.271265957 Force two-norm initial, final = 0.468092 7.44586e-12 Force max component initial, final = 0.403169 3.76616e-12 Final line search alpha, max atom move = 1 3.76616e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4483 | 1.4483 | 1.4483 | 0.0 | 85.47 Neigh | 0.055868 | 0.055868 | 0.055868 | 0.0 | 3.30 Comm | 0.074401 | 0.074401 | 0.074401 | 0.0 | 4.39 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.05 Other | | 0.1148 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249177 -396.35714 -396.35714 -67.87789 358.41024 -62.747045 -499.29686 -396.35714 0 1249200 -396.35864 -396.35864 19.31985 11.05272 9.4952529 37.411577 -396.35864 0 1249300 -396.35883 -396.35883 -8.546149 -10.710576 -3.0806761 -11.847195 -396.35883 0 1249400 -396.35883 -396.35883 -0.0044118561 -0.35530105 0.20252453 0.13954095 -396.35883 0 1249500 -396.35883 -396.35883 -0.00084731153 -0.00089949795 -0.00053350013 -0.0011089365 -396.35883 0 1249600 -396.35883 -396.35883 9.2044015e-07 9.5765283e-07 8.8393622e-07 9.1973139e-07 -396.35883 0 1249664 -396.35883 -396.35883 -2.4654798e-08 -5.2543419e-08 -9.3088667e-10 -2.0490087e-08 -396.35883 0 Loop time of 0.907038 on 1 procs for 487 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 = -396.357140004 -396.358831318 -396.358831318 Force two-norm initial, final = 0.555724 4.95e-11 Force max component initial, final = 0.436008 4.58651e-11 Final line search alpha, max atom move = 1 4.58651e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80947 | 0.80947 | 0.80947 | 0.0 | 89.24 Neigh | 0.019738 | 0.019738 | 0.019738 | 0.0 | 2.18 Comm | 0.015552 | 0.015552 | 0.015552 | 0.0 | 1.71 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.06 Other | | 0.06161 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1249664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249664 -396.44845 -396.44845 -27.403973 438.93143 -104.21394 -416.92941 -396.44845 0 1249700 -396.44954 -396.44954 -31.627087 -63.627504 -58.239353 26.985595 -396.44954 0 1249800 -396.4496 -396.4496 -1.889189 -2.5101821 -0.94086071 -2.216524 -396.4496 0 1249900 -396.4496 -396.4496 -0.52509655 -0.86269016 -0.26530415 -0.44729534 -396.4496 0 1250000 -396.4496 -396.4496 -0.1890849 -0.19381219 -0.24284208 -0.13060042 -396.4496 0 1250100 -396.4496 -396.4496 0.047256797 -0.031606138 -0.054459203 0.22783573 -396.4496 0 1250200 -396.4496 -396.4496 -0.021182851 0.0016704536 -0.020099566 -0.045119441 -396.4496 0 1250300 -396.4496 -396.4496 5.1474549e-06 -0.00027976913 -0.0012645166 0.0015597281 -396.4496 0 1250400 -396.4496 -396.4496 -4.986395e-05 -6.6050109e-05 -2.403977e-05 -5.9501973e-05 -396.4496 0 1250500 -396.4496 -396.4496 1.6086979e-09 -3.5513969e-09 6.2592573e-09 2.1182333e-09 -396.4496 0 1250569 -396.4496 -396.4496 -2.8368168e-10 2.5214776e-09 -2.4100218e-09 -9.6250086e-10 -396.4496 0 Loop time of 1.05534 on 1 procs for 905 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 = -396.448452494 -396.449600275 -396.449600275 Force two-norm initial, final = 0.548375 3.64819e-12 Force max component initial, final = 0.383239 2.20068e-12 Final line search alpha, max atom move = 1 2.20068e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88042 | 0.88042 | 0.88042 | 0.0 | 83.42 Neigh | 0.041271 | 0.041271 | 0.041271 | 0.0 | 3.91 Comm | 0.028125 | 0.028125 | 0.028125 | 0.0 | 2.67 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.09 Other | | 0.1044 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250569 -396.53052 -396.53052 68.921545 510.54253 -155.09877 -148.67912 -396.53052 0 1250600 -396.53075 -396.53075 -0.32411843 0.39163939 0.43685722 -1.8008519 -396.53075 0 1250700 -396.53076 -396.53076 1.2015318 -1.418818 2.611473 2.4119403 -396.53076 0 1250800 -396.53076 -396.53076 -0.29882429 -0.33577148 -0.18538755 -0.37531383 -396.53076 0 1250900 -396.53076 -396.53076 -0.12783751 -0.083880427 -0.24595606 -0.053676056 -396.53076 0 1251000 -396.53076 -396.53076 0.00011090064 2.7134316e-05 0.00019465478 0.00011091284 -396.53076 0 1251100 -396.53076 -396.53076 1.0260128e-07 6.2659202e-07 -4.6292601e-07 1.4413783e-07 -396.53076 0 1251138 -396.53076 -396.53076 -9.1716754e-10 -9.6834494e-10 1.6961413e-08 -1.8744571e-08 -396.53076 0 Loop time of 0.866219 on 1 procs for 569 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 = -396.530521197 -396.530759414 -396.530759414 Force two-norm initial, final = 0.485575 2.6206e-11 Force max component initial, final = 0.445732 1.63675e-11 Final line search alpha, max atom move = 1 1.63675e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73331 | 0.73331 | 0.73331 | 0.0 | 84.66 Neigh | 0.0038295 | 0.0038295 | 0.0038295 | 0.0 | 0.44 Comm | 0.015838 | 0.015838 | 0.015838 | 0.0 | 1.83 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.07 Other | | 0.1125 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251138 -396.59175 -396.59175 86.736997 466.38124 -193.84486 -12.325385 -396.59175 0 1251200 -396.59183 -396.59183 0.01327217 0.12518521 -0.16261657 0.077247866 -396.59183 0 1251300 -396.59183 -396.59183 -0.021664891 0.086644217 -0.036563012 -0.11507588 -396.59183 0 1251400 -396.59183 -396.59183 0.00010063998 -0.00059051287 0.00066995442 0.00022247839 -396.59183 0 1251500 -396.59183 -396.59183 -1.25899e-06 -0.00017023351 0.0001368174 2.9639131e-05 -396.59183 0 1251600 -396.59183 -396.59183 6.4575378e-08 1.1745244e-07 2.0183575e-08 5.6090121e-08 -396.59183 0 1251700 -396.59183 -396.59183 -1.0993863e-08 -8.5016071e-10 -2.2711078e-08 -9.4203502e-09 -396.59183 0 1251726 -396.59183 -396.59183 -7.6350942e-10 -2.3419877e-09 3.0929262e-10 -2.5783313e-10 -396.59183 0 Loop time of 1.14561 on 1 procs for 588 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.591746378 -396.591830858 -396.591830858 Force two-norm initial, final = 0.441128 3.45986e-12 Force max component initial, final = 0.407191 2.04424e-12 Final line search alpha, max atom move = 1 2.04424e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99484 | 0.99484 | 0.99484 | 0.0 | 86.84 Neigh | 0.0022869 | 0.0022869 | 0.0022869 | 0.0 | 0.20 Comm | 0.015795 | 0.015795 | 0.015795 | 0.0 | 1.38 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.0060079 | 0.0060079 | 0.0060079 | 0.0 | 0.52 Other | | 0.1265 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251726 -396.62965 -396.62965 57.138282 360.40604 -193.56461 4.5734154 -396.62965 0 1251800 -396.6297 -396.6297 -0.14534403 -0.036674004 -0.41517068 0.015812593 -396.6297 0 1251900 -396.6297 -396.6297 -0.080060317 -0.13060252 0.081748339 -0.19132677 -396.6297 0 1252000 -396.6297 -396.6297 -0.0090951321 -0.022283522 0.0012275232 -0.0062293969 -396.6297 0 1252036 -396.6297 -396.6297 -0.015917496 0.0037931184 -0.040959459 -0.010586148 -396.6297 0 Loop time of 0.59238 on 1 procs for 310 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.629647438 -396.629703124 -396.629703124 Force two-norm initial, final = 0.357234 4.55443e-05 Force max component initial, final = 0.314684 3.57714e-05 Final line search alpha, max atom move = 1 3.57714e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46839 | 0.46839 | 0.46839 | 0.0 | 79.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008157 | 0.008157 | 0.008157 | 0.0 | 1.38 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.01 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.05 Other | | 0.1155 | | | 19.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252036 -396.64565 -396.64565 29.206394 245.2045 -162.42349 4.8381709 -396.64565 0 1252100 -396.64568 -396.64568 0.12501169 0.45008634 0.38398302 -0.45903429 -396.64568 0 1252200 -396.64568 -396.64568 -0.05552821 -0.040380221 -0.076482619 -0.049721789 -396.64568 0 1252300 -396.64568 -396.64568 0.00023346043 -0.0025524131 0.0027262346 0.00052655979 -396.64568 0 1252400 -396.64568 -396.64568 0.00014626834 -9.2259775e-05 0.00046934688 6.1717908e-05 -396.64568 0 1252440 -396.64568 -396.64568 5.6420353e-07 2.2749675e-05 2.1916761e-05 -4.2973825e-05 -396.64568 0 Loop time of 0.768166 on 1 procs for 404 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.645645917 -396.645676141 -396.645676141 Force two-norm initial, final = 0.25689 4.69042e-08 Force max component initial, final = 0.214106 3.75246e-08 Final line search alpha, max atom move = 1 3.75246e-08 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68868 | 0.68868 | 0.68868 | 0.0 | 89.65 Neigh | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.16 Comm | 0.011213 | 0.011213 | 0.011213 | 0.0 | 1.46 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.01 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.06 Other | | 0.0665 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252440 -396.64166 -396.64166 22.892526 130.95222 -113.81247 51.537824 -396.64166 0 1252500 -396.64169 -396.64169 -2.3845645 -5.9384732 2.7151113 -3.9303316 -396.64169 0 1252600 -396.64169 -396.64169 -0.54602675 -3.1657221 -0.24829402 1.7759359 -396.64169 0 1252700 -396.64169 -396.64169 1.0790996 1.4928077 0.33811146 1.4063798 -396.64169 0 1252800 -396.64169 -396.64169 -1.042113 -1.2378895 -1.2478985 -0.64055109 -396.64169 0 1252900 -396.64169 -396.64169 -0.019927961 -0.0057935049 -0.0400072 -0.01398318 -396.64169 0 1253000 -396.64169 -396.64169 2.8484403e-05 0.00016587518 0.0001829596 -0.00026338157 -396.64169 0 1253100 -396.64169 -396.64169 3.1338848e-07 -3.9547961e-06 1.5109887e-06 3.3839729e-06 -396.64169 0 1253190 -396.64169 -396.64169 1.8560472e-09 5.7287127e-09 3.566383e-09 -3.7269543e-09 -396.64169 0 Loop time of 1.04383 on 1 procs for 750 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 = -396.641661242 -396.641692824 -396.641692824 Force two-norm initial, final = 0.158689 3.32132e-11 Force max component initial, final = 0.114346 7.11704e-12 Final line search alpha, max atom move = 1 7.11704e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94394 | 0.94394 | 0.94394 | 0.0 | 90.43 Neigh | 0.0046344 | 0.0046344 | 0.0046344 | 0.0 | 0.44 Comm | 0.021736 | 0.021736 | 0.021736 | 0.0 | 2.08 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.08 Other | | 0.07256 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253190 -396.61839 -396.61839 28.408415 16.771118 -60.661628 129.11576 -396.61839 0 1253200 -396.61845 -396.61845 21.455807 93.032256 11.46168 -40.126513 -396.61845 0 1253300 -396.61847 -396.61847 3.2608306 -1.7784611 7.437178 4.1237748 -396.61847 0 1253400 -396.61847 -396.61847 0.16862863 0.42171811 -0.13099077 0.21515855 -396.61847 0 1253500 -396.61847 -396.61847 0.056465976 0.24251315 -0.45752273 0.3844075 -396.61847 0 1253600 -396.61847 -396.61847 -0.00016350234 -0.00076593528 6.8328374e-05 0.00020709987 -396.61847 0 1253700 -396.61847 -396.61847 2.9095963e-07 3.0125073e-06 -2.3959235e-06 2.5629508e-07 -396.61847 0 1253800 -396.61847 -396.61847 2.4701399e-09 -1.7443095e-09 -1.3459012e-10 9.2893193e-09 -396.61847 0 1253900 -396.61847 -396.61847 -3.8767509e-09 -4.155641e-09 -2.6164519e-09 -4.8581599e-09 -396.61847 0 1253936 -396.61847 -396.61847 1.2137599e-09 -1.242214e-09 4.700193e-09 1.8330065e-10 -396.61847 0 Loop time of 1.37438 on 1 procs for 746 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.618387964 -396.618474507 -396.618474507 Force two-norm initial, final = 0.128501 4.32485e-12 Force max component initial, final = 0.112746 4.1046e-12 Final line search alpha, max atom move = 1 4.1046e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1549 | 1.1549 | 1.1549 | 0.0 | 84.03 Neigh | 0.033412 | 0.033412 | 0.033412 | 0.0 | 2.43 Comm | 0.065197 | 0.065197 | 0.065197 | 0.0 | 4.74 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.05 Other | | 0.12 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253936 -396.57518 -396.57518 22.306162 -108.34768 -11.450433 186.7166 -396.57518 0 1254000 -396.57532 -396.57532 -7.3837691 -11.13347 -4.7206961 -6.297141 -396.57532 0 1254100 -396.57532 -396.57532 -0.094197192 1.4780206 -0.91397684 -0.84663538 -396.57532 0 1254200 -396.57532 -396.57532 0.020028459 0.028399275 0.012795568 0.018890536 -396.57532 0 1254300 -396.57532 -396.57532 2.0330443e-05 -5.8249817e-05 2.6102038e-05 9.3139109e-05 -396.57532 0 1254400 -396.57532 -396.57532 -7.4514206e-09 3.3162658e-08 3.8081715e-08 -9.3598634e-08 -396.57532 0 1254500 -396.57532 -396.57532 5.8189025e-10 5.286265e-10 -5.0921856e-09 6.3092299e-09 -396.57532 0 1254506 -396.57532 -396.57532 -5.4674976e-09 -8.7258397e-10 -2.1782958e-09 -1.3351613e-08 -396.57532 0 Loop time of 0.858981 on 1 procs for 570 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 = -396.575177828 -396.575318475 -396.575318475 Force two-norm initial, final = 0.192208 1.27495e-11 Force max component initial, final = 0.16305 1.16583e-11 Final line search alpha, max atom move = 1 1.16583e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7048 | 0.7048 | 0.7048 | 0.0 | 82.05 Neigh | 0.02519 | 0.02519 | 0.02519 | 0.0 | 2.93 Comm | 0.030908 | 0.030908 | 0.030908 | 0.0 | 3.60 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.06 Other | | 0.09744 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1254506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254506 -396.51057 -396.51057 14.699706 -225.86727 31.520588 238.4458 -396.51057 0 1254600 -396.51079 -396.51079 4.0224793 8.8672501 1.0089713 2.1912164 -396.51079 0 1254700 -396.51079 -396.51079 1.5798911 3.2846946 2.0246576 -0.56967895 -396.51079 0 1254800 -396.51079 -396.51079 0.29950614 -0.38657673 0.70130351 0.58379163 -396.51079 0 1254900 -396.51079 -396.51079 0.044839441 0.028480728 0.060601362 0.045436233 -396.51079 0 1255000 -396.51079 -396.51079 0.00060226035 -1.3402687e-06 0.0012824515 0.00052566985 -396.51079 0 1255100 -396.51079 -396.51079 3.179689e-08 3.4391368e-07 -1.7637575e-07 -7.2147264e-08 -396.51079 0 1255200 -396.51079 -396.51079 -6.1582675e-09 1.4753362e-09 -3.4817383e-09 -1.6468401e-08 -396.51079 0 1255231 -396.51079 -396.51079 -1.5894167e-08 -3.7241385e-08 -1.5075737e-10 -1.0290358e-08 -396.51079 0 Loop time of 1.03333 on 1 procs for 725 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 = -396.510574763 -396.510790633 -396.510790633 Force two-norm initial, final = 0.291719 3.64626e-11 Force max component initial, final = 0.208229 3.25283e-11 Final line search alpha, max atom move = 1 3.25283e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89345 | 0.89345 | 0.89345 | 0.0 | 86.46 Neigh | 0.0061872 | 0.0061872 | 0.0061872 | 0.0 | 0.60 Comm | 0.01966 | 0.01966 | 0.01966 | 0.0 | 1.90 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.07 Other | | 0.1131 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1255231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255231 -396.42467 -396.42467 39.31226 -304.86342 69.297827 353.50238 -396.42467 0 1255300 -396.42521 -396.42521 -1.233175 -3.3758198 -1.6750337 1.3513284 -396.42521 0 1255400 -396.42521 -396.42521 0.20612905 0.51766921 -0.096387775 0.19710571 -396.42521 0 1255500 -396.42521 -396.42521 0.14615507 0.40471414 0.083799799 -0.050048742 -396.42521 0 1255600 -396.42521 -396.42521 0.13813416 0.18243874 0.077076229 0.1548875 -396.42521 0 1255700 -396.42521 -396.42521 0.018814401 0.015088065 0.014823076 0.026532061 -396.42521 0 1255800 -396.42521 -396.42521 0.0013477089 0.0019403574 0.0015985161 0.000504253 -396.42521 0 1255900 -396.42521 -396.42521 1.8724619e-06 -4.0497879e-07 -1.9706568e-06 7.9930212e-06 -396.42521 0 Loop time of 1.1741 on 1 procs for 669 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.424670938 -396.425211745 -396.425211745 Force two-norm initial, final = 0.419432 1.22982e-08 Force max component initial, final = 0.308711 6.97924e-09 Final line search alpha, max atom move = 1 6.97924e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96973 | 0.96973 | 0.96973 | 0.0 | 82.59 Neigh | 0.024218 | 0.024218 | 0.024218 | 0.0 | 2.06 Comm | 0.019131 | 0.019131 | 0.019131 | 0.0 | 1.63 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.06 Other | | 0.1602 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255900 -396.32276 -396.32276 104.19453 -337.46127 92.382163 557.66269 -396.32276 0 1256000 -396.32439 -396.32439 0.0049768696 0.2313837 -1.3340901 1.117637 -396.32439 0 1256100 -396.32439 -396.32439 0.59298794 -0.34290348 -2.4653898 4.5872571 -396.32439 0 1256200 -396.32439 -396.32439 -0.026124586 -0.042752663 0.021556919 -0.057178014 -396.32439 0 1256234 -396.32439 -396.32439 -0.052528204 -0.034026176 -0.0079287106 -0.11562973 -396.32439 0 Loop time of 0.634938 on 1 procs for 334 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.322756328 -396.324388049 -396.324388049 Force two-norm initial, final = 0.591949 0.000107904 Force max component initial, final = 0.487022 0.000100966 Final line search alpha, max atom move = 1 0.000100966 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53216 | 0.53216 | 0.53216 | 0.0 | 83.81 Neigh | 0.033913 | 0.033913 | 0.033913 | 0.0 | 5.34 Comm | 0.025056 | 0.025056 | 0.025056 | 0.0 | 3.95 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.05 Other | | 0.04341 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 41 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 : 1256234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256234 -396.38527 -396.38527 -41.801024 -35.270039 263.88801 -354.02104 -396.38527 0 1256300 -396.38591 -396.38591 -1.3699137 5.2454226 -6.3704601 -2.9847037 -396.38591 0 1256400 -396.38592 -396.38592 -4.4750894 -1.2108649 -3.7349501 -8.4794533 -396.38592 0 1256500 -396.38592 -396.38592 0.71482426 0.46429926 0.79867257 0.88150096 -396.38592 0 1256600 -396.38592 -396.38592 -0.029044227 0.43093495 -0.44228345 -0.075784178 -396.38592 0 1256636 -396.38592 -396.38592 -0.0079630331 0.01402363 -0.083364934 0.045452204 -396.38592 0 Loop time of 0.763467 on 1 procs for 402 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.385270401 -396.385923525 -396.385923525 Force two-norm initial, final = 0.396709 8.44087e-05 Force max component initial, final = 0.30921 7.27965e-05 Final line search alpha, max atom move = 1 7.27965e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61306 | 0.61306 | 0.61306 | 0.0 | 80.30 Neigh | 0.080129 | 0.080129 | 0.080129 | 0.0 | 10.50 Comm | 0.011876 | 0.011876 | 0.011876 | 0.0 | 1.56 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.01 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.05 Other | | 0.05796 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256636 -396.28357 -396.28357 123.70762 -367.17424 106.63769 631.65942 -396.28357 0 1256700 -396.2857 -396.2857 41.149333 63.147713 22.488644 37.811641 -396.2857 0 1256800 -396.28572 -396.28572 -0.79822215 -3.5870759 3.0342626 -1.8418531 -396.28572 0 1256900 -396.28572 -396.28572 -0.4019178 -0.93815152 0.71635724 -0.98395912 -396.28572 0 1257000 -396.28572 -396.28572 0.046735127 -0.25723683 0.31974897 0.077693243 -396.28572 0 1257100 -396.28572 -396.28572 -0.0049439462 0.0070168777 -0.017929261 -0.0039194558 -396.28572 0 1257200 -396.28572 -396.28572 -5.100401e-06 -6.844492e-06 -1.5047901e-05 6.5911904e-06 -396.28572 0 1257230 -396.28572 -396.28572 -1.6425475e-06 -3.8129607e-06 -7.0762187e-07 -4.0706002e-07 -396.28572 0 Loop time of 1.153 on 1 procs for 594 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 = -396.283571694 -396.285721214 -396.285721214 Force two-norm initial, final = 0.665011 6.77393e-09 Force max component initial, final = 0.551678 3.33154e-09 Final line search alpha, max atom move = 1 3.33154e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95075 | 0.95075 | 0.95075 | 0.0 | 82.46 Neigh | 0.074727 | 0.074727 | 0.074727 | 0.0 | 6.48 Comm | 0.017094 | 0.017094 | 0.017094 | 0.0 | 1.48 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.05 Other | | 0.1097 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257230 -396.18314 -396.18314 89.80819 -368.31114 58.310894 579.42481 -396.18314 0 1257300 -396.18508 -396.18508 -4.9037189 -5.9470567 -3.6767384 -5.0873618 -396.18508 0 1257400 -396.1851 -396.1851 -0.098474588 0.054797425 -0.058429163 -0.29179202 -396.1851 0 1257500 -396.1851 -396.1851 -0.059477228 -0.18761926 0.11419784 -0.10501027 -396.1851 0 1257600 -396.1851 -396.1851 -0.012301615 -0.02772615 -0.020009819 0.010831126 -396.1851 0 1257700 -396.1851 -396.1851 -2.0738157e-06 3.8490607e-07 -2.023191e-06 -4.5831621e-06 -396.1851 0 1257800 -396.1851 -396.1851 -1.3392012e-08 -2.543374e-08 -3.9987673e-09 -1.0743528e-08 -396.1851 0 1257875 -396.1851 -396.1851 -4.3130386e-10 4.7377722e-10 -9.0848432e-10 -8.5920447e-10 -396.1851 0 Loop time of 1.20764 on 1 procs for 645 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.183139974 -396.185102552 -396.185102552 Force two-norm initial, final = 0.622193 2.05681e-12 Force max component initial, final = 0.506122 7.93577e-13 Final line search alpha, max atom move = 1 7.93577e-13 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0027 | 1.0027 | 1.0027 | 0.0 | 83.03 Neigh | 0.062339 | 0.062339 | 0.062339 | 0.0 | 5.16 Comm | 0.042824 | 0.042824 | 0.042824 | 0.0 | 3.55 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.06 Other | | 0.09896 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257875 -396.08902 -396.08902 81.673523 -289.27573 26.97909 507.31721 -396.08902 0 1257900 -396.09051 -396.09051 -34.560036 -52.613813 -19.663364 -31.40293 -396.09051 0 1258000 -396.09061 -396.09061 1.7208356 7.00672 5.423327 -7.2675403 -396.09061 0 1258100 -396.09061 -396.09061 0.056835249 0.38419911 0.013178198 -0.22687156 -396.09061 0 1258200 -396.09061 -396.09061 0.050874335 0.0065909079 0.077145478 0.068886619 -396.09061 0 1258300 -396.09061 -396.09061 9.5808315e-06 -0.00033366441 -0.00026114617 0.00062355307 -396.09061 0 1258400 -396.09061 -396.09061 3.289692e-06 3.7845e-06 2.7393974e-06 3.3451786e-06 -396.09061 0 1258500 -396.09061 -396.09061 6.9486934e-08 2.3504345e-08 6.5799066e-08 1.1915739e-07 -396.09061 0 1258534 -396.09061 -396.09061 -1.0477509e-08 -1.2798963e-08 -6.2817974e-09 -1.2351765e-08 -396.09061 0 Loop time of 1.12327 on 1 procs for 659 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.089024981 -396.090607046 -396.090607046 Force two-norm initial, final = 0.530073 1.85998e-11 Force max component initial, final = 0.443185 1.11842e-11 Final line search alpha, max atom move = 1 1.11842e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92128 | 0.92128 | 0.92128 | 0.0 | 82.02 Neigh | 0.037881 | 0.037881 | 0.037881 | 0.0 | 3.37 Comm | 0.021322 | 0.021322 | 0.021322 | 0.0 | 1.90 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.07 Other | | 0.1419 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258534 -396.0075 -396.0075 80.525569 -214.86593 20.535197 435.90744 -396.0075 0 1258600 -396.00866 -396.00866 -14.471424 -41.812057 -16.798398 15.196183 -396.00866 0 1258700 -396.00867 -396.00867 0.594763 0.98911716 -0.59294686 1.3881187 -396.00867 0 1258800 -396.00867 -396.00867 1.212108 0.47552744 1.1499118 2.0108847 -396.00867 0 1258900 -396.00867 -396.00867 -0.50846599 -0.73652503 -0.34890852 -0.4399644 -396.00867 0 1259000 -396.00867 -396.00867 -0.047411299 -0.18314186 0.07709505 -0.03618709 -396.00867 0 1259100 -396.00867 -396.00867 -0.0062065995 -0.020475592 -0.012287427 0.014143221 -396.00867 0 1259200 -396.00867 -396.00867 -0.012730884 -0.022012879 0.016091086 -0.03227086 -396.00867 0 1259300 -396.00867 -396.00867 -0.00032195189 -0.00027053706 -0.00037613796 -0.00031918065 -396.00867 0 1259400 -396.00867 -396.00867 7.1601966e-09 1.4396077e-08 6.6763494e-09 4.0816365e-10 -396.00867 0 1259455 -396.00867 -396.00867 -7.323135e-09 5.625063e-09 -1.7946428e-08 -9.6480397e-09 -396.00867 0 Loop time of 1.40584 on 1 procs for 921 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.007498672 -396.008671567 -396.008671567 Force two-norm initial, final = 0.441794 1.93973e-11 Force max component initial, final = 0.380845 1.56809e-11 Final line search alpha, max atom move = 1 1.56809e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2022 | 1.2022 | 1.2022 | 0.0 | 85.51 Neigh | 0.022511 | 0.022511 | 0.022511 | 0.0 | 1.60 Comm | 0.045448 | 0.045448 | 0.045448 | 0.0 | 3.23 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.07 Other | | 0.1345 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259455 -395.94242 -395.94242 33.895411 -255.85094 22.540498 334.99667 -395.94242 0 1259500 -395.94306 -395.94306 18.243998 15.116128 25.418398 14.197469 -395.94306 0 1259600 -395.94308 -395.94308 -1.5814368 -2.2038645 -2.0001733 -0.54027261 -395.94308 0 1259700 -395.94308 -395.94308 -0.52301437 -0.58157354 0.33085701 -1.3183266 -395.94308 0 1259800 -395.94308 -395.94308 -0.22650013 -0.13907477 -0.3479805 -0.19244513 -395.94308 0 1259900 -395.94308 -395.94308 -0.0036853658 -0.029001132 0.048618401 -0.030673366 -395.94308 0 1260000 -395.94308 -395.94308 -0.00079316642 -0.001212098 -0.00072673284 -0.00044066846 -395.94308 0 1260100 -395.94308 -395.94308 -7.1305109e-05 -7.4314382e-05 -0.00015424194 1.4640997e-05 -395.94308 0 1260200 -395.94308 -395.94308 -2.1600073e-05 -2.1814304e-05 -2.1480836e-05 -2.1505079e-05 -395.94308 0 1260255 -395.94308 -395.94308 1.0214488e-08 3.2380683e-08 5.5547562e-10 -2.2926937e-09 -395.94308 0 Loop time of 1.11478 on 1 procs for 800 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.942420079 -395.943084796 -395.943084796 Force two-norm initial, final = 0.379134 3.30331e-11 Force max component initial, final = 0.292713 2.82996e-11 Final line search alpha, max atom move = 1 2.82996e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97195 | 0.97195 | 0.97195 | 0.0 | 87.19 Neigh | 0.017812 | 0.017812 | 0.017812 | 0.0 | 1.60 Comm | 0.035855 | 0.035855 | 0.035855 | 0.0 | 3.22 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.08 Other | | 0.0881 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260255 -395.89463 -395.89463 -12.997945 -296.92251 23.61965 234.30902 -395.89463 0 1260300 -395.89492 -395.89492 -32.992062 -19.896947 -31.238924 -47.840315 -395.89492 0 1260400 -395.89492 -395.89492 -0.25480517 -0.088124552 -0.7028908 0.026599837 -395.89492 0 1260500 -395.89493 -395.89493 0.066018049 0.34130448 -0.27462174 0.13137141 -395.89493 0 1260600 -395.89493 -395.89493 -0.1250702 -0.010451798 -0.23387751 -0.1308813 -395.89493 0 1260658 -395.89493 -395.89493 0.0034499987 0.018869727 0.0081255003 -0.016645231 -395.89493 0 Loop time of 0.595443 on 1 procs for 403 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 = -395.894633752 -395.894925077 -395.894925077 Force two-norm initial, final = 0.335378 3.3367e-05 Force max component initial, final = 0.259463 1.64923e-05 Final line search alpha, max atom move = 1 1.64923e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48109 | 0.48109 | 0.48109 | 0.0 | 80.80 Neigh | 0.018177 | 0.018177 | 0.018177 | 0.0 | 3.05 Comm | 0.025042 | 0.025042 | 0.025042 | 0.0 | 4.21 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.07 Other | | 0.07063 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1260658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260658 -395.86598 -395.86598 0.71204291 -187.87946 21.034847 168.98074 -395.86598 0 1260700 -395.86609 -395.86609 10.198434 1.3791251 11.031316 18.184862 -395.86609 0 1260800 -395.8661 -395.8661 -0.32670849 0.30345849 -0.7082393 -0.57534466 -395.8661 0 1260900 -395.8661 -395.8661 -0.36513476 -0.16326601 -1.3439483 0.41181005 -395.8661 0 1261000 -395.8661 -395.8661 -0.12355685 -0.10695724 -0.34101409 0.077300791 -395.8661 0 1261100 -395.8661 -395.8661 -1.1721225e-05 0.0019438969 0.00061759406 -0.0025966546 -395.8661 0 1261200 -395.8661 -395.8661 -0.0012079881 -0.0012583309 -0.0015398409 -0.00082579242 -395.8661 0 1261300 -395.8661 -395.8661 1.3599985e-06 1.4152838e-06 -1.5029302e-06 4.1676419e-06 -395.8661 0 1261400 -395.8661 -395.8661 8.8292772e-07 8.8769786e-07 1.0533466e-06 7.0773866e-07 -395.8661 0 1261443 -395.8661 -395.8661 -6.5692025e-09 1.1827907e-08 -5.4007234e-09 -2.6134791e-08 -395.8661 0 Loop time of 1.60166 on 1 procs for 785 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.86598386 -395.866097942 -395.866097942 Force two-norm initial, final = 0.223467 2.95393e-11 Force max component initial, final = 0.16418 2.28363e-11 Final line search alpha, max atom move = 1 2.28363e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4127 | 1.4127 | 1.4127 | 0.0 | 88.20 Neigh | 0.023166 | 0.023166 | 0.023166 | 0.0 | 1.45 Comm | 0.049687 | 0.049687 | 0.049687 | 0.0 | 3.10 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.016982 | 0.016982 | 0.016982 | 0.0 | 1.06 Other | | 0.099 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1261443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261443 -395.8588 -395.8588 35.635361 -15.095141 12.64901 109.35221 -395.8588 0 1261500 -395.85882 -395.85882 3.383073 6.3000944 5.2776137 -1.4284892 -395.85882 0 1261600 -395.85882 -395.85882 0.58018399 -0.62298053 1.5849407 0.77859185 -395.85882 0 1261700 -395.85882 -395.85882 0.032768235 0.14338395 0.032458144 -0.077537393 -395.85882 0 1261800 -395.85882 -395.85882 -0.00029725455 -0.0046134244 -0.0013865487 0.0051082095 -395.85882 0 1261896 -395.85882 -395.85882 2.6787355e-05 2.553829e-05 7.4955817e-05 -2.0132043e-05 -395.85882 0 Loop time of 0.893124 on 1 procs for 453 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 = -395.858795371 -395.858823423 -395.858823423 Force two-norm initial, final = 0.0978141 7.38946e-08 Force max component initial, final = 0.0955607 6.5505e-08 Final line search alpha, max atom move = 1 6.5505e-08 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74601 | 0.74601 | 0.74601 | 0.0 | 83.53 Neigh | 0.022608 | 0.022608 | 0.022608 | 0.0 | 2.53 Comm | 0.028066 | 0.028066 | 0.028066 | 0.0 | 3.14 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.05 Other | | 0.09591 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1261896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261896 -395.87388 -395.87388 62.393567 151.61254 4.1591668 31.408989 -395.87388 0 1261900 -395.87389 -395.87389 -23.873283 16.067989 -16.427216 -71.26062 -395.87389 0 1262000 -395.87391 -395.87391 -0.76666434 -1.5206699 -0.19318265 -0.58614047 -395.87391 0 1262100 -395.87391 -395.87391 -0.33992341 -0.5139906 -0.069606127 -0.4361735 -395.87391 0 1262200 -395.87391 -395.87391 -0.26280826 -0.15863201 -0.60000131 -0.029791451 -395.87391 0 1262300 -395.87391 -395.87391 0.00020936304 0.00065888882 0.0017388358 -0.0017696355 -395.87391 0 1262400 -395.87391 -395.87391 -0.00069093851 -0.00063152272 -0.00056606339 -0.00087522941 -395.87391 0 1262500 -395.87391 -395.87391 -2.4072405e-07 -1.6609246e-06 5.6123808e-06 -4.6736283e-06 -395.87391 0 1262600 -395.87391 -395.87391 -3.8461753e-10 2.2995784e-08 -1.9048394e-08 -5.101243e-09 -395.87391 0 1262665 -395.87391 -395.87391 4.5017357e-08 7.8339062e-08 2.424269e-08 3.2470318e-08 -395.87391 0 Loop time of 1.0902 on 1 procs for 769 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.873878806 -395.873905463 -395.873905463 Force two-norm initial, final = 0.136828 7.72181e-11 Force max component initial, final = 0.132496 6.84585e-11 Final line search alpha, max atom move = 1 6.84585e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99663 | 0.99663 | 0.99663 | 0.0 | 91.42 Neigh | 0.0037856 | 0.0037856 | 0.0037856 | 0.0 | 0.35 Comm | 0.021086 | 0.021086 | 0.021086 | 0.0 | 1.93 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.07 Other | | 0.06776 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1262665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262665 -395.91053 -395.91053 50.986955 241.14446 -0.55927795 -87.624318 -395.91053 0 1262700 -395.9107 -395.9107 0.91015184 -0.77089307 -0.45897142 3.96032 -395.9107 0 1262800 -395.9107 -395.9107 0.66715945 0.61910752 0.86732546 0.51504536 -395.9107 0 1262900 -395.9107 -395.9107 0.29084449 0.25163459 0.53066302 0.090235851 -395.9107 0 1263000 -395.9107 -395.9107 0.11370024 0.094278853 0.15486655 0.091955327 -395.9107 0 1263100 -395.9107 -395.9107 -0.034656036 -0.026507283 -0.033388985 -0.044071839 -395.9107 0 1263200 -395.9107 -395.9107 6.2629646e-08 2.4222103e-05 3.7435521e-06 -2.7777766e-05 -395.9107 0 1263300 -395.9107 -395.9107 1.9020841e-07 3.0536075e-07 4.4086933e-07 -1.7560486e-07 -395.9107 0 1263400 -395.9107 -395.9107 -8.7859165e-10 -1.487702e-09 -2.5369196e-09 1.3888466e-09 -395.9107 0 1263402 -395.9107 -395.9107 -5.3211947e-09 2.1599888e-08 -1.4288534e-08 -2.3274938e-08 -395.9107 0 Loop time of 0.985504 on 1 procs for 737 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.910527338 -395.910704097 -395.910704097 Force two-norm initial, final = 0.229102 3.07033e-11 Force max component initial, final = 0.210746 2.03426e-11 Final line search alpha, max atom move = 1 2.03426e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8566 | 0.8566 | 0.8566 | 0.0 | 86.92 Neigh | 0.0099816 | 0.0099816 | 0.0099816 | 0.0 | 1.01 Comm | 0.031504 | 0.031504 | 0.031504 | 0.0 | 3.20 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.07 Other | | 0.08656 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263402 -395.96819 -395.96819 -28.628745 183.85241 -5.5965296 -264.14212 -395.96819 0 1263500 -395.96886 -395.96886 -2.1955092 -3.5368192 -3.2034127 0.15370435 -395.96886 0 1263600 -395.96887 -395.96887 0.57130296 -1.8095226 1.082833 2.4405985 -395.96887 0 1263700 -395.96887 -395.96887 0.013544234 0.0076408056 0.0072900324 0.025701865 -395.96887 0 1263800 -395.96887 -395.96887 1.361801e-07 -7.2655421e-07 1.2678387e-06 -1.3274414e-07 -395.96887 0 1263900 -395.96887 -395.96887 -6.2975935e-09 -4.1362609e-09 -4.4383042e-08 2.9626522e-08 -395.96887 0 1263940 -395.96887 -395.96887 -1.9873791e-09 -2.180111e-09 -2.5948436e-09 -1.1871826e-09 -395.96887 0 Loop time of 1.03853 on 1 procs for 538 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.968187119 -395.968868469 -395.968868469 Force two-norm initial, final = 0.294285 8.03502e-12 Force max component initial, final = 0.230844 2.26753e-12 Final line search alpha, max atom move = 1 2.26753e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89853 | 0.89853 | 0.89853 | 0.0 | 86.52 Neigh | 0.019914 | 0.019914 | 0.019914 | 0.0 | 1.92 Comm | 0.027172 | 0.027172 | 0.027172 | 0.0 | 2.62 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.05 Other | | 0.09228 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 41 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 : 1263940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263940 -396.04679 -396.04679 -95.925688 157.93681 -13.805715 -431.90816 -396.04679 0 1264000 -396.04816 -396.04816 -2.3791149 3.1120377 1.0157021 -11.265085 -396.04816 0 1264100 -396.04822 -396.04822 -0.79476846 -0.91578576 -0.35405942 -1.1144602 -396.04822 0 1264200 -396.04822 -396.04822 -2.1123106 -3.1093445 -2.11696 -1.1106274 -396.04822 0 1264300 -396.04822 -396.04822 0.25018123 0.28598261 0.49375171 -0.02919063 -396.04822 0 1264400 -396.04822 -396.04822 0.0024328415 0.0096019946 -0.0079997521 0.005696282 -396.04822 0 1264500 -396.04822 -396.04822 0.00029334201 0.00019994556 0.00023958514 0.00044049533 -396.04822 0 1264600 -396.04822 -396.04822 -7.6059105e-08 -4.8214948e-07 1.2544733e-06 -1.0005011e-06 -396.04822 0 1264626 -396.04822 -396.04822 -2.5926867e-07 -3.1263455e-07 -2.5133271e-07 -2.1383877e-07 -396.04822 0 Loop time of 1.0224 on 1 procs for 686 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 = -396.046791473 -396.048223433 -396.048223433 Force two-norm initial, final = 0.420284 4.22258e-10 Force max component initial, final = 0.377422 2.7312e-10 Final line search alpha, max atom move = 1 2.7312e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85798 | 0.85798 | 0.85798 | 0.0 | 83.92 Neigh | 0.085531 | 0.085531 | 0.085531 | 0.0 | 8.37 Comm | 0.019621 | 0.019621 | 0.019621 | 0.0 | 1.92 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.06 Other | | 0.05843 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264626 -396.14292 -396.14292 -103.30844 257.68212 -32.363354 -535.24409 -396.14292 0 1264700 -396.14489 -396.14489 -13.255949 -37.919732 -32.901206 31.053091 -396.14489 0 1264800 -396.14491 -396.14491 -0.09931619 -2.4603636 -0.13845034 2.3008654 -396.14491 0 1264900 -396.14491 -396.14491 -0.008125844 -0.00025126358 -0.042545643 0.018419375 -396.14491 0 1265000 -396.14491 -396.14491 6.38303e-06 2.6202922e-05 -3.3641303e-06 -3.6897019e-06 -396.14491 0 1265100 -396.14491 -396.14491 -7.6554244e-09 -2.3870942e-08 -1.7552885e-08 1.8457554e-08 -396.14491 0 1265200 -396.14491 -396.14491 -9.7442866e-10 1.3929619e-09 7.0973838e-10 -5.0259862e-09 -396.14491 0 1265212 -396.14491 -396.14491 1.595401e-09 2.5403493e-09 1.005426e-09 1.2404276e-09 -396.14491 0 Loop time of 0.994402 on 1 procs for 586 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.142918446 -396.144913008 -396.144913008 Force two-norm initial, final = 0.539601 2.87747e-12 Force max component initial, final = 0.467636 2.21865e-12 Final line search alpha, max atom move = 1 2.21865e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85142 | 0.85142 | 0.85142 | 0.0 | 85.62 Neigh | 0.022184 | 0.022184 | 0.022184 | 0.0 | 2.23 Comm | 0.030056 | 0.030056 | 0.030056 | 0.0 | 3.02 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.06 Other | | 0.09005 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265212 -396.24938 -396.24938 -92.697548 370.46994 -65.139517 -583.42307 -396.24938 0 1265300 -396.25167 -396.25167 0.8606786 -3.5483508 2.1607328 3.9696538 -396.25167 0 1265400 -396.25168 -396.25168 0.69296424 2.0782632 -1.0960504 1.0966799 -396.25168 0 1265500 -396.25168 -396.25168 0.77708557 1.8563812 1.075645 -0.60076946 -396.25168 0 1265600 -396.25168 -396.25168 0.020459081 -0.098273968 0.17018991 -0.010538698 -396.25168 0 1265700 -396.25168 -396.25168 8.8978771e-05 -3.371759e-05 0.00040686993 -0.00010621603 -396.25168 0 1265800 -396.25168 -396.25168 1.3895714e-05 2.0214675e-05 1.3553754e-05 7.9187139e-06 -396.25168 0 1265900 -396.25168 -396.25168 5.1459662e-06 2.4043716e-06 7.0818126e-06 5.9517145e-06 -396.25168 0 1265902 -396.25168 -396.25168 2.7646014e-06 3.565714e-06 -6.7513714e-06 1.1479462e-05 -396.25168 0 Loop time of 1.04616 on 1 procs for 690 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.249380441 -396.251677291 -396.251677291 Force two-norm initial, final = 0.626564 1.21042e-08 Force max component initial, final = 0.509633 1.00295e-08 Final line search alpha, max atom move = 1 1.00295e-08 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86025 | 0.86025 | 0.86025 | 0.0 | 82.23 Neigh | 0.06008 | 0.06008 | 0.06008 | 0.0 | 5.74 Comm | 0.038841 | 0.038841 | 0.038841 | 0.0 | 3.71 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.016412 | 0.016412 | 0.016412 | 0.0 | 1.57 Other | | 0.07043 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 68 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 : 1265902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265902 -396.35824 -396.35824 -88.041421 401.14443 -99.235618 -566.03307 -396.35824 0 1266000 -396.36033 -396.36033 -0.4549912 -1.4138231 -0.33160815 0.38045761 -396.36033 0 1266100 -396.36033 -396.36033 -0.047547286 -0.088553596 -0.13608856 0.082000303 -396.36033 0 1266200 -396.36033 -396.36033 -0.43984644 -0.15512786 -0.54495381 -0.61945765 -396.36033 0 1266300 -396.36033 -396.36033 -0.0055519436 -0.024898115 0.019367094 -0.01112481 -396.36033 0 1266400 -396.36033 -396.36033 -0.00054268635 0.0025365766 -0.0026631265 -0.0015015091 -396.36033 0 1266500 -396.36033 -396.36033 -0.00037352757 -0.00063867722 -0.00020742954 -0.00027447595 -396.36033 0 1266600 -396.36033 -396.36033 -7.7530931e-07 2.3188578e-06 -5.5747535e-06 9.2996777e-07 -396.36033 0 1266700 -396.36033 -396.36033 -1.6009798e-07 -1.4210673e-07 -1.9467287e-07 -1.4351433e-07 -396.36033 0 1266748 -396.36033 -396.36033 3.7856769e-09 -5.0656706e-09 3.7424392e-09 1.2680262e-08 -396.36033 0 Loop time of 1.18534 on 1 procs for 846 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.358244355 -396.360332959 -396.360332959 Force two-norm initial, final = 0.63178 1.89873e-11 Force max component initial, final = 0.49436 1.10767e-11 Final line search alpha, max atom move = 1 1.10767e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0026 | 1.0026 | 1.0026 | 0.0 | 84.58 Neigh | 0.043108 | 0.043108 | 0.043108 | 0.0 | 3.64 Comm | 0.025496 | 0.025496 | 0.025496 | 0.0 | 2.15 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.07 Other | | 0.1131 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1266748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266748 -396.45931 -396.45931 -8.7369212 415.94344 -105.67575 -336.47845 -396.45931 0 1266800 -396.46002 -396.46002 -18.014615 -3.1505473 -29.868403 -21.024894 -396.46002 0 1266900 -396.46005 -396.46005 -0.95074111 -1.04616 -1.5255588 -0.28050463 -396.46005 0 1267000 -396.46005 -396.46005 -0.11749706 -0.14010044 -0.054779843 -0.15761089 -396.46005 0 1267100 -396.46005 -396.46005 -0.068154583 0.93224076 -0.83466954 -0.30203496 -396.46005 0 1267200 -396.46005 -396.46005 0.011917054 0.010616015 0.01428668 0.010848468 -396.46005 0 1267300 -396.46005 -396.46005 2.2564741e-06 6.8490475e-06 5.5474852e-05 -5.5554477e-05 -396.46005 0 1267385 -396.46005 -396.46005 -2.3477288e-07 -2.3224977e-07 -4.3407897e-07 -3.7989898e-08 -396.46005 0 Loop time of 1.33621 on 1 procs for 637 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.459306949 -396.460050206 -396.460050206 Force two-norm initial, final = 0.485793 5.12423e-10 Force max component initial, final = 0.363226 3.79109e-10 Final line search alpha, max atom move = 1 3.79109e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0956 | 1.0956 | 1.0956 | 0.0 | 81.99 Neigh | 0.05833 | 0.05833 | 0.05833 | 0.0 | 4.37 Comm | 0.050588 | 0.050588 | 0.050588 | 0.0 | 3.79 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.05 Other | | 0.1309 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 62 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 : 1267385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267385 -396.54038 -396.54038 48.250387 386.52377 -77.041864 -164.73075 -396.54038 0 1267400 -396.54054 -396.54054 -13.229069 -1.3683568 -17.321639 -20.99721 -396.54054 0 1267500 -396.54056 -396.54056 -0.72721949 -2.1141227 0.19775256 -0.2652883 -396.54056 0 1267600 -396.54056 -396.54056 0.31810251 0.37954676 0.36042516 0.21433561 -396.54056 0 1267700 -396.54056 -396.54056 0.023125964 0.056667859 0.1804086 -0.16769857 -396.54056 0 1267800 -396.54056 -396.54056 0.0013939802 -0.0082158859 0.0060652777 0.0063325488 -396.54056 0 1267900 -396.54056 -396.54056 1.0476411e-07 -5.1044143e-06 1.7639426e-06 3.6547641e-06 -396.54056 0 1268000 -396.54056 -396.54056 -1.5849684e-07 -9.4167923e-08 -1.2826092e-07 -2.5306168e-07 -396.54056 0 1268061 -396.54056 -396.54056 -2.8658226e-08 -3.9241805e-08 -2.2140797e-08 -2.4592077e-08 -396.54056 0 Loop time of 0.980641 on 1 procs for 676 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.540375387 -396.540557093 -396.540557093 Force two-norm initial, final = 0.37509 4.49338e-11 Force max component initial, final = 0.337524 3.42586e-11 Final line search alpha, max atom move = 1 3.42586e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8597 | 0.8597 | 0.8597 | 0.0 | 87.67 Neigh | 0.010041 | 0.010041 | 0.010041 | 0.0 | 1.02 Comm | 0.038032 | 0.038032 | 0.038032 | 0.0 | 3.88 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.08 Other | | 0.07195 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1268061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268061 -396.59872 -396.59872 34.152805 283.21035 -37.063249 -143.68869 -396.59872 0 1268100 -396.59882 -396.59882 2.6400177 -3.344147 3.1066027 8.1575975 -396.59882 0 1268200 -396.59883 -396.59883 0.23225563 -0.14087689 0.40748409 0.43015969 -396.59883 0 1268300 -396.59883 -396.59883 0.43346071 0.31743651 1.0452717 -0.062326046 -396.59883 0 1268400 -396.59883 -396.59883 0.05491772 -0.053501792 0.15445656 0.063798389 -396.59883 0 1268413 -396.59883 -396.59883 -0.0011258704 -0.00012040389 0.0051291789 -0.0083863861 -396.59883 0 Loop time of 0.729871 on 1 procs for 352 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 = -396.598724016 -396.598829413 -396.598829413 Force two-norm initial, final = 0.280259 1.69125e-05 Force max component initial, final = 0.247313 7.32427e-06 Final line search alpha, max atom move = 1 7.32427e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60741 | 0.60741 | 0.60741 | 0.0 | 83.22 Neigh | 0.018516 | 0.018516 | 0.018516 | 0.0 | 2.54 Comm | 0.012546 | 0.012546 | 0.012546 | 0.0 | 1.72 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.06 Other | | 0.09087 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1268413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268413 -396.63599 -396.63599 5.1306793 154.20371 8.4974845 -147.30915 -396.63599 0 1268500 -396.63608 -396.63608 0.68741168 0.83519176 0.57961112 0.64743217 -396.63608 0 1268600 -396.63609 -396.63609 -0.071684012 0.69684468 0.30132909 -1.2132258 -396.63609 0 1268700 -396.63609 -396.63609 0.46545123 0.54007767 0.32797139 0.52830462 -396.63609 0 1268778 -396.63609 -396.63609 0.030638186 0.14348139 0.098495013 -0.15006185 -396.63609 0 Loop time of 0.841099 on 1 procs for 365 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 = -396.635993079 -396.636085149 -396.636085149 Force two-norm initial, final = 0.187772 0.000207867 Force max component initial, final = 0.134659 0.000131054 Final line search alpha, max atom move = 1 0.000131054 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72035 | 0.72035 | 0.72035 | 0.0 | 85.64 Neigh | 0.010923 | 0.010923 | 0.010923 | 0.0 | 1.30 Comm | 0.011712 | 0.011712 | 0.011712 | 0.0 | 1.39 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.05 Other | | 0.09767 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1268778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268778 -396.65381 -396.65381 -2.5126995 31.362206 59.320588 -98.220893 -396.65381 0 1268800 -396.65385 -396.65385 -3.9069618 -3.4991404 -4.0579144 -4.1638307 -396.65385 0 1268900 -396.65385 -396.65385 -0.74998135 -2.6563306 -0.59165348 0.99804004 -396.65385 0 1269000 -396.65385 -396.65385 -0.12852686 0.81502641 -0.95155667 -0.24905032 -396.65385 0 1269100 -396.65385 -396.65385 0.766054 0.34408702 1.3880089 0.56606604 -396.65385 0 1269200 -396.65385 -396.65385 0.011698164 0.018109907 0.017258812 -0.0002742279 -396.65385 0 1269300 -396.65385 -396.65385 1.1366038e-05 -8.8844436e-05 0.00027838241 -0.00015543986 -396.65385 0 1269400 -396.65385 -396.65385 3.3926905e-07 5.4799651e-07 1.0660545e-07 3.632052e-07 -396.65385 0 1269500 -396.65385 -396.65385 5.2586458e-09 -9.6025709e-09 7.7887582e-09 1.758975e-08 -396.65385 0 1269504 -396.65385 -396.65385 4.6148057e-09 3.8449116e-09 3.6533722e-09 6.3461332e-09 -396.65385 0 Loop time of 1.40079 on 1 procs for 726 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.653810083 -396.653853509 -396.653853509 Force two-norm initial, final = 0.105074 1.60945e-11 Force max component initial, final = 0.0857704 5.542e-12 Final line search alpha, max atom move = 1 5.542e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1992 | 1.1992 | 1.1992 | 0.0 | 85.61 Neigh | 0.0064557 | 0.0064557 | 0.0064557 | 0.0 | 0.46 Comm | 0.023557 | 0.023557 | 0.023557 | 0.0 | 1.68 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.06 Other | | 0.1705 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1269504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269504 -396.65232 -396.65232 8.6841182 -78.845979 111.44349 -6.545159 -396.65232 0 1269600 -396.65233 -396.65233 0.068441452 -0.15167228 -0.063657144 0.42065377 -396.65233 0 1269700 -396.65233 -396.65233 -0.018002353 -0.15192743 -0.026615027 0.1245354 -396.65233 0 1269800 -396.65233 -396.65233 -0.00034941332 0.00078724378 0.00013452357 -0.0019700073 -396.65233 0 1269900 -396.65233 -396.65233 2.7073022e-07 6.810526e-06 -4.6986281e-06 -1.2997073e-06 -396.65233 0 1270000 -396.65233 -396.65233 8.3047994e-10 -1.7739118e-11 3.8497837e-09 -1.3406048e-09 -396.65233 0 1270063 -396.65233 -396.65233 1.6073357e-09 1.6079801e-09 5.3974972e-09 -2.1834702e-09 -396.65233 0 Loop time of 0.687208 on 1 procs for 559 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 = -396.652315373 -396.652328168 -396.652328168 Force two-norm initial, final = 0.119501 5.91546e-12 Force max component initial, final = 0.0973152 4.71287e-12 Final line search alpha, max atom move = 1 4.71287e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6098 | 0.6098 | 0.6098 | 0.0 | 88.74 Neigh | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.16 Comm | 0.013846 | 0.013846 | 0.013846 | 0.0 | 2.01 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.08 Other | | 0.0618 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1270063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270063 -396.63022 -396.63022 14.808916 -185.68396 154.1949 75.915814 -396.63022 0 1270100 -396.63026 -396.63026 6.0943829 7.7931137 0.56342419 9.9266109 -396.63026 0 1270200 -396.63026 -396.63026 -0.60990252 -1.4621506 1.2202744 -1.5878313 -396.63026 0 1270300 -396.63026 -396.63026 -0.31833362 -1.0288295 1.0804526 -1.006624 -396.63026 0 1270400 -396.63026 -396.63026 0.56739957 0.48458671 0.85753601 0.36007598 -396.63026 0 1270500 -396.63026 -396.63026 -0.010723814 -0.016309078 -0.0335899 0.017727535 -396.63026 0 1270600 -396.63026 -396.63026 7.1212873e-06 3.6229341e-05 -3.7177993e-05 2.2312513e-05 -396.63026 0 1270661 -396.63026 -396.63026 1.9897645e-07 3.8436282e-07 -1.0889143e-06 1.3014808e-06 -396.63026 0 Loop time of 0.595407 on 1 procs for 598 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 = -396.630215708 -396.630256943 -396.630256943 Force two-norm initial, final = 0.221269 1.96719e-09 Force max component initial, final = 0.162145 1.13646e-09 Final line search alpha, max atom move = 1 1.13646e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5228 | 0.5228 | 0.5228 | 0.0 | 87.81 Neigh | 0.0040863 | 0.0040863 | 0.0040863 | 0.0 | 0.69 Comm | 0.015969 | 0.015969 | 0.015969 | 0.0 | 2.68 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.10 Other | | 0.05184 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270661 -396.58544 -396.58544 11.764686 -283.85662 179.84287 139.30781 -396.58544 0 1270700 -396.58553 -396.58553 -10.028118 -2.7823715 -27.112474 -0.18950983 -396.58553 0 1270800 -396.58553 -396.58553 -2.9477323 -3.0162794 -5.1910352 -0.63588244 -396.58553 0 1270900 -396.58553 -396.58553 -1.147511 -1.1641665 -0.6703101 -1.6080563 -396.58553 0 1271000 -396.58553 -396.58553 -2.0628661 -1.0113023 -2.3892167 -2.7880792 -396.58553 0 1271100 -396.58553 -396.58553 0.02505308 0.036060624 0.010253597 0.02884502 -396.58553 0 1271200 -396.58553 -396.58553 -1.2573369e-05 6.0054399e-05 -6.2438884e-05 -3.5335622e-05 -396.58553 0 1271300 -396.58553 -396.58553 -7.9066254e-08 2.30123e-07 -6.3395813e-07 1.6663637e-07 -396.58553 0 1271400 -396.58553 -396.58553 -3.623269e-08 -5.957277e-08 -7.2621034e-09 -4.1863196e-08 -396.58553 0 1271482 -396.58553 -396.58553 -2.77182e-10 1.1597975e-09 -2.1902975e-09 1.98954e-10 -396.58553 0 Loop time of 0.854442 on 1 procs for 821 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 = -396.585442727 -396.585534214 -396.585534214 Force two-norm initial, final = 0.318248 2.93272e-12 Force max component initial, final = 0.247876 1.91239e-12 Final line search alpha, max atom move = 1 1.91239e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7569 | 0.7569 | 0.7569 | 0.0 | 88.58 Neigh | 0.0078402 | 0.0078402 | 0.0078402 | 0.0 | 0.92 Comm | 0.020962 | 0.020962 | 0.020962 | 0.0 | 2.45 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.09 Other | | 0.06775 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1271482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271482 -396.51739 -396.51739 21.81003 -359.34249 181.94079 242.83179 -396.51739 0 1271500 -396.5176 -396.5176 6.9729444 10.551353 6.5566136 3.8108663 -396.5176 0 1271600 -396.51763 -396.51763 -1.1855609 0.82826408 -3.0344332 -1.3505136 -396.51763 0 1271700 -396.51763 -396.51763 0.023857287 -0.030976848 -0.005127182 0.10767589 -396.51763 0 1271800 -396.51763 -396.51763 -0.00026638322 -0.00021489806 8.1299447e-05 -0.00066555103 -396.51763 0 1271900 -396.51763 -396.51763 -8.1727174e-07 -2.3781632e-07 4.3019193e-07 -2.6441908e-06 -396.51763 0 1272000 -396.51763 -396.51763 1.3360949e-08 -1.9925162e-09 8.2157697e-08 -4.0082333e-08 -396.51763 0 1272039 -396.51763 -396.51763 -1.9136585e-09 -5.9219e-09 8.119949e-09 -7.9390243e-09 -396.51763 0 Loop time of 0.837845 on 1 procs for 557 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 = -396.517386562 -396.517627711 -396.517627711 Force two-norm initial, final = 0.412889 1.15554e-11 Force max component initial, final = 0.313797 7.08973e-12 Final line search alpha, max atom move = 1 7.08973e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72814 | 0.72814 | 0.72814 | 0.0 | 86.91 Neigh | 0.0073593 | 0.0073593 | 0.0073593 | 0.0 | 0.88 Comm | 0.015921 | 0.015921 | 0.015921 | 0.0 | 1.90 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.07 Other | | 0.08574 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 1272039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272039 -396.43082 -396.43082 68.238545 -386.7003 147.3951 444.02084 -396.43082 0 1272100 -396.43171 -396.43171 -9.0734269 -8.1812437 -11.757596 -7.2814409 -396.43171 0 1272200 -396.43173 -396.43173 1.0876226 -0.53337422 0.91358362 2.8826584 -396.43173 0 1272300 -396.43173 -396.43173 -0.024115488 -0.15422918 0.050861726 0.031020992 -396.43173 0 1272400 -396.43173 -396.43173 -2.9298402e-05 -0.0011865688 -0.00086108914 0.0019597627 -396.43173 0 1272500 -396.43173 -396.43173 -9.7717995e-07 -4.3323614e-07 -1.0792588e-06 -1.4190449e-06 -396.43173 0 1272560 -396.43173 -396.43173 2.2274639e-10 -7.8937997e-09 2.1253673e-09 6.4366716e-09 -396.43173 0 Loop time of 0.583199 on 1 procs for 521 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 = -396.430815827 -396.431725881 -396.431725881 Force two-norm initial, final = 0.539092 2.07721e-11 Force max component initial, final = 0.38775 6.89595e-12 Final line search alpha, max atom move = 1 6.89595e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49635 | 0.49635 | 0.49635 | 0.0 | 85.11 Neigh | 0.01816 | 0.01816 | 0.01816 | 0.0 | 3.11 Comm | 0.016286 | 0.016286 | 0.016286 | 0.0 | 2.79 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.09 Other | | 0.05176 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272560 -396.33739 -396.33739 98.412496 -388.26194 78.467722 605.0317 -396.33739 0 1272600 -396.33913 -396.33913 23.867097 64.319533 14.715879 -7.4341216 -396.33913 0 1272700 -396.33923 -396.33923 0.36721364 -2.0914639 0.56170567 2.6313991 -396.33923 0 1272800 -396.33923 -396.33923 0.33434955 -1.6071178 1.28182 1.3283464 -396.33923 0 1272900 -396.33923 -396.33923 -0.034929425 0.24663638 -0.373947 0.022522337 -396.33923 0 1273000 -396.33923 -396.33923 0.0064550595 0.036434272 -0.034075799 0.017006706 -396.33923 0 1273100 -396.33923 -396.33923 0.00011438878 0.00013174414 8.9333807e-05 0.00012208841 -396.33923 0 1273200 -396.33923 -396.33923 1.0277454e-06 -2.7688787e-06 5.3270159e-06 5.25099e-07 -396.33923 0 1273300 -396.33923 -396.33923 3.5206291e-08 1.823515e-08 9.820764e-08 -1.0823917e-08 -396.33923 0 1273362 -396.33923 -396.33923 -1.9134396e-09 -4.5783683e-09 -5.2535787e-09 4.0916283e-09 -396.33923 0 Loop time of 1.09659 on 1 procs for 802 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.337385049 -396.339233415 -396.339233415 Force two-norm initial, final = 0.648374 7.13949e-12 Force max component initial, final = 0.528393 4.58825e-12 Final line search alpha, max atom move = 1 4.58825e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88191 | 0.88191 | 0.88191 | 0.0 | 80.42 Neigh | 0.028101 | 0.028101 | 0.028101 | 0.0 | 2.56 Comm | 0.024274 | 0.024274 | 0.024274 | 0.0 | 2.21 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.08 Other | | 0.1613 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273362 -396.2471 -396.2471 79.691455 -348.34917 31.676783 555.74676 -396.2471 0 1273400 -396.24868 -396.24868 0.038688281 -35.064309 42.463468 -7.2830939 -396.24868 0 1273500 -396.24875 -396.24875 -1.0382036 0.82249683 -2.0693766 -1.8677311 -396.24875 0 1273600 -396.24875 -396.24875 0.08840825 0.34244633 -0.66179685 0.58457526 -396.24875 0 1273700 -396.24875 -396.24875 -0.16702882 -0.85741534 0.10390249 0.2524264 -396.24875 0 1273800 -396.24875 -396.24875 0.0067041892 0.010428287 0.0013317679 0.0083525129 -396.24875 0 1273900 -396.24875 -396.24875 0.00017034617 0.00019217169 0.00015197939 0.00016688742 -396.24875 0 1274000 -396.24875 -396.24875 7.2351599e-07 2.2124199e-06 -3.8187004e-07 3.3999807e-07 -396.24875 0 1274064 -396.24875 -396.24875 6.7718424e-09 5.5125685e-10 4.2793361e-09 1.5484934e-08 -396.24875 0 Loop time of 1.50047 on 1 procs for 702 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.247095896 -396.24874931 -396.24874931 Force two-norm initial, final = 0.590864 1.96515e-11 Force max component initial, final = 0.485404 1.35225e-11 Final line search alpha, max atom move = 1 1.35225e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2625 | 1.2625 | 1.2625 | 0.0 | 84.14 Neigh | 0.047172 | 0.047172 | 0.047172 | 0.0 | 3.14 Comm | 0.066013 | 0.066013 | 0.066013 | 0.0 | 4.40 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.05 Other | | 0.1239 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274064 -396.16499 -396.16499 84.610616 -246.61135 22.408777 478.03442 -396.16499 0 1274100 -396.16621 -396.16621 -57.716093 -74.630152 -86.68883 -11.829296 -396.16621 0 1274200 -396.16627 -396.16627 -1.7237185 -3.9322236 0.33331268 -1.5722447 -396.16627 0 1274300 -396.16627 -396.16627 -2.098583 -1.2383333 -4.0918027 -0.96561293 -396.16627 0 1274400 -396.16627 -396.16627 -0.40927781 -0.30055457 -0.81415708 -0.11312177 -396.16627 0 1274500 -396.16627 -396.16627 -0.0085282117 -0.0069807643 -0.013338394 -0.0052654765 -396.16627 0 1274600 -396.16627 -396.16627 -3.7501205e-06 3.9030578e-06 -8.8925322e-06 -6.2608872e-06 -396.16627 0 1274700 -396.16627 -396.16627 -1.1919898e-08 -1.2624857e-08 -2.0103731e-08 -3.0311051e-09 -396.16627 0 1274712 -396.16627 -396.16627 -2.6192491e-10 -8.6635366e-09 5.6758897e-09 2.2018721e-09 -396.16627 0 Loop time of 0.932317 on 1 procs for 648 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.16498832 -396.166274429 -396.166274429 Force two-norm initial, final = 0.48714 1.15154e-11 Force max component initial, final = 0.417567 7.5695e-12 Final line search alpha, max atom move = 1 7.5695e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76216 | 0.76216 | 0.76216 | 0.0 | 81.75 Neigh | 0.073002 | 0.073002 | 0.073002 | 0.0 | 7.83 Comm | 0.020256 | 0.020256 | 0.020256 | 0.0 | 2.17 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.07 Other | | 0.07607 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274712 -396.09597 -396.09597 65.817683 -212.08587 26.528268 383.01065 -396.09597 0 1274800 -396.0968 -396.0968 4.1010593 0.58738581 5.2943937 6.4213984 -396.0968 0 1274900 -396.0968 -396.0968 2.4006911 -1.1063451 2.2808203 6.0275982 -396.0968 0 1275000 -396.09681 -396.09681 1.4646576 -0.98097061 2.7697262 2.6052173 -396.09681 0 1275100 -396.09681 -396.09681 -1.0628298 -1.5090806 -1.300405 -0.37900378 -396.09681 0 1275200 -396.09681 -396.09681 -1.5069089 -0.42293311 -1.6767516 -2.421042 -396.09681 0 1275300 -396.09681 -396.09681 -0.74150943 -0.3163304 -0.74508352 -1.1631144 -396.09681 0 1275400 -396.09681 -396.09681 -0.8841085 -1.2664971 -0.58434561 -0.80148282 -396.09681 0 1275500 -396.09681 -396.09681 0.19005707 0.0089234513 0.29709822 0.26414955 -396.09681 0 1275600 -396.09681 -396.09681 0.00015922535 0.00013205937 9.5928917e-05 0.00024968775 -396.09681 0 1275699 -396.09681 -396.09681 7.9952538e-08 4.4757209e-07 -2.8093042e-08 -1.7962144e-07 -396.09681 0 Loop time of 1.4773 on 1 procs for 987 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.095965164 -396.096808245 -396.096808245 Force two-norm initial, final = 0.396637 9.96085e-10 Force max component initial, final = 0.334596 3.91075e-10 Final line search alpha, max atom move = 1 3.91075e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3026 | 1.3026 | 1.3026 | 0.0 | 88.18 Neigh | 0.016224 | 0.016224 | 0.016224 | 0.0 | 1.10 Comm | 0.029361 | 0.029361 | 0.029361 | 0.0 | 1.99 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.07 Other | | 0.1278 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275699 -396.04206 -396.04206 1.0653209 -285.5074 27.065741 261.63762 -396.04206 0 1275700 -396.0421 -396.0421 -4.5145343 -12.577407 36.579402 -37.545598 -396.0421 0 1275800 -396.04245 -396.04245 1.8400837 1.4583191 1.4277033 2.6342287 -396.04245 0 1275900 -396.04245 -396.04245 -0.022063963 -0.15735906 0.14551441 -0.054347239 -396.04245 0 1276000 -396.04245 -396.04245 -0.18401647 -0.25817628 -0.21653156 -0.077341573 -396.04245 0 1276100 -396.04245 -396.04245 0.048175542 0.041608409 0.049195279 0.053722936 -396.04245 0 1276200 -396.04245 -396.04245 0.00028879141 0.00050975974 0.00034593925 1.0675231e-05 -396.04245 0 1276217 -396.04245 -396.04245 -0.00036424638 -0.00032362394 -0.00035806196 -0.00041105322 -396.04245 0 Loop time of 0.859049 on 1 procs for 518 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 = -396.042055238 -396.042447001 -396.042447001 Force two-norm initial, final = 0.345709 6.60789e-07 Force max component initial, final = 0.249438 3.59082e-07 Final line search alpha, max atom move = 1 3.59082e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74211 | 0.74211 | 0.74211 | 0.0 | 86.39 Neigh | 0.016459 | 0.016459 | 0.016459 | 0.0 | 1.92 Comm | 0.016821 | 0.016821 | 0.016821 | 0.0 | 1.96 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.07 Other | | 0.08296 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1276217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276217 -396.00444 -396.00444 -20.095805 -252.42904 21.816027 170.32559 -396.00444 0 1276300 -396.00459 -396.00459 -1.1908829 0.52097814 -3.8848879 -0.20873894 -396.00459 0 1276400 -396.00459 -396.00459 0.024143192 1.2310188 -1.9633597 0.80477045 -396.00459 0 1276500 -396.00459 -396.00459 0.15163321 -0.43065845 0.42488028 0.46067779 -396.00459 0 1276600 -396.00459 -396.00459 -0.14582018 -0.4240347 0.034604353 -0.048030199 -396.00459 0 1276700 -396.00459 -396.00459 -0.12407209 -0.16646842 -0.060559322 -0.14518852 -396.00459 0 1276800 -396.00459 -396.00459 -0.067770022 -0.083913459 -0.024394719 -0.095001886 -396.00459 0 1276900 -396.00459 -396.00459 -0.004489239 0.0036424128 -0.0090087757 -0.008101354 -396.00459 0 1277000 -396.00459 -396.00459 -0.00012157113 -0.00010030444 -0.00010809712 -0.00015631184 -396.00459 0 1277100 -396.00459 -396.00459 5.9945521e-09 2.6119849e-09 1.2794634e-08 2.5770375e-09 -396.00459 0 1277149 -396.00459 -396.00459 -4.1939921e-08 -6.1287407e-08 -3.6932019e-08 -2.7600338e-08 -396.00459 0 Loop time of 1.56009 on 1 procs for 932 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.004440016 -396.004590189 -396.004590189 Force two-norm initial, final = 0.269407 6.73696e-11 Force max component initial, final = 0.220545 5.35542e-11 Final line search alpha, max atom move = 1 5.35542e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3326 | 1.3326 | 1.3326 | 0.0 | 85.42 Neigh | 0.006063 | 0.006063 | 0.006063 | 0.0 | 0.39 Comm | 0.076304 | 0.076304 | 0.076304 | 0.0 | 4.89 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.06 Other | | 0.1439 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1277149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277149 -395.98572 -395.98572 0.19796865 -112.39405 9.6186332 103.36932 -395.98572 0 1277200 -395.98575 -395.98575 -3.3787391 -2.6585981 -7.9120713 0.43445192 -395.98575 0 1277300 -395.98575 -395.98575 -1.4888561 -3.7573992 -0.95937634 0.25020723 -395.98575 0 1277400 -395.98575 -395.98575 -1.4714603 0.071017799 -1.8490735 -2.6363253 -395.98575 0 1277500 -395.98575 -395.98575 -0.41328241 -0.63234251 -0.12744032 -0.48006442 -395.98575 0 1277600 -395.98575 -395.98575 -0.003716045 -0.0011974602 -0.010058865 0.00010819018 -395.98575 0 1277700 -395.98575 -395.98575 5.194492e-05 -0.00019726554 -0.00037141005 0.00072451035 -395.98575 0 1277800 -395.98575 -395.98575 7.7898595e-05 8.2758228e-05 6.2269166e-05 8.8668391e-05 -395.98575 0 1277900 -395.98575 -395.98575 5.4691698e-06 4.1013434e-06 6.3659679e-06 5.9401982e-06 -395.98575 0 1277933 -395.98575 -395.98575 3.7150703e-09 1.5744026e-09 7.2015698e-09 2.3692385e-09 -395.98575 0 Loop time of 1.31455 on 1 procs for 784 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.985716843 -395.985754223 -395.985754223 Force two-norm initial, final = 0.13465 9.87221e-12 Force max component initial, final = 0.098198 6.29193e-12 Final line search alpha, max atom move = 1 6.29193e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1638 | 1.1638 | 1.1638 | 0.0 | 88.53 Neigh | 0.005899 | 0.005899 | 0.005899 | 0.0 | 0.45 Comm | 0.061169 | 0.061169 | 0.061169 | 0.0 | 4.65 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.06 Other | | 0.08274 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277933 -395.98769 -395.98769 27.398858 53.601532 -6.0885227 34.683565 -395.98769 0 1278000 -395.9877 -395.9877 0.69946763 2.4170315 -1.56219 1.2435614 -395.9877 0 1278100 -395.9877 -395.9877 0.2227122 0.069193259 0.48658184 0.11236151 -395.9877 0 1278200 -395.9877 -395.9877 0.058901443 0.19158389 -0.06395264 0.049073081 -395.9877 0 1278300 -395.9877 -395.9877 0.00016673631 0.0011525362 4.2490951e-05 -0.00069481825 -395.9877 0 1278400 -395.9877 -395.9877 1.0853242e-05 1.1566801e-05 1.0253072e-05 1.0739854e-05 -395.9877 0 1278500 -395.9877 -395.9877 -3.3251513e-07 -3.5368779e-07 -3.6167906e-07 -2.8217852e-07 -395.9877 0 1278556 -395.9877 -395.9877 1.2900197e-09 -3.6195048e-10 -1.9174354e-09 6.1494449e-09 -395.9877 0 Loop time of 1.24661 on 1 procs for 623 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.98769216 -395.987701148 -395.987701148 Force two-norm initial, final = 0.0572518 7.74037e-12 Force max component initial, final = 0.0468318 5.37282e-12 Final line search alpha, max atom move = 1 5.37282e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1258 | 1.1258 | 1.1258 | 0.0 | 90.31 Neigh | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.06 Comm | 0.016938 | 0.016938 | 0.016938 | 0.0 | 1.36 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.01633 | 0.01633 | 0.01633 | 0.0 | 1.31 Other | | 0.08654 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278556 -396.01048 -396.01048 38.3709 187.32919 -16.940537 -55.275952 -396.01048 0 1278600 -396.01056 -396.01056 -7.2067923 -5.4841885 -9.9286935 -6.207495 -396.01056 0 1278700 -396.01056 -396.01056 2.582302 3.0206902 2.7137207 2.0124952 -396.01056 0 1278800 -396.01056 -396.01056 -0.68577543 0.27381714 0.10467787 -2.4358213 -396.01056 0 1278900 -396.01056 -396.01056 -0.11218709 0.30379051 -0.89884844 0.25849665 -396.01056 0 1279000 -396.01056 -396.01056 -0.020623566 -0.0055087974 -0.022587339 -0.033774564 -396.01056 0 1279100 -396.01056 -396.01056 -0.00030319636 0.00016570386 0.00049147742 -0.0015667704 -396.01056 0 1279156 -396.01056 -396.01056 6.7342756e-06 2.5004302e-05 1.5386957e-05 -2.0188433e-05 -396.01056 0 Loop time of 1.22537 on 1 procs for 600 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 = -396.010478563 -396.010564993 -396.010564993 Force two-norm initial, final = 0.174637 6.98532e-08 Force max component initial, final = 0.163673 2.18446e-08 Final line search alpha, max atom move = 1 2.18446e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0774 | 1.0774 | 1.0774 | 0.0 | 87.92 Neigh | 0.0083337 | 0.0083337 | 0.0083337 | 0.0 | 0.68 Comm | 0.016925 | 0.016925 | 0.016925 | 0.0 | 1.38 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.05 Other | | 0.122 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1279156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279156 -396.0533 -396.0533 -2.2505558 205.63238 -22.003135 -190.38091 -396.0533 0 1279200 -396.05366 -396.05366 1.1180022 5.4469732 4.6352841 -6.7282508 -396.05366 0 1279300 -396.05368 -396.05368 -0.38692199 0.40125253 -1.1495323 -0.41248623 -396.05368 0 1279400 -396.05368 -396.05368 -0.89509617 -1.1364723 -0.025111005 -1.5237052 -396.05368 0 1279500 -396.05368 -396.05368 -0.30781266 -0.31076996 0.30491095 -0.91757895 -396.05368 0 1279600 -396.05368 -396.05368 -0.0015909456 -0.060707103 0.025205818 0.030728448 -396.05368 0 1279689 -396.05368 -396.05368 -0.00010670285 -0.00068779327 -0.00083585289 0.0012035376 -396.05368 0 Loop time of 0.674765 on 1 procs for 533 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.053299381 -396.05368197 -396.05368197 Force two-norm initial, final = 0.254429 4.12129e-06 Force max component initial, final = 0.179665 1.07418e-06 Final line search alpha, max atom move = 1 1.07418e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56688 | 0.56688 | 0.56688 | 0.0 | 84.01 Neigh | 0.013443 | 0.013443 | 0.013443 | 0.0 | 1.99 Comm | 0.029132 | 0.029132 | 0.029132 | 0.0 | 4.32 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.13 Other | | 0.06433 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 1279689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279689 -396.1161 -396.1161 -75.289779 150.16811 -23.347089 -352.69035 -396.1161 0 1279700 -396.11689 -396.11689 138.10283 235.76549 13.045305 165.49771 -396.11689 0 1279800 -396.11709 -396.11709 -2.903415 -0.22436499 -1.1183392 -7.3675407 -396.11709 0 1279900 -396.11709 -396.11709 -0.97401847 -0.43746564 -3.3516522 0.86706244 -396.11709 0 1280000 -396.1171 -396.1171 -0.83576361 -0.53685877 -1.3043571 -0.66607501 -396.1171 0 1280100 -396.1171 -396.1171 0.46973336 0.59596928 0.40494926 0.40828156 -396.1171 0 1280200 -396.1171 -396.1171 0.00097595207 -0.010669345 0.00035157667 0.013245624 -396.1171 0 1280237 -396.1171 -396.1171 -0.00026708079 -5.9026133e-05 -0.00089601151 0.00015379526 -396.1171 0 Loop time of 0.708679 on 1 procs for 548 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.116101425 -396.117095524 -396.117095524 Force two-norm initial, final = 0.351044 8.35133e-07 Force max component initial, final = 0.308135 7.82704e-07 Final line search alpha, max atom move = 1 7.82704e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57434 | 0.57434 | 0.57434 | 0.0 | 81.04 Neigh | 0.026566 | 0.026566 | 0.026566 | 0.0 | 3.75 Comm | 0.017769 | 0.017769 | 0.017769 | 0.0 | 2.51 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.08 Other | | 0.08931 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280237 -396.1972 -396.1972 -86.622415 226.03931 -23.52434 -462.38222 -396.1972 0 1280300 -396.19871 -396.19871 -4.2178125 17.667274 -15.981346 -14.339366 -396.19871 0 1280400 -396.19874 -396.19874 -1.1940831 -0.12551267 -1.0827808 -2.3739557 -396.19874 0 1280500 -396.19874 -396.19874 0.0013312785 -0.011577262 0.0020839912 0.013487106 -396.19874 0 1280600 -396.19874 -396.19874 0.0003616605 0.00028272185 0.00067941962 0.00012284003 -396.19874 0 1280700 -396.19874 -396.19874 -4.3747885e-08 -2.0229157e-08 -5.3578746e-08 -5.7435753e-08 -396.19874 0 1280763 -396.19874 -396.19874 -2.2945745e-09 -4.8176711e-09 -1.6855281e-09 -3.8052446e-10 -396.19874 0 Loop time of 0.718639 on 1 procs for 526 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.197204691 -396.19873967 -396.19873967 Force two-norm initial, final = 0.467572 8.76517e-12 Force max component initial, final = 0.403911 4.20713e-12 Final line search alpha, max atom move = 1 4.20713e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61186 | 0.61186 | 0.61186 | 0.0 | 85.14 Neigh | 0.023725 | 0.023725 | 0.023725 | 0.0 | 3.30 Comm | 0.017927 | 0.017927 | 0.017927 | 0.0 | 2.49 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.08 Other | | 0.06444 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280763 -396.2909 -396.2909 -63.544583 361.68274 -37.910694 -514.4058 -396.2909 0 1280800 -396.29261 -396.29261 40.133187 82.068814 3.9301953 34.400551 -396.29261 0 1280900 -396.29272 -396.29272 -9.2095932 -9.3994751 -11.280528 -6.9487767 -396.29272 0 1281000 -396.29273 -396.29273 -0.83645606 -0.076724727 -0.6997655 -1.732878 -396.29273 0 1281100 -396.29273 -396.29273 -0.61493946 -1.4850905 -0.35060729 -0.0091206073 -396.29273 0 1281200 -396.29273 -396.29273 0.30146916 0.22581564 0.52237637 0.15621547 -396.29273 0 1281300 -396.29273 -396.29273 -0.00094418336 -0.021939165 0.019129058 -2.2443622e-05 -396.29273 0 1281400 -396.29273 -396.29273 -0.0036958483 -0.0043228152 -0.0043286694 -0.0024360603 -396.29273 0 1281500 -396.29273 -396.29273 8.2293819e-08 7.5066944e-08 -4.5643893e-08 2.1745841e-07 -396.29273 0 1281600 -396.29273 -396.29273 1.2248965e-08 1.7934476e-08 7.4595216e-09 1.1352898e-08 -396.29273 0 1281657 -396.29273 -396.29273 -3.0046013e-09 -1.4554923e-09 -6.2266341e-09 -1.3316776e-09 -396.29273 0 Loop time of 0.936512 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.290901797 -396.292726973 -396.292726973 Force two-norm initial, final = 0.56743 5.93422e-12 Force max component initial, final = 0.449279 5.43786e-12 Final line search alpha, max atom move = 1 5.43786e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80118 | 0.80118 | 0.80118 | 0.0 | 85.55 Neigh | 0.021394 | 0.021394 | 0.021394 | 0.0 | 2.28 Comm | 0.027023 | 0.027023 | 0.027023 | 0.0 | 2.89 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.03 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.10 Other | | 0.08571 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1281657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281657 -396.38964 -396.38964 -58.275662 420.06806 -89.120636 -505.77441 -396.38964 0 1281700 -396.39128 -396.39128 -2.8107529 1.1417843 -9.5617874 -0.012255638 -396.39128 0 1281800 -396.39133 -396.39133 -0.38935737 -0.55487761 -0.92723521 0.3140407 -396.39133 0 1281900 -396.39133 -396.39133 1.1336264 1.7751679 0.6179679 1.0077434 -396.39133 0 1282000 -396.39133 -396.39133 -0.76762287 -0.2367064 -0.98515657 -1.0810056 -396.39133 0 1282100 -396.39133 -396.39133 0.012962006 -0.2534368 -0.10146047 0.39378328 -396.39133 0 1282200 -396.39133 -396.39133 0.0094069642 0.01595879 0.010112361 0.0021497417 -396.39133 0 1282300 -396.39133 -396.39133 -6.6843204e-05 -0.00011052271 0.00015607654 -0.00024608345 -396.39133 0 1282400 -396.39133 -396.39133 9.285948e-09 -3.2382386e-07 -1.0545575e-07 4.5713745e-07 -396.39133 0 1282500 -396.39133 -396.39133 -1.5450951e-08 -1.7580144e-08 -2.0673132e-08 -8.0995779e-09 -396.39133 0 1282569 -396.39133 -396.39133 -3.9528376e-09 -3.5845826e-09 -7.0223703e-09 -1.2515599e-09 -396.39133 0 Loop time of 1.18235 on 1 procs for 912 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 = -396.389641681 -396.39132649 -396.39132649 Force two-norm initial, final = 0.595675 7.12215e-12 Force max component initial, final = 0.441676 6.13246e-12 Final line search alpha, max atom move = 1 6.13246e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96671 | 0.96671 | 0.96671 | 0.0 | 81.76 Neigh | 0.039615 | 0.039615 | 0.039615 | 0.0 | 3.35 Comm | 0.027423 | 0.027423 | 0.027423 | 0.0 | 2.32 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.08 Other | | 0.1474 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282569 -396.48236 -396.48236 11.546875 456.05858 -145.33619 -276.08177 -396.48236 0 1282600 -396.48288 -396.48288 -17.348914 -11.467246 -14.969134 -25.610363 -396.48288 0 1282700 -396.48291 -396.48291 -1.0027302 -3.4728137 -0.57773347 1.0423567 -396.48291 0 1282800 -396.48291 -396.48291 -0.34844477 -0.49445336 -0.22520587 -0.3256751 -396.48291 0 1282900 -396.48291 -396.48291 -0.8233831 -1.3230763 -0.14546755 -1.0016055 -396.48291 0 1283000 -396.48291 -396.48291 0.07726141 -0.14687569 -0.18778652 0.56644644 -396.48291 0 1283100 -396.48291 -396.48291 -0.0010017997 0.00015769916 -0.0011739234 -0.0019891748 -396.48291 0 1283200 -396.48291 -396.48291 3.7934457e-06 6.6936124e-06 -4.4511294e-06 9.1378542e-06 -396.48291 0 1283300 -396.48291 -396.48291 -1.0782413e-07 -1.2866211e-07 -1.6437628e-08 -1.7837264e-07 -396.48291 0 1283400 -396.48291 -396.48291 1.8426465e-08 1.6193762e-08 5.8542923e-08 -1.9457288e-08 -396.48291 0 1283450 -396.48291 -396.48291 -1.1255341e-08 -1.6395089e-08 -1.7527931e-08 1.5699696e-10 -396.48291 0 Loop time of 1.05323 on 1 procs for 881 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.482360008 -396.482914238 -396.482914238 Force two-norm initial, final = 0.489026 2.11501e-11 Force max component initial, final = 0.398215 1.53073e-11 Final line search alpha, max atom move = 1 1.53073e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89564 | 0.89564 | 0.89564 | 0.0 | 85.04 Neigh | 0.029622 | 0.029622 | 0.029622 | 0.0 | 2.81 Comm | 0.043137 | 0.043137 | 0.043137 | 0.0 | 4.10 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.10 Other | | 0.08358 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283450 -396.55562 -396.55562 65.388408 439.84401 -158.08381 -85.594977 -396.55562 0 1283500 -396.55574 -396.55574 -3.2544472 -6.3490531 1.0743647 -4.4886532 -396.55574 0 1283600 -396.55574 -396.55574 0.3799465 0.31517153 0.28524898 0.53941899 -396.55574 0 1283700 -396.55574 -396.55574 -0.0035774992 0.015411601 -0.0315627 0.0054186015 -396.55574 0 1283800 -396.55574 -396.55574 -5.5382681e-05 0.00064419803 0.00034948989 -0.001159836 -396.55574 0 1283900 -396.55574 -396.55574 1.1603652e-06 1.276668e-06 1.1135854e-06 1.0908424e-06 -396.55574 0 1284000 -396.55574 -396.55574 -9.9496803e-08 -8.727613e-08 -6.0143188e-08 -1.5107109e-07 -396.55574 0 1284018 -396.55574 -396.55574 -7.4526599e-09 -2.4151288e-10 -9.5078127e-09 -1.2608654e-08 -396.55574 0 Loop time of 0.81216 on 1 procs for 568 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 = -396.555623135 -396.555739641 -396.555739641 Force two-norm initial, final = 0.415576 1.44243e-11 Force max component initial, final = 0.384052 1.10106e-11 Final line search alpha, max atom move = 1 1.10106e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68984 | 0.68984 | 0.68984 | 0.0 | 84.94 Neigh | 0.0095561 | 0.0095561 | 0.0095561 | 0.0 | 1.18 Comm | 0.057452 | 0.057452 | 0.057452 | 0.0 | 7.07 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.07 Other | | 0.05462 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1284018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284018 -396.60563 -396.60563 52.906186 347.92682 -139.45656 -49.751706 -396.60563 0 1284100 -396.60569 -396.60569 0.39164183 -1.1817523 1.2993379 1.0573399 -396.60569 0 1284200 -396.60569 -396.60569 0.27960119 0.87394576 0.41789845 -0.45304065 -396.60569 0 1284300 -396.60569 -396.60569 0.038459494 0.044760382 0.077654509 -0.0070364099 -396.60569 0 1284400 -396.60569 -396.60569 0.10901496 0.060090284 0.10258926 0.16436535 -396.60569 0 1284500 -396.60569 -396.60569 0.0004442213 0.0006676074 0.0002335758 0.00043148069 -396.60569 0 1284600 -396.60569 -396.60569 1.1250781e-09 -9.5954509e-08 1.2274069e-07 -2.3410946e-08 -396.60569 0 1284700 -396.60569 -396.60569 1.4172424e-08 1.2789549e-08 7.3093306e-09 2.2418391e-08 -396.60569 0 1284740 -396.60569 -396.60569 -4.5903368e-09 -9.0587788e-09 6.8467914e-09 -1.1559023e-08 -396.60569 0 Loop time of 1.07554 on 1 procs for 722 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.605633093 -396.605689344 -396.605689344 Force two-norm initial, final = 0.33027 1.42909e-11 Force max component initial, final = 0.303805 1.00941e-11 Final line search alpha, max atom move = 1 1.00941e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92267 | 0.92267 | 0.92267 | 0.0 | 85.79 Neigh | 0.0036967 | 0.0036967 | 0.0036967 | 0.0 | 0.34 Comm | 0.020347 | 0.020347 | 0.020347 | 0.0 | 1.89 Output | 0.016342 | 0.016342 | 0.016342 | 0.0 | 1.52 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.07 Other | | 0.1117 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284740 -396.63378 -396.63378 23.60438 230.20717 -101.99507 -57.398967 -396.63378 0 1284800 -396.63381 -396.63381 1.4351764 5.0838044 -1.4416497 0.66337464 -396.63381 0 1284900 -396.63381 -396.63381 1.8919089 1.0579989 0.46884771 4.14888 -396.63381 0 1285000 -396.63381 -396.63381 1.0630227 0.86559945 1.995935 0.32753381 -396.63381 0 1285100 -396.63381 -396.63381 -0.61233185 -0.65402574 -0.55269567 -0.63027414 -396.63381 0 1285200 -396.63381 -396.63381 0.00023229244 -0.00068670608 0.00076416165 0.00061942175 -396.63381 0 1285300 -396.63381 -396.63381 2.5129648e-05 -0.00010010919 0.00019869123 -2.3193093e-05 -396.63381 0 1285400 -396.63381 -396.63381 9.4164767e-08 1.3281964e-07 2.8148039e-07 -1.3180573e-07 -396.63381 0 1285489 -396.63381 -396.63381 3.3261437e-09 1.4008489e-08 4.8253959e-09 -8.8554537e-09 -396.63381 0 Loop time of 0.744308 on 1 procs for 749 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.633781449 -396.633814356 -396.633814356 Force two-norm initial, final = 0.225625 1.77478e-11 Force max component initial, final = 0.20102 1.22305e-11 Final line search alpha, max atom move = 1 1.22305e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65252 | 0.65252 | 0.65252 | 0.0 | 87.67 Neigh | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.12 Comm | 0.021596 | 0.021596 | 0.021596 | 0.0 | 2.90 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.10 Other | | 0.06841 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1285489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285489 -396.64214 -396.64214 11.92149 111.15612 -52.482161 -22.909484 -396.64214 0 1285500 -396.64215 -396.64215 -2.1859158 -3.3372745 1.1890558 -4.4095288 -396.64215 0 1285600 -396.64215 -396.64215 -0.93678849 -0.69151362 0.41421726 -2.5330691 -396.64215 0 1285700 -396.64215 -396.64215 -1.2236205 -0.91973864 -2.1729442 -0.57817871 -396.64215 0 1285800 -396.64215 -396.64215 0.79593568 0.41118636 0.70224817 1.2743725 -396.64215 0 1285900 -396.64215 -396.64215 0.011370441 0.012543032 0.01052138 0.011046912 -396.64215 0 1286000 -396.64215 -396.64215 -0.001009542 -0.0013755151 -0.0010665343 -0.00058657667 -396.64215 0 1286100 -396.64215 -396.64215 -2.5046855e-06 6.1368477e-07 -1.2259747e-06 -6.9017666e-06 -396.64215 0 1286200 -396.64215 -396.64215 -7.3132912e-08 -2.2948934e-07 -2.8406346e-08 3.8496953e-08 -396.64215 0 1286300 -396.64215 -396.64215 2.1925565e-09 -3.4417258e-09 -1.1856441e-09 1.120504e-08 -396.64215 0 1286350 -396.64215 -396.64215 2.6740666e-08 2.6491901e-08 1.6711648e-08 3.7018448e-08 -396.64215 0 Loop time of 1.15285 on 1 procs for 861 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.642141473 -396.642150854 -396.642150854 Force two-norm initial, final = 0.109288 4.25671e-11 Force max component initial, final = 0.0970638 3.23261e-11 Final line search alpha, max atom move = 1 3.23261e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0156 | 1.0156 | 1.0156 | 0.0 | 88.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024217 | 0.024217 | 0.024217 | 0.0 | 2.10 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.08 Other | | 0.112 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286350 -396.6315 -396.6315 18.608779 -1.5844577 1.3079282 56.102866 -396.6315 0 1286400 -396.63152 -396.63152 5.4281384 12.411511 1.8804825 1.9924216 -396.63152 0 1286500 -396.63152 -396.63152 -0.016518177 -0.12773871 0.020775468 0.057408708 -396.63152 0 1286600 -396.63152 -396.63152 0.014693027 0.11066664 0.016874362 -0.083461924 -396.63152 0 1286700 -396.63152 -396.63152 0.0024042032 0.0063669557 0.0050672821 -0.0042216281 -396.63152 0 1286800 -396.63152 -396.63152 -5.9073941e-07 -8.6435845e-07 -1.1061275e-06 1.9826769e-07 -396.63152 0 1286900 -396.63152 -396.63152 1.1080068e-09 7.967766e-11 9.1807258e-10 2.3262701e-09 -396.63152 0 1286935 -396.63152 -396.63152 -1.9767815e-08 -2.3830387e-08 -7.6535449e-09 -2.7819512e-08 -396.63152 0 Loop time of 1.08354 on 1 procs for 585 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.631500636 -396.631523596 -396.631523596 Force two-norm initial, final = 0.0511375 3.35726e-11 Force max component initial, final = 0.0489905 2.42924e-11 Final line search alpha, max atom move = 1 2.42924e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92004 | 0.92004 | 0.92004 | 0.0 | 84.91 Neigh | 0.0042689 | 0.0042689 | 0.0042689 | 0.0 | 0.39 Comm | 0.031396 | 0.031396 | 0.031396 | 0.0 | 2.90 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.06 Other | | 0.1271 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286935 -396.60117 -396.60117 19.237957 -119.56139 49.8572 127.41806 -396.60117 0 1287000 -396.60124 -396.60124 -1.7944149 -2.0937265 -1.9578332 -1.3316848 -396.60124 0 1287100 -396.60124 -396.60124 -0.54710475 -0.54836736 -0.29100902 -0.80193785 -396.60124 0 1287200 -396.60124 -396.60124 -0.06388069 -0.11637965 -0.23750384 0.16224142 -396.60124 0 1287300 -396.60124 -396.60124 -0.0060636609 -0.04666677 0.053878735 -0.025402947 -396.60124 0 1287400 -396.60124 -396.60124 -0.00012016265 -0.00026955575 -0.00019390571 0.0001029735 -396.60124 0 1287500 -396.60124 -396.60124 -1.2190934e-06 -1.166844e-06 -1.3578492e-06 -1.1325871e-06 -396.60124 0 1287549 -396.60124 -396.60124 -4.4264612e-08 1.2468867e-06 5.7979141e-07 -1.959472e-06 -396.60124 0 Loop time of 0.832556 on 1 procs for 614 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 = -396.601166681 -396.601238347 -396.601238347 Force two-norm initial, final = 0.160503 2.1055e-09 Force max component initial, final = 0.111267 1.71101e-09 Final line search alpha, max atom move = 1 1.71101e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7022 | 0.7022 | 0.7022 | 0.0 | 84.34 Neigh | 0.018481 | 0.018481 | 0.018481 | 0.0 | 2.22 Comm | 0.018001 | 0.018001 | 0.018001 | 0.0 | 2.16 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.07 Other | | 0.09311 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1287549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287549 -396.54938 -396.54938 13.634433 -231.4709 89.69449 182.67971 -396.54938 0 1287600 -396.54951 -396.54951 -2.872715 -3.7778444 -2.3353176 -2.504983 -396.54951 0 1287700 -396.54951 -396.54951 -0.04084227 0.002086818 -0.088834448 -0.035779179 -396.54951 0 1287800 -396.54951 -396.54951 -0.0047934467 0.0031430034 -0.01375889 -0.0037644533 -396.54951 0 1287900 -396.54951 -396.54951 -0.00016334779 -0.0001629967 -0.00018720739 -0.00013983929 -396.54951 0 1288000 -396.54951 -396.54951 -4.3455632e-08 -5.4433717e-08 1.5179656e-07 -2.2772974e-07 -396.54951 0 1288083 -396.54951 -396.54951 -1.9038013e-08 -2.0673856e-08 -1.2367444e-08 -2.4072741e-08 -396.54951 0 Loop time of 0.553745 on 1 procs for 534 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.549384012 -396.549513564 -396.549513564 Force two-norm initial, final = 0.271003 3.07876e-11 Force max component initial, final = 0.202136 2.10201e-11 Final line search alpha, max atom move = 1 2.10201e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47378 | 0.47378 | 0.47378 | 0.0 | 85.56 Neigh | 0.0097895 | 0.0097895 | 0.0097895 | 0.0 | 1.77 Comm | 0.016272 | 0.016272 | 0.016272 | 0.0 | 2.94 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.10 Other | | 0.05323 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1288083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288083 -396.47523 -396.47523 29.28719 -312.99106 119.87553 280.9771 -396.47523 0 1288100 -396.47551 -396.47551 -3.8453434 -0.46282393 2.8577186 -13.930925 -396.47551 0 1288200 -396.47555 -396.47555 0.0013099887 -1.0698096 2.0801954 -1.0064558 -396.47555 0 1288300 -396.47555 -396.47555 -0.32925767 1.3686134 -0.92437537 -1.432011 -396.47555 0 1288400 -396.47555 -396.47555 -0.27179453 0.64132102 -0.37723467 -1.0794699 -396.47555 0 1288500 -396.47555 -396.47555 -0.063129387 0.27258172 -0.38421132 -0.077758566 -396.47555 0 1288600 -396.47555 -396.47555 -0.024867349 -0.086460827 -0.053104648 0.064963428 -396.47555 0 1288700 -396.47555 -396.47555 -0.013668318 -0.026818087 -0.012947803 -0.0012390646 -396.47555 0 1288800 -396.47555 -396.47555 -4.1962132e-06 2.8745622e-05 6.3055451e-05 -0.00010438971 -396.47555 0 1288900 -396.47555 -396.47555 -2.4231723e-07 7.9889878e-07 -1.1957054e-06 -3.3014506e-07 -396.47555 0 1288980 -396.47555 -396.47555 8.6044044e-09 1.245374e-08 9.0735465e-09 4.2859268e-09 -396.47555 0 Loop time of 1.51698 on 1 procs for 897 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.475229561 -396.475549155 -396.475549155 Force two-norm initial, final = 0.385938 1.97811e-11 Force max component initial, final = 0.273329 1.08786e-11 Final line search alpha, max atom move = 1 1.08786e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3433 | 1.3433 | 1.3433 | 0.0 | 88.55 Neigh | 0.016092 | 0.016092 | 0.016092 | 0.0 | 1.06 Comm | 0.042569 | 0.042569 | 0.042569 | 0.0 | 2.81 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.06 Other | | 0.1139 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1288980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288980 -396.38234 -396.38234 87.671266 -345.95321 132.1065 476.8605 -396.38234 0 1289000 -396.38335 -396.38335 6.0875445 11.909915 39.946324 -33.593606 -396.38335 0 1289100 -396.38344 -396.38344 5.0210738 4.0076957 7.8261068 3.229419 -396.38344 0 1289200 -396.38344 -396.38344 1.431947 1.2330378 1.3439715 1.7188317 -396.38344 0 1289300 -396.38344 -396.38344 0.0021533294 0.022301265 -0.0072126635 -0.0086286136 -396.38344 0 1289400 -396.38344 -396.38344 -0.0011801338 -0.0013953606 -0.0010634418 -0.0010815989 -396.38344 0 1289500 -396.38344 -396.38344 3.2908575e-08 2.7913719e-08 -8.0043894e-09 7.8816395e-08 -396.38344 0 1289525 -396.38344 -396.38344 -6.0276245e-08 -5.4062591e-08 -5.6321545e-08 -7.04446e-08 -396.38344 0 Loop time of 1.06593 on 1 procs for 545 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 = -396.382343842 -396.383444118 -396.383444118 Force two-norm initial, final = 0.539151 9.20691e-11 Force max component initial, final = 0.416446 6.15104e-11 Final line search alpha, max atom move = 1 6.15104e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91019 | 0.91019 | 0.91019 | 0.0 | 85.39 Neigh | 0.039471 | 0.039471 | 0.039471 | 0.0 | 3.70 Comm | 0.032016 | 0.032016 | 0.032016 | 0.0 | 3.00 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.05 Other | | 0.08355 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289525 -396.4459 -396.4459 -67.81506 -45.142671 248.58312 -406.88563 -396.4459 0 1289600 -396.44666 -396.44666 2.1214799 1.9295376 2.055948 2.3789543 -396.44666 0 1289700 -396.44667 -396.44667 0.36525627 0.59212436 0.84233823 -0.33869378 -396.44667 0 1289800 -396.44667 -396.44667 0.66763635 0.64621326 0.56648619 0.7902096 -396.44667 0 1289900 -396.44667 -396.44667 0.028245287 -0.00023677199 0.039714797 0.045257836 -396.44667 0 1290000 -396.44667 -396.44667 -0.0023924263 -0.0031031825 -0.0048262927 0.00075219626 -396.44667 0 1290100 -396.44667 -396.44667 -0.00020571547 -0.0002710752 -0.00038856882 4.249762e-05 -396.44667 0 1290200 -396.44667 -396.44667 -1.6163724e-05 -1.2845521e-05 -2.4445736e-05 -1.1199917e-05 -396.44667 0 1290300 -396.44667 -396.44667 2.4794725e-09 7.5123458e-09 4.0857435e-09 -4.1596718e-09 -396.44667 0 1290346 -396.44667 -396.44667 7.7573484e-09 3.3176633e-08 -4.6988627e-09 -5.2057256e-09 -396.44667 0 Loop time of 1.46955 on 1 procs for 821 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.445901004 -396.446669965 -396.446669965 Force two-norm initial, final = 0.428716 3.26466e-11 Force max component initial, final = 0.355367 2.89749e-11 Final line search alpha, max atom move = 1 2.89749e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2131 | 1.2131 | 1.2131 | 0.0 | 82.55 Neigh | 0.018266 | 0.018266 | 0.018266 | 0.0 | 1.24 Comm | 0.083969 | 0.083969 | 0.083969 | 0.0 | 5.71 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.06 Other | | 0.1532 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290346 -396.35113 -396.35113 107.65641 -377.8323 113.46706 587.33448 -396.35113 0 1290400 -396.35285 -396.35285 0.92669336 -0.46914049 -1.1962256 4.4454461 -396.35285 0 1290500 -396.35287 -396.35287 1.8352565 4.6995146 -0.30779174 1.1140465 -396.35287 0 1290600 -396.35287 -396.35287 1.2410452 1.0812852 2.5467812 0.09506909 -396.35287 0 1290700 -396.35287 -396.35287 -0.94625697 -1.2949085 0.98805994 -2.5319224 -396.35287 0 1290800 -396.35287 -396.35287 0.13390009 -0.032467788 -0.26578963 0.69995768 -396.35287 0 1290900 -396.35287 -396.35287 0.0020026199 0.081619428 0.0049478353 -0.080559404 -396.35287 0 1291000 -396.35287 -396.35287 0.018374699 0.030467149 0.011572274 0.013084673 -396.35287 0 1291100 -396.35287 -396.35287 -6.3695632e-05 0.034738376 -0.0033029119 -0.031626551 -396.35287 0 1291200 -396.35287 -396.35287 3.4634346e-06 3.8614447e-05 1.7070351e-05 -4.5294494e-05 -396.35287 0 1291300 -396.35287 -396.35287 6.2218526e-07 -2.3822957e-07 1.6701639e-06 4.3462145e-07 -396.35287 0 1291358 -396.35287 -396.35287 1.2754494e-08 -4.7236273e-08 7.4912292e-08 1.0587464e-08 -396.35287 0 Loop time of 1.53318 on 1 procs for 1012 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.351133643 -396.352873218 -396.352873218 Force two-norm initial, final = 0.634045 8.11903e-11 Force max component initial, final = 0.512933 6.54232e-11 Final line search alpha, max atom move = 1 6.54232e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3293 | 1.3293 | 1.3293 | 0.0 | 86.70 Neigh | 0.016918 | 0.016918 | 0.016918 | 0.0 | 1.10 Comm | 0.02966 | 0.02966 | 0.02966 | 0.0 | 1.93 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.07 Other | | 0.1561 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1291358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291358 -396.2562 -396.2562 83.492789 -380.33157 46.19771 584.61222 -396.2562 0 1291400 -396.258 -396.258 28.820624 48.178219 23.029352 15.2543 -396.258 0 1291500 -396.25805 -396.25805 1.4277604 1.8320962 0.072707272 2.3784778 -396.25805 0 1291600 -396.25805 -396.25805 0.75438095 2.1012789 0.3163177 -0.1544538 -396.25805 0 1291700 -396.25805 -396.25805 0.15999231 0.33444779 0.33490457 -0.18937542 -396.25805 0 1291800 -396.25805 -396.25805 -0.0031330899 -0.0086800537 0.015955648 -0.016674864 -396.25805 0 1291900 -396.25805 -396.25805 -3.1322294e-05 3.908312e-05 -6.2662142e-05 -7.0387861e-05 -396.25805 0 1291944 -396.25805 -396.25805 4.6117712e-07 3.2465705e-06 1.1776746e-06 -3.0407138e-06 -396.25805 0 Loop time of 0.974537 on 1 procs for 586 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.256202148 -396.25805222 -396.25805222 Force two-norm initial, final = 0.628726 1.86565e-08 Force max component initial, final = 0.510614 5.01056e-09 Final line search alpha, max atom move = 1 5.01056e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81241 | 0.81241 | 0.81241 | 0.0 | 83.36 Neigh | 0.051949 | 0.051949 | 0.051949 | 0.0 | 5.33 Comm | 0.05794 | 0.05794 | 0.05794 | 0.0 | 5.95 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.06 Other | | 0.05152 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 52 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 : 1291944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291944 -396.16721 -396.16721 76.399265 -296.79744 19.183395 506.81184 -396.16721 0 1292000 -396.16863 -396.16863 14.727255 4.5259699 30.311905 9.3438889 -396.16863 0 1292100 -396.16867 -396.16867 7.3287742 5.4047049 13.242934 3.3386834 -396.16867 0 1292200 -396.16868 -396.16868 -5.3032487 0.67736356 -5.2629264 -11.324183 -396.16868 0 1292300 -396.16868 -396.16868 -0.00025651964 0.015725009 0.01470381 -0.031198378 -396.16868 0 1292400 -396.16868 -396.16868 0.00035386617 0.00063617483 0.00022898658 0.00019643709 -396.16868 0 1292500 -396.16868 -396.16868 0.00017618155 0.0002726695 0.00022840412 2.7471016e-05 -396.16868 0 1292600 -396.16868 -396.16868 2.0677181e-06 -4.457806e-06 -1.0531561e-05 2.1192521e-05 -396.16868 0 1292621 -396.16868 -396.16868 -9.9280506e-07 1.1260742e-05 -2.8374345e-06 -1.1401723e-05 -396.16868 0 Loop time of 0.732351 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.1672115 -396.168684303 -396.168684303 Force two-norm initial, final = 0.531064 1.43676e-08 Force max component initial, final = 0.442705 9.95804e-09 Final line search alpha, max atom move = 1 9.95804e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.599 | 0.599 | 0.599 | 0.0 | 81.79 Neigh | 0.044571 | 0.044571 | 0.044571 | 0.0 | 6.09 Comm | 0.022407 | 0.022407 | 0.022407 | 0.0 | 3.06 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.10 Other | | 0.06551 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292621 -396.08965 -396.08965 78.547723 -213.55487 19.366325 429.83171 -396.08965 0 1292700 -396.09072 -396.09072 -5.7237186 -6.6510334 -1.4523783 -9.0677441 -396.09072 0 1292800 -396.09073 -396.09073 -0.40785964 -0.42681676 -0.59487031 -0.20189183 -396.09073 0 1292900 -396.09073 -396.09073 -0.18549237 -0.11312596 -0.55814674 0.11479559 -396.09073 0 1293000 -396.09073 -396.09073 -0.28223656 -0.15549054 -0.43579749 -0.25542165 -396.09073 0 1293100 -396.09073 -396.09073 -0.00036814546 -0.00086061934 -0.00028230139 3.8484346e-05 -396.09073 0 1293200 -396.09073 -396.09073 -3.7127268e-08 -1.3166176e-07 2.1468807e-07 -1.9440811e-07 -396.09073 0 1293300 -396.09073 -396.09073 -8.7902943e-09 -1.8856529e-08 -1.4621269e-08 7.1069152e-09 -396.09073 0 1293318 -396.09073 -396.09073 1.1114868e-09 9.9699945e-10 2.0832602e-09 2.5420087e-10 -396.09073 0 Loop time of 0.979692 on 1 procs for 697 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 = -396.089649064 -396.09073491 -396.09073491 Force two-norm initial, final = 0.435603 2.70255e-12 Force max component initial, final = 0.375498 1.82008e-12 Final line search alpha, max atom move = 1 1.82008e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86117 | 0.86117 | 0.86117 | 0.0 | 87.90 Neigh | 0.018 | 0.018 | 0.018 | 0.0 | 1.84 Comm | 0.02101 | 0.02101 | 0.02101 | 0.0 | 2.14 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.07 Other | | 0.07864 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293318 -396.02724 -396.02724 31.432873 -251.34548 23.64411 321.99999 -396.02724 0 1293400 -396.02783 -396.02783 8.8935733 12.066198 1.1091422 13.50538 -396.02783 0 1293500 -396.02783 -396.02783 2.8347201 1.4672756 4.6339618 2.402923 -396.02783 0 1293600 -396.02784 -396.02784 1.6577017 2.4780613 1.5475786 0.94746516 -396.02784 0 1293700 -396.02784 -396.02784 4.527611 3.6011211 6.9933015 2.9884105 -396.02784 0 1293800 -396.02784 -396.02784 0.002625236 0.0017513395 -0.016975663 0.023100032 -396.02784 0 1293832 -396.02784 -396.02784 -0.010808277 -0.0071835853 -0.011241166 -0.014000079 -396.02784 0 Loop time of 0.590057 on 1 procs for 514 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 = -396.027235232 -396.027838842 -396.027838842 Force two-norm initial, final = 0.36745 1.75816e-05 Force max component initial, final = 0.281325 1.22302e-05 Final line search alpha, max atom move = 1 1.22302e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51492 | 0.51492 | 0.51492 | 0.0 | 87.27 Neigh | 0.015302 | 0.015302 | 0.015302 | 0.0 | 2.59 Comm | 0.014436 | 0.014436 | 0.014436 | 0.0 | 2.45 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.08 Other | | 0.04483 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1293832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293832 -395.9809 -395.9809 -17.047113 -290.24329 23.366884 215.73507 -395.9809 0 1293900 -395.98115 -395.98115 1.1915736 -2.5705601 3.6432163 2.5020645 -395.98115 0 1294000 -395.98115 -395.98115 0.9193277 1.2016092 -0.16890469 1.7252786 -395.98115 0 1294100 -395.98115 -395.98115 0.44491615 1.0967885 -0.23134111 0.46930105 -395.98115 0 1294200 -395.98115 -395.98115 0.0002429149 -0.0048696628 -0.020044791 0.025643199 -395.98115 0 1294300 -395.98115 -395.98115 0.0012934972 0.00028979279 0.0020101004 0.0015805983 -395.98115 0 1294400 -395.98115 -395.98115 7.4938735e-07 1.9968423e-06 8.1653544e-07 -5.6521571e-07 -395.98115 0 1294500 -395.98115 -395.98115 -7.9538093e-08 -7.863583e-08 -8.5340868e-08 -7.4637581e-08 -395.98115 0 1294600 -395.98115 -395.98115 -1.0788154e-08 -1.2301371e-08 -1.2154377e-08 -7.9087129e-09 -395.98115 0 1294640 -395.98115 -395.98115 3.172358e-11 -9.3753324e-10 -4.4649457e-11 1.0773534e-09 -395.98115 0 Loop time of 1.58751 on 1 procs for 808 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.980899976 -395.981154076 -395.981154076 Force two-norm initial, final = 0.320716 2.28447e-12 Force max component initial, final = 0.253594 9.41205e-13 Final line search alpha, max atom move = 1 9.41205e-13 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3623 | 1.3623 | 1.3623 | 0.0 | 85.81 Neigh | 0.027382 | 0.027382 | 0.027382 | 0.0 | 1.72 Comm | 0.05408 | 0.05408 | 0.05408 | 0.0 | 3.41 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.05 Other | | 0.1427 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1294640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294640 -395.95264 -395.95264 -7.7526088 -186.04315 17.44666 145.33867 -395.95264 0 1294700 -395.95273 -395.95273 -3.3382205 -0.39730694 0.42194238 -10.039297 -395.95273 0 1294800 -395.95273 -395.95273 -1.2464101 0.25572529 -3.3551888 -0.63976679 -395.95273 0 1294900 -395.95273 -395.95273 -1.6232902 -3.0979967 -1.2151091 -0.55676477 -395.95273 0 1295000 -395.95273 -395.95273 -2.231903 -2.2678085 -2.5556014 -1.8722991 -395.95273 0 1295100 -395.95273 -395.95273 0.011354419 -0.05165303 0.086794884 -0.0010785967 -395.95273 0 1295200 -395.95273 -395.95273 2.68712e-06 7.4313203e-05 0.00022340856 -0.00028966041 -395.95273 0 1295300 -395.95273 -395.95273 -7.2285158e-09 1.0198444e-07 -1.0889949e-08 -1.1278004e-07 -395.95273 0 1295348 -395.95273 -395.95273 3.523428e-08 -4.6991741e-09 6.2502344e-08 4.789967e-08 -395.95273 0 Loop time of 1.13417 on 1 procs for 708 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.952644188 -395.952733711 -395.952733711 Force two-norm initial, final = 0.208567 6.99295e-11 Force max component initial, final = 0.162553 5.46096e-11 Final line search alpha, max atom move = 1 5.46096e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96887 | 0.96887 | 0.96887 | 0.0 | 85.43 Neigh | 0.027734 | 0.027734 | 0.027734 | 0.0 | 2.45 Comm | 0.034552 | 0.034552 | 0.034552 | 0.0 | 3.05 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.07 Other | | 0.102 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1295348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295348 -395.94485 -395.94485 22.030428 -21.797465 5.0782202 82.810528 -395.94485 0 1295400 -395.94487 -395.94487 0.089237114 0.062082084 0.083677801 0.12195146 -395.94487 0 1295500 -395.94487 -395.94487 0.67988151 0.41992269 0.90042548 0.71929635 -395.94487 0 1295600 -395.94487 -395.94487 0.01056629 -0.16486942 -0.033081231 0.22964952 -395.94487 0 1295700 -395.94487 -395.94487 -0.0085789124 0.038570949 -0.037442161 -0.026865526 -395.94487 0 1295800 -395.94487 -395.94487 7.8515175e-06 -9.5546903e-07 0.00025630444 -0.00023179442 -395.94487 0 1295900 -395.94487 -395.94487 7.3560565e-08 -2.6181513e-06 3.7300412e-06 -8.9120817e-07 -395.94487 0 1296000 -395.94487 -395.94487 -1.5574758e-08 -1.0244577e-08 -1.8395106e-08 -1.8084591e-08 -395.94487 0 1296046 -395.94487 -395.94487 -1.5404588e-09 -7.5589454e-09 4.4540135e-09 -1.5164446e-09 -395.94487 0 Loop time of 0.964963 on 1 procs for 698 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 = -395.944854768 -395.944870965 -395.944870965 Force two-norm initial, final = 0.0755639 8.18653e-12 Force max component initial, final = 0.0723556 6.60487e-12 Final line search alpha, max atom move = 1 6.60487e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85738 | 0.85738 | 0.85738 | 0.0 | 88.85 Neigh | 0.004962 | 0.004962 | 0.004962 | 0.0 | 0.51 Comm | 0.022772 | 0.022772 | 0.022772 | 0.0 | 2.36 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.08 Other | | 0.07887 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1296046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296046 -395.95842 -395.95842 45.977342 138.02911 -6.4056224 6.3085421 -395.95842 0 1296100 -395.95845 -395.95845 -0.2128941 0.70112771 -2.4783716 1.1385616 -395.95845 0 1296200 -395.95845 -395.95845 -0.89902471 -1.4989733 -0.4154085 -0.78269233 -395.95845 0 1296300 -395.95845 -395.95845 -0.055173188 0.062136366 0.60392856 -0.83158449 -395.95845 0 1296400 -395.95845 -395.95845 -0.59751737 -0.72233171 -0.5425492 -0.5276712 -395.95845 0 1296412 -395.95845 -395.95845 -0.0016029855 -0.0079609957 0.00076326121 0.002388778 -395.95845 0 Loop time of 0.826922 on 1 procs for 366 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 = -395.958423342 -395.95845274 -395.95845274 Force two-norm initial, final = 0.122732 3.14436e-05 Force max component initial, final = 0.120605 7.04904e-06 Final line search alpha, max atom move = 1 7.04904e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70979 | 0.70979 | 0.70979 | 0.0 | 85.84 Neigh | 0.0028958 | 0.0028958 | 0.0028958 | 0.0 | 0.35 Comm | 0.046466 | 0.046466 | 0.046466 | 0.0 | 5.62 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.05 Other | | 0.06724 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1296412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296412 -395.99276 -395.99276 35.383163 224.19873 -12.020926 -106.02832 -395.99276 0 1296500 -395.99294 -395.99294 2.2136585 2.8855524 0.26803999 3.4873833 -395.99294 0 1296600 -395.99295 -395.99295 -0.054855489 -0.23323899 -0.37603395 0.44470647 -395.99295 0 1296700 -395.99295 -395.99295 -0.12286564 -0.12946095 -0.071941959 -0.16719402 -395.99295 0 1296800 -395.99295 -395.99295 6.4946237e-05 3.4738169e-05 8.5027335e-05 7.5073207e-05 -395.99295 0 1296900 -395.99295 -395.99295 -2.0457504e-06 -1.9996081e-06 -2.1029099e-06 -2.0347331e-06 -395.99295 0 1297000 -395.99295 -395.99295 5.7463792e-10 -7.8644718e-10 1.6197358e-09 8.9062517e-10 -395.99295 0 1297006 -395.99295 -395.99295 1.8676114e-09 1.9634647e-09 2.3928965e-09 1.2464732e-09 -395.99295 0 Loop time of 1.2955 on 1 procs for 594 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 = -395.992756962 -395.992945842 -395.992945842 Force two-norm initial, final = 0.222304 3.19236e-12 Force max component initial, final = 0.195902 2.09094e-12 Final line search alpha, max atom move = 1 2.09094e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1068 | 1.1068 | 1.1068 | 0.0 | 85.43 Neigh | 0.026439 | 0.026439 | 0.026439 | 0.0 | 2.04 Comm | 0.047392 | 0.047392 | 0.047392 | 0.0 | 3.66 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.05 Other | | 0.1141 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297006 -396.04739 -396.04739 -37.261839 172.96038 -14.57203 -270.17386 -396.04739 0 1297100 -396.04805 -396.04805 3.933205 24.63028 6.3147934 -19.145458 -396.04805 0 1297200 -396.04806 -396.04806 -0.040782283 -0.15089315 -0.025244486 0.05379079 -396.04806 0 1297300 -396.04806 -396.04806 0.030089389 -0.10330905 0.1955433 -0.0019660812 -396.04806 0 1297400 -396.04806 -396.04806 -0.04155726 -0.02338758 -0.058183003 -0.043101196 -396.04806 0 1297500 -396.04806 -396.04806 3.2523247e-05 6.7577032e-08 -1.0095032e-05 0.0001075972 -396.04806 0 1297585 -396.04806 -396.04806 -1.4102385e-07 -1.1039037e-06 -1.269541e-06 1.9503732e-06 -396.04806 0 Loop time of 1.05516 on 1 procs for 579 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.047385541 -396.048057682 -396.048057682 Force two-norm initial, final = 0.293535 4.16009e-09 Force max component initial, final = 0.236071 1.70432e-09 Final line search alpha, max atom move = 1 1.70432e-09 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89724 | 0.89724 | 0.89724 | 0.0 | 85.03 Neigh | 0.072163 | 0.072163 | 0.072163 | 0.0 | 6.84 Comm | 0.031294 | 0.031294 | 0.031294 | 0.0 | 2.97 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.06 Other | | 0.05369 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 60 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 : 1297585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297585 -396.12206 -396.12206 -88.02107 170.12657 -15.507353 -418.68243 -396.12206 0 1297600 -396.12313 -396.12313 -53.197395 -6.6655844 -100.91878 -52.007824 -396.12313 0 1297700 -396.12339 -396.12339 -2.5410049 -5.9686058 -2.34918 0.69477101 -396.12339 0 1297800 -396.12339 -396.12339 -1.1798731 -1.1872599 0.15057977 -2.5029391 -396.12339 0 1297900 -396.12339 -396.12339 0.034270535 0.13457775 -0.18771437 0.15594823 -396.12339 0 1298000 -396.12339 -396.12339 -0.036207788 -0.15279977 0.066174082 -0.021997678 -396.12339 0 1298100 -396.12339 -396.12339 -5.3846595e-05 0.00018131739 -0.00021774292 -0.00012511425 -396.12339 0 1298200 -396.12339 -396.12339 -1.3156569e-06 -2.6524044e-05 -5.266402e-06 2.7843475e-05 -396.12339 0 1298300 -396.12339 -396.12339 -5.6852421e-07 -8.5713942e-07 -2.5472069e-07 -5.9371252e-07 -396.12339 0 1298368 -396.12339 -396.12339 1.2620517e-08 1.1035294e-08 9.7342546e-09 1.7092003e-08 -396.12339 0 Loop time of 1.14376 on 1 procs for 783 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.122061949 -396.123392882 -396.123392882 Force two-norm initial, final = 0.412452 2.03604e-11 Force max component initial, final = 0.365796 1.49344e-11 Final line search alpha, max atom move = 1 1.49344e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94021 | 0.94021 | 0.94021 | 0.0 | 82.20 Neigh | 0.027754 | 0.027754 | 0.027754 | 0.0 | 2.43 Comm | 0.021866 | 0.021866 | 0.021866 | 0.0 | 1.91 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.07 Other | | 0.153 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298368 -396.21305 -396.21305 -78.800005 290.37586 -23.222036 -503.55384 -396.21305 0 1298400 -396.21474 -396.21474 -5.2719949 1.9931699 -8.2051985 -9.603956 -396.21474 0 1298500 -396.21483 -396.21483 -3.3970114 -6.4502756 0.77040946 -4.5111679 -396.21483 0 1298600 -396.21483 -396.21483 0.0030304946 0.15258035 -0.066955076 -0.076533795 -396.21483 0 1298694 -396.21483 -396.21483 0.05253943 0.077164325 0.022006429 0.058447537 -396.21483 0 Loop time of 0.784735 on 1 procs for 326 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 = -396.213049948 -396.214828269 -396.214828269 Force two-norm initial, final = 0.526216 8.78153e-05 Force max component initial, final = 0.439872 6.73814e-05 Final line search alpha, max atom move = 1 6.73814e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67514 | 0.67514 | 0.67514 | 0.0 | 86.03 Neigh | 0.057172 | 0.057172 | 0.057172 | 0.0 | 7.29 Comm | 0.011754 | 0.011754 | 0.011754 | 0.0 | 1.50 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.05 Other | | 0.04024 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298694 -396.31326 -396.31326 -67.871032 397.75205 -57.669965 -543.69518 -396.31326 0 1298700 -396.31466 -396.31466 -99.901957 -141.23634 -129.28945 -29.180079 -396.31466 0 1298800 -396.31524 -396.31524 11.080806 6.5853792 -1.7421706 28.39921 -396.31524 0 1298900 -396.31526 -396.31526 11.034072 0.47592863 15.560178 17.066111 -396.31526 0 1299000 -396.31527 -396.31527 2.7708544 2.7595334 1.9521384 3.6008913 -396.31527 0 1299100 -396.31527 -396.31527 -1.4613516 -1.5509309 -1.8710371 -0.9620867 -396.31527 0 1299200 -396.31527 -396.31527 0.00029647695 0.0096500452 0.00012700027 -0.0088876147 -396.31527 0 1299300 -396.31527 -396.31527 -4.1692255e-06 6.9067899e-05 -1.3104581e-06 -8.0265118e-05 -396.31527 0 1299400 -396.31527 -396.31527 1.0634606e-05 1.344423e-05 7.2229644e-06 1.1236625e-05 -396.31527 0 1299500 -396.31527 -396.31527 -7.3545225e-09 -4.5792308e-08 1.0831681e-08 1.2897059e-08 -396.31527 0 1299507 -396.31527 -396.31527 1.4039315e-08 1.6395938e-08 1.8890793e-08 6.8312132e-09 -396.31527 0 Loop time of 0.989886 on 1 procs for 813 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 = -396.313258888 -396.315272626 -396.315272626 Force two-norm initial, final = 0.608639 3.12945e-11 Force max component initial, final = 0.474858 1.64982e-11 Final line search alpha, max atom move = 1 1.64982e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81752 | 0.81752 | 0.81752 | 0.0 | 82.59 Neigh | 0.073262 | 0.073262 | 0.073262 | 0.0 | 7.40 Comm | 0.026233 | 0.026233 | 0.026233 | 0.0 | 2.65 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.08 Other | | 0.07183 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299507 -396.41446 -396.41446 -55.534966 418.80403 -118.75038 -466.65855 -396.41446 0 1299600 -396.41588 -396.41588 -0.38177111 -8.10429 -1.0353376 7.9943143 -396.41588 0 1299700 -396.41588 -396.41588 -0.43316094 -0.24157627 -0.54344719 -0.51445935 -396.41588 0 1299800 -396.41588 -396.41588 0.00047823429 -0.022165354 0.019617631 0.0039824259 -396.41588 0 1299900 -396.41588 -396.41588 -4.88901e-06 0.00034962777 -0.00034094299 -2.3351809e-05 -396.41588 0 1299989 -396.41588 -396.41588 2.3155201e-09 9.1615294e-09 6.2354904e-09 -8.4504595e-09 -396.41588 0 Loop time of 0.810999 on 1 procs for 482 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 = -396.414462208 -396.415883979 -396.415883979 Force two-norm initial, final = 0.572294 2.10992e-11 Force max component initial, final = 0.407516 7.99707e-12 Final line search alpha, max atom move = 1 7.99707e-12 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66109 | 0.66109 | 0.66109 | 0.0 | 81.52 Neigh | 0.055697 | 0.055697 | 0.055697 | 0.0 | 6.87 Comm | 0.015598 | 0.015598 | 0.015598 | 0.0 | 1.92 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.06 Other | | 0.07803 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299989 -396.50367 -396.50367 32.341644 445.28301 -142.56304 -205.69504 -396.50367 0 1300000 -396.50396 -396.50396 -0.8410865 -12.659639 -13.995353 24.131732 -396.50396 0 1300100 -396.50401 -396.50401 0.14114605 0.1340477 -0.019060635 0.3084511 -396.50401 0 1300200 -396.50401 -396.50401 -0.069648617 -0.42801877 0.020020259 0.19905266 -396.50401 0 1300300 -396.50401 -396.50401 -9.024761e-06 0.0010511357 -0.00053518799 -0.00054302204 -396.50401 0 1300400 -396.50401 -396.50401 1.2206323e-07 -9.5615953e-07 8.2785051e-07 4.944987e-07 -396.50401 0 1300493 -396.50401 -396.50401 -3.7241385e-09 -4.5753437e-09 -2.3581335e-09 -4.2389384e-09 -396.50401 0 Loop time of 1.00768 on 1 procs for 504 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.503671764 -396.504006854 -396.504006854 Force two-norm initial, final = 0.449976 7.39208e-12 Force max component initial, final = 0.388814 3.99386e-12 Final line search alpha, max atom move = 1 3.99386e-12 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89194 | 0.89194 | 0.89194 | 0.0 | 88.51 Neigh | 0.011621 | 0.011621 | 0.011621 | 0.0 | 1.15 Comm | 0.01497 | 0.01497 | 0.01497 | 0.0 | 1.49 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.06 Other | | 0.08845 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1300493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300493 -396.57082 -396.57082 60.262812 393.86704 -128.5684 -84.510209 -396.57082 0 1300500 -396.5709 -396.5709 -4.6361888 -1.6882833 -13.717123 1.4968395 -396.5709 0 1300600 -396.57091 -396.57091 -2.0233327 -1.6664752 -0.75090217 -3.6526206 -396.57091 0 1300700 -396.57091 -396.57091 -0.25728267 -0.61868224 0.096665439 -0.2498312 -396.57091 0 1300800 -396.57091 -396.57091 -0.057138336 0.044085535 -0.09426885 -0.12123169 -396.57091 0 1300900 -396.57091 -396.57091 0.07645831 0.04484887 0.11891008 0.065615977 -396.57091 0 1301000 -396.57091 -396.57091 2.1115832e-05 5.5546616e-05 -4.7837017e-06 1.2584581e-05 -396.57091 0 1301100 -396.57091 -396.57091 9.0942896e-09 -5.1790271e-08 -8.1032888e-08 1.6010603e-07 -396.57091 0 1301133 -396.57091 -396.57091 -3.7638166e-07 -3.2740909e-07 -4.3172004e-07 -3.7001585e-07 -396.57091 0 Loop time of 1.03971 on 1 procs for 640 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 = -396.570820864 -396.570911325 -396.570911325 Force two-norm initial, final = 0.369727 5.82771e-10 Force max component initial, final = 0.343921 3.77047e-10 Final line search alpha, max atom move = 1 3.77047e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92614 | 0.92614 | 0.92614 | 0.0 | 89.08 Neigh | 0.0087657 | 0.0087657 | 0.0087657 | 0.0 | 0.84 Comm | 0.030766 | 0.030766 | 0.030766 | 0.0 | 2.96 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.07 Other | | 0.07319 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1301133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301133 -396.61517 -396.61517 36.548855 285.8345 -95.341241 -80.8467 -396.61517 0 1301200 -396.61522 -396.61522 0.22247367 0.18482805 -0.011914555 0.49450751 -396.61522 0 1301300 -396.61522 -396.61522 0.13675862 0.035820587 0.56634643 -0.19189116 -396.61522 0 1301400 -396.61522 -396.61522 0.022181018 0.038270558 -0.0074025936 0.035675091 -396.61522 0 1301500 -396.61522 -396.61522 -0.00047352904 -0.0014281996 -0.001345717 0.0013533295 -396.61522 0 1301600 -396.61522 -396.61522 -1.6845754e-09 3.7607037e-08 -3.6192813e-08 -6.4679502e-09 -396.61522 0 1301641 -396.61522 -396.61522 1.2948958e-09 1.6269282e-09 1.484484e-09 7.7327536e-10 -396.61522 0 Loop time of 1.06495 on 1 procs for 508 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.615170008 -396.615224953 -396.615224953 Force two-norm initial, final = 0.272697 3.42859e-12 Force max component initial, final = 0.249596 1.4204e-12 Final line search alpha, max atom move = 1 1.4204e-12 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91015 | 0.91015 | 0.91015 | 0.0 | 85.46 Neigh | 0.015398 | 0.015398 | 0.015398 | 0.0 | 1.45 Comm | 0.026469 | 0.026469 | 0.026469 | 0.0 | 2.49 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.05 Other | | 0.1123 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301641 -396.63876 -396.63876 11.19524 162.5262 -50.621543 -78.31894 -396.63876 0 1301700 -396.63879 -396.63879 -1.5067223 5.7354119 -6.3278304 -3.9277485 -396.63879 0 1301800 -396.6388 -396.6388 2.6308393 4.2139487 2.1673709 1.5111983 -396.6388 0 1301900 -396.6388 -396.6388 -0.47264877 0.13972089 -1.3946313 -0.16303586 -396.6388 0 1302000 -396.6388 -396.6388 0.00013095991 -0.01739807 0.0072208254 0.010570125 -396.6388 0 1302100 -396.6388 -396.6388 0.0043401614 0.0035147825 0.0048686029 0.0046370989 -396.6388 0 1302200 -396.6388 -396.6388 0.00028278705 0.00105997 0.0011121323 -0.0013237411 -396.6388 0 1302232 -396.6388 -396.6388 0.00015816941 0.00075680851 -0.00078848545 0.00050618516 -396.6388 0 Loop time of 1.15456 on 1 procs for 591 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.638763005 -396.638795754 -396.638795754 Force two-norm initial, final = 0.163983 1.05964e-06 Force max component initial, final = 0.141923 6.88571e-07 Final line search alpha, max atom move = 1 6.88571e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98253 | 0.98253 | 0.98253 | 0.0 | 85.10 Neigh | 0.0088811 | 0.0088811 | 0.0088811 | 0.0 | 0.77 Comm | 0.028053 | 0.028053 | 0.028053 | 0.0 | 2.43 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.05 Other | | 0.1344 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1302232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302232 -396.64318 -396.64318 9.4049358 45.557891 1.9459207 -19.289005 -396.64318 0 1302300 -396.64318 -396.64318 0.0073201269 -0.73678853 -2.1072334 2.8659823 -396.64318 0 1302400 -396.64318 -396.64318 0.35386307 1.5600725 0.079320823 -0.57780413 -396.64318 0 1302500 -396.64318 -396.64318 -0.10964904 0.1049425 -0.13275061 -0.30113901 -396.64318 0 1302600 -396.64318 -396.64318 0.0526893 0.060506139 0.071547434 0.026014327 -396.64318 0 1302700 -396.64318 -396.64318 -0.00021902897 -0.0002280735 -0.00021624164 -0.00021277176 -396.64318 0 1302800 -396.64318 -396.64318 -6.7807272e-07 -4.7860819e-07 -3.9594713e-07 -1.1596628e-06 -396.64318 0 1302900 -396.64318 -396.64318 1.4112985e-07 1.585779e-07 1.4287652e-07 1.2193512e-07 -396.64318 0 1302962 -396.64318 -396.64318 2.5409568e-09 5.1220206e-09 2.181903e-09 3.1894678e-10 -396.64318 0 Loop time of 0.883709 on 1 procs for 730 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.643176163 -396.643182461 -396.643182461 Force two-norm initial, final = 0.0435997 5.13585e-12 Force max component initial, final = 0.0397825 4.47259e-12 Final line search alpha, max atom move = 1 4.47259e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75683 | 0.75683 | 0.75683 | 0.0 | 85.64 Neigh | 0.020634 | 0.020634 | 0.020634 | 0.0 | 2.33 Comm | 0.018356 | 0.018356 | 0.018356 | 0.0 | 2.08 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.08 Other | | 0.08704 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302962 -396.62843 -396.62843 17.508419 -67.211919 54.16092 65.576255 -396.62843 0 1303000 -396.62846 -396.62846 -7.5255225 -11.489627 2.322563 -13.409503 -396.62846 0 1303100 -396.62846 -396.62846 -0.54182985 -2.8983926 0.85590118 0.41700183 -396.62846 0 1303200 -396.62846 -396.62846 0.3807389 0.035039793 0.45798653 0.64919037 -396.62846 0 1303300 -396.62846 -396.62846 -0.13013444 0.13775736 -0.17752625 -0.35063444 -396.62846 0 1303400 -396.62846 -396.62846 0.00058302644 0.00035121664 -0.00012965033 0.001527513 -396.62846 0 1303500 -396.62846 -396.62846 1.7842895e-05 2.8406496e-05 2.0449097e-05 4.673092e-06 -396.62846 0 1303600 -396.62846 -396.62846 1.7084819e-07 3.0015338e-07 4.8013933e-08 1.6437726e-07 -396.62846 0 1303613 -396.62846 -396.62846 8.1824489e-10 -6.8462419e-09 1.5984273e-09 7.7025493e-09 -396.62846 0 Loop time of 1.18453 on 1 procs for 651 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.628429985 -396.628457418 -396.628457418 Force two-norm initial, final = 0.0957977 1.38134e-11 Force max component initial, final = 0.0586917 6.72599e-12 Final line search alpha, max atom move = 1 6.72599e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0921 | 1.0921 | 1.0921 | 0.0 | 92.20 Neigh | 0.0036602 | 0.0036602 | 0.0036602 | 0.0 | 0.31 Comm | 0.017876 | 0.017876 | 0.017876 | 0.0 | 1.51 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.06 Other | | 0.07003 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1303613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303613 -396.59317 -396.59317 15.777099 -181.45043 97.703372 131.07835 -396.59317 0 1303700 -396.59325 -396.59325 -7.240221 -11.641951 -4.253257 -5.825455 -396.59325 0 1303800 -396.59325 -396.59325 -0.51291013 -0.13009471 -0.77169578 -0.63693989 -396.59325 0 1303900 -396.59325 -396.59325 0.026534415 -0.12491735 0.09517135 0.10934924 -396.59325 0 1304000 -396.59325 -396.59325 0.01837082 0.016992745 0.016266063 0.021853653 -396.59325 0 1304100 -396.59325 -396.59325 4.212273e-09 -1.9099083e-07 -1.8128175e-07 3.849094e-07 -396.59325 0 1304192 -396.59325 -396.59325 1.6376118e-08 -6.5879529e-10 1.2012476e-08 3.7774673e-08 -396.59325 0 Loop time of 0.843529 on 1 procs for 579 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 = -396.593170854 -396.593245473 -396.593245473 Force two-norm initial, final = 0.214459 3.52169e-11 Force max component initial, final = 0.158452 3.29849e-11 Final line search alpha, max atom move = 1 3.29849e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75021 | 0.75021 | 0.75021 | 0.0 | 88.94 Neigh | 0.0054886 | 0.0054886 | 0.0054886 | 0.0 | 0.65 Comm | 0.031051 | 0.031051 | 0.031051 | 0.0 | 3.68 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.06 Other | | 0.05616 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1304192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304192 -396.5355 -396.5355 15.273143 -280.57503 130.15903 196.23543 -396.5355 0 1304200 -396.53561 -396.53561 -7.6262326 -13.623858 -5.2568054 -3.9980341 -396.53561 0 1304300 -396.53565 -396.53565 3.0175147 4.6391464 0.32455781 4.0888399 -396.53565 0 1304400 -396.53565 -396.53565 1.2277465 -0.47970431 2.3328139 1.83013 -396.53565 0 1304500 -396.53566 -396.53566 0.91007493 2.0639362 -0.42401461 1.0903032 -396.53566 0 1304600 -396.53566 -396.53566 -0.25421779 -0.41197963 -0.03313024 -0.31754349 -396.53566 0 1304700 -396.53566 -396.53566 0.042206773 0.049958411 -0.075859979 0.15252189 -396.53566 0 1304800 -396.53566 -396.53566 0.00016967514 -7.9654618e-05 0.0011624819 -0.00057380182 -396.53566 0 1304859 -396.53566 -396.53566 -4.3527218e-06 4.282373e-05 1.8894021e-06 -5.7771297e-05 -396.53566 0 Loop time of 0.954468 on 1 procs for 667 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.535504792 -396.535656748 -396.535656748 Force two-norm initial, final = 0.321588 6.65574e-08 Force max component initial, final = 0.245017 5.04451e-08 Final line search alpha, max atom move = 1 5.04451e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84114 | 0.84114 | 0.84114 | 0.0 | 88.13 Neigh | 0.0085936 | 0.0085936 | 0.0085936 | 0.0 | 0.90 Comm | 0.030224 | 0.030224 | 0.030224 | 0.0 | 3.17 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.07 Other | | 0.07372 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1304859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304859 -396.45579 -396.45579 45.636057 -341.8251 147.61125 331.12203 -396.45579 0 1304900 -396.45624 -396.45624 9.5974385 34.257812 37.600676 -43.066173 -396.45624 0 1305000 -396.45625 -396.45625 -1.0819951 -0.43889601 -1.2963538 -1.5107353 -396.45625 0 1305100 -396.45625 -396.45625 -0.013942878 -0.034856187 0.0050426456 -0.012015094 -396.45625 0 1305200 -396.45625 -396.45625 -0.017381212 -0.017254803 -0.014924254 -0.019964578 -396.45625 0 1305300 -396.45625 -396.45625 -1.5515214e-05 9.8148225e-05 -0.00016077228 1.6078411e-05 -396.45625 0 1305400 -396.45625 -396.45625 -2.9064192e-08 -3.3502277e-08 -3.0417531e-08 -2.327277e-08 -396.45625 0 1305500 -396.45625 -396.45625 -5.4208302e-08 -3.2588892e-08 -9.540769e-08 -3.4628324e-08 -396.45625 0 1305518 -396.45625 -396.45625 -2.0515493e-09 -4.6440335e-09 3.6624237e-10 -1.876857e-09 -396.45625 0 Loop time of 1.27688 on 1 procs for 659 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.455789022 -396.456254507 -396.456254507 Force two-norm initial, final = 0.440508 6.69065e-12 Force max component initial, final = 0.29851 4.05682e-12 Final line search alpha, max atom move = 1 4.05682e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1454 | 1.1454 | 1.1454 | 0.0 | 89.70 Neigh | 0.032914 | 0.032914 | 0.032914 | 0.0 | 2.58 Comm | 0.017629 | 0.017629 | 0.017629 | 0.0 | 1.38 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.05 Other | | 0.08016 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1305518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305518 -396.36051 -396.36051 108.43122 -359.38674 134.79727 549.88314 -396.36051 0 1305600 -396.36202 -396.36202 -19.130202 -15.204938 -22.763292 -19.422377 -396.36202 0 1305700 -396.36202 -396.36202 -0.1730422 -1.1168057 -0.20091949 0.79859862 -396.36202 0 1305800 -396.36202 -396.36202 0.13883761 0.28691989 -0.076701631 0.20629458 -396.36202 0 1305900 -396.36202 -396.36202 -0.0071985416 -0.0058195163 -0.0070174023 -0.0087587061 -396.36202 0 1306000 -396.36202 -396.36202 -0.00010006941 0.00013871965 -0.00038218767 -5.6740203e-05 -396.36202 0 1306052 -396.36202 -396.36202 -4.3858086e-06 6.5278777e-06 -1.7053786e-05 -2.6315172e-06 -396.36202 0 Loop time of 0.981461 on 1 procs for 534 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.360508231 -396.362023595 -396.362023595 Force two-norm initial, final = 0.600546 1.61816e-08 Force max component initial, final = 0.480223 1.48931e-08 Final line search alpha, max atom move = 1 1.48931e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83737 | 0.83737 | 0.83737 | 0.0 | 85.32 Neigh | 0.054123 | 0.054123 | 0.054123 | 0.0 | 5.51 Comm | 0.043868 | 0.043868 | 0.043868 | 0.0 | 4.47 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.05 Other | | 0.04548 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306052 -396.26139 -396.26139 104.55987 -381.83054 78.538931 616.97122 -396.26139 0 1306100 -396.26339 -396.26339 -23.854157 4.5464019 -24.660159 -51.448713 -396.26339 0 1306200 -396.26347 -396.26347 0.0095904694 -0.38626061 -0.0043684221 0.41940044 -396.26347 0 1306300 -396.26347 -396.26347 -1.8716055 -1.7713643 -1.6384165 -2.2050357 -396.26347 0 1306400 -396.26347 -396.26347 -0.60189454 -0.63479649 -0.17421081 -0.99667633 -396.26347 0 1306500 -396.26347 -396.26347 -0.0012710934 -0.025444134 -0.0028635764 0.02449443 -396.26347 0 1306600 -396.26347 -396.26347 0.008169025 -0.023802652 0.023820585 0.024489142 -396.26347 0 1306700 -396.26347 -396.26347 0.0044085293 0.0038698414 -0.0011929404 0.010548687 -396.26347 0 1306800 -396.26347 -396.26347 1.3905877e-05 0.00028669624 -0.00027347968 2.850107e-05 -396.26347 0 1306900 -396.26347 -396.26347 -6.0886103e-08 -2.7558766e-08 7.6117876e-08 -2.3121742e-07 -396.26347 0 1306914 -396.26347 -396.26347 -1.6244579e-09 -4.0603666e-09 -7.0197823e-09 6.2067751e-09 -396.26347 0 Loop time of 1.14742 on 1 procs for 862 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.261388864 -396.263467382 -396.263467382 Force two-norm initial, final = 0.657179 1.11524e-11 Force max component initial, final = 0.538871 6.13134e-12 Final line search alpha, max atom move = 1 6.13134e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.012 | 1.012 | 1.012 | 0.0 | 88.20 Neigh | 0.033661 | 0.033661 | 0.033661 | 0.0 | 2.93 Comm | 0.025223 | 0.025223 | 0.025223 | 0.0 | 2.20 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.08 Other | | 0.0755 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306914 -396.16594 -396.16594 75.416029 -340.67611 29.821527 537.10267 -396.16594 0 1307000 -396.16761 -396.16761 -8.2129889 -5.2898194 -9.6514658 -9.6976815 -396.16761 0 1307100 -396.16762 -396.16762 1.4438896 1.3667142 0.028727089 2.9362276 -396.16762 0 1307200 -396.16763 -396.16763 1.0566064 2.2940378 0.75685089 0.11893065 -396.16763 0 1307300 -396.16763 -396.16763 -0.070221828 -0.11438053 -0.028352615 -0.067932337 -396.16763 0 1307400 -396.16763 -396.16763 -0.0068381283 -0.011604642 -0.0038612249 -0.0050485176 -396.16763 0 1307440 -396.16763 -396.16763 -0.011219238 -0.023846435 -0.025141211 0.015329932 -396.16763 0 Loop time of 0.698463 on 1 procs for 526 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 = -396.165937244 -396.167626534 -396.167626534 Force two-norm initial, final = 0.575083 3.36058e-05 Force max component initial, final = 0.469167 2.19622e-05 Final line search alpha, max atom move = 1 2.19622e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54834 | 0.54834 | 0.54834 | 0.0 | 78.51 Neigh | 0.089723 | 0.089723 | 0.089723 | 0.0 | 12.85 Comm | 0.016201 | 0.016201 | 0.016201 | 0.0 | 2.32 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.07 Other | | 0.0436 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307440 -396.07973 -396.07973 80.218927 -244.12823 17.029582 467.75543 -396.07973 0 1307500 -396.08104 -396.08104 -19.766632 20.00786 -38.343014 -40.964742 -396.08104 0 1307600 -396.08105 -396.08105 1.8113859 2.1360017 1.3489164 1.9492395 -396.08105 0 1307700 -396.08105 -396.08105 2.4489175 2.8014102 0.19532918 4.3500132 -396.08105 0 1307800 -396.08105 -396.08105 0.13793284 0.59856769 -0.78575817 0.60098901 -396.08105 0 1307900 -396.08105 -396.08105 -0.012313815 -0.0078950617 -0.018576947 -0.010469435 -396.08105 0 1308000 -396.08105 -396.08105 -0.039950879 -0.020688377 -0.039849505 -0.059314755 -396.08105 0 1308081 -396.08105 -396.08105 0.00070807102 0.00092263581 0.0021315018 -0.00092992452 -396.08105 0 Loop time of 0.792267 on 1 procs for 641 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 = -396.0797299 -396.08105384 -396.08105384 Force two-norm initial, final = 0.479003 2.2029e-06 Force max component initial, final = 0.408631 1.86223e-06 Final line search alpha, max atom move = 1 1.86223e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70333 | 0.70333 | 0.70333 | 0.0 | 88.77 Neigh | 0.015839 | 0.015839 | 0.015839 | 0.0 | 2.00 Comm | 0.0177 | 0.0177 | 0.0177 | 0.0 | 2.23 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.07 Other | | 0.0547 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1308081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308081 -396.00807 -396.00807 60.872781 -218.62846 19.948826 381.29798 -396.00807 0 1308100 -396.00887 -396.00887 -62.476695 10.883628 -100.95471 -97.359006 -396.00887 0 1308200 -396.00894 -396.00894 2.9974748 4.3828736 3.3715538 1.237997 -396.00894 0 1308300 -396.00894 -396.00894 0.74008512 2.2273414 3.1728546 -3.1799406 -396.00894 0 1308400 -396.00894 -396.00894 -0.18879956 0.65235418 -0.73631534 -0.48243753 -396.00894 0 1308500 -396.00895 -396.00895 -0.046285028 -0.19316249 0.43062814 -0.37632074 -396.00895 0 1308600 -396.00895 -396.00895 -8.7404859e-05 -0.00011358094 0.001465174 -0.0016138076 -396.00895 0 1308700 -396.00895 -396.00895 -1.5142639e-07 -2.2884462e-06 -4.0766507e-07 2.2418321e-06 -396.00895 0 1308789 -396.00895 -396.00895 -7.3576002e-08 -2.8763243e-08 -1.1114412e-07 -8.0820639e-08 -396.00895 0 Loop time of 1.08115 on 1 procs for 708 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.008074388 -396.008945038 -396.008945038 Force two-norm initial, final = 0.398023 1.25416e-10 Force max component initial, final = 0.333137 9.7112e-11 Final line search alpha, max atom move = 1 9.7112e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93519 | 0.93519 | 0.93519 | 0.0 | 86.50 Neigh | 0.0091321 | 0.0091321 | 0.0091321 | 0.0 | 0.84 Comm | 0.01903 | 0.01903 | 0.01903 | 0.0 | 1.76 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.06 Other | | 0.117 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1308789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308789 -395.95288 -395.95288 -0.38942622 -293.09367 22.605283 269.32011 -395.95288 0 1308800 -395.95323 -395.95323 -1.7840641 -6.5355755 -3.4671034 4.6504867 -395.95323 0 1308900 -395.95329 -395.95329 -3.2150172 -2.9231247 -2.4467479 -4.2751789 -395.95329 0 1309000 -395.95329 -395.95329 -0.13093972 -0.23805176 0.13646388 -0.29123127 -395.95329 0 1309100 -395.95329 -395.95329 -1.2409314e-05 -0.00010608492 -3.3279591e-05 0.00010213657 -395.95329 0 1309200 -395.95329 -395.95329 -1.356694e-07 -4.0532241e-07 -4.4730912e-08 4.3045125e-08 -395.95329 0 1309293 -395.95329 -395.95329 -2.5258104e-09 -9.2430862e-10 -4.536957e-09 -2.1161657e-09 -395.95329 0 Loop time of 0.810805 on 1 procs for 504 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 = -395.952878766 -395.953290818 -395.953290818 Force two-norm initial, final = 0.35475 5.4923e-12 Force max component initial, final = 0.256096 3.96419e-12 Final line search alpha, max atom move = 1 3.96419e-12 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68784 | 0.68784 | 0.68784 | 0.0 | 84.83 Neigh | 0.01734 | 0.01734 | 0.01734 | 0.0 | 2.14 Comm | 0.027486 | 0.027486 | 0.027486 | 0.0 | 3.39 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.07 Other | | 0.07749 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1309293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309293 -395.91521 -395.91521 -13.722627 -250.68229 21.731226 187.78318 -395.91521 0 1309300 -395.91533 -395.91533 23.057547 -21.659839 43.373664 47.458816 -395.91533 0 1309400 -395.91538 -395.91538 0.12414794 -0.10817191 -0.36407464 0.84469036 -395.91538 0 1309500 -395.91538 -395.91538 -0.45041237 -0.78360915 -0.13138796 -0.43624 -395.91538 0 1309565 -395.91538 -395.91538 0.033635436 0.082563096 0.079203391 -0.06086018 -395.91538 0 Loop time of 0.3642 on 1 procs for 272 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.915214777 -395.915383584 -395.915383584 Force two-norm initial, final = 0.277027 0.000137146 Force max component initial, final = 0.219046 7.2155e-05 Final line search alpha, max atom move = 1 7.2155e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31025 | 0.31025 | 0.31025 | 0.0 | 85.19 Neigh | 0.022603 | 0.022603 | 0.022603 | 0.0 | 6.21 Comm | 0.0075779 | 0.0075779 | 0.0075779 | 0.0 | 2.08 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.09 Other | | 0.02339 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1309565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309565 -395.89757 -395.89757 13.962752 -100.52488 14.703417 127.70972 -395.89757 0 1309600 -395.89762 -395.89762 -3.52255 -0.85548234 -5.4787219 -4.2334459 -395.89762 0 1309700 -395.89762 -395.89762 -1.1752663 0.86596818 -2.0371686 -2.3545986 -395.89762 0 1309800 -395.89762 -395.89762 -0.61058083 0.25384341 -1.3307755 -0.75481039 -395.89762 0 1309900 -395.89763 -395.89763 -0.18917284 -0.4220728 0.11762916 -0.26307489 -395.89763 0 1310000 -395.89763 -395.89763 0.00069221449 0.0017649842 0.00034142985 -2.9770567e-05 -395.89763 0 1310100 -395.89763 -395.89763 1.8398565e-07 8.6873245e-07 -8.2627681e-07 5.0950131e-07 -395.89763 0 1310196 -395.89763 -395.89763 -1.7774861e-07 -2.1004854e-07 -1.4163824e-07 -1.8155905e-07 -395.89763 0 Loop time of 0.608679 on 1 procs for 631 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 = -395.89757425 -395.897625144 -395.897625144 Force two-norm initial, final = 0.143699 2.97596e-10 Force max component initial, final = 0.111594 1.83558e-10 Final line search alpha, max atom move = 1 1.83558e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.531 | 0.531 | 0.531 | 0.0 | 87.24 Neigh | 0.0072653 | 0.0072653 | 0.0072653 | 0.0 | 1.19 Comm | 0.016485 | 0.016485 | 0.016485 | 0.0 | 2.71 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.10 Other | | 0.05322 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1310196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310196 -395.90162 -395.90162 45.958353 72.519633 3.973907 61.381518 -395.90162 0 1310200 -395.90163 -395.90163 -11.346334 -18.867123 -42.396355 27.224475 -395.90163 0 1310300 -395.90164 -395.90164 0.0379193 0.10471774 -0.008365659 0.017405823 -395.90164 0 1310400 -395.90164 -395.90164 0.00070194514 -0.0014481311 -0.0022494735 0.00580344 -395.90164 0 1310500 -395.90164 -395.90164 3.5861552e-05 6.9972509e-05 -2.2886357e-05 6.0498504e-05 -395.90164 0 1310600 -395.90164 -395.90164 -2.8017959e-07 -3.4702647e-07 -1.8519217e-07 -3.0832013e-07 -395.90164 0 1310629 -395.90164 -395.90164 3.6644523e-10 -4.1571028e-09 1.40301e-09 3.8534285e-09 -395.90164 0 Loop time of 0.417756 on 1 procs for 433 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.901623211 -395.901635818 -395.901635818 Force two-norm initial, final = 0.083956 1.37456e-11 Force max component initial, final = 0.0633699 3.6326e-12 Final line search alpha, max atom move = 1 3.6326e-12 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36489 | 0.36489 | 0.36489 | 0.0 | 87.35 Neigh | 0.0035663 | 0.0035663 | 0.0035663 | 0.0 | 0.85 Comm | 0.011288 | 0.011288 | 0.011288 | 0.0 | 2.70 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.11 Other | | 0.03745 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310629 -395.92731 -395.92731 57.335256 207.37959 -2.7309431 -32.642874 -395.92731 0 1310700 -395.92739 -395.92739 1.3681348 0.78476005 1.6976196 1.6220248 -395.92739 0 1310800 -395.92739 -395.92739 0.30739553 0.5433956 0.032949379 0.34584161 -395.92739 0 1310900 -395.92739 -395.92739 0.097565015 0.11089026 0.33871698 -0.15691219 -395.92739 0 1311000 -395.92739 -395.92739 0.003116345 0.10793142 -0.084645157 -0.01393723 -395.92739 0 1311100 -395.92739 -395.92739 -0.00018239219 -0.00010275724 -0.00024653768 -0.00019788164 -395.92739 0 1311200 -395.92739 -395.92739 5.5245978e-06 1.004462e-05 1.5447905e-06 4.9843825e-06 -395.92739 0 1311213 -395.92739 -395.92739 -2.9544904e-08 4.1298812e-07 1.5458437e-06 -2.0474665e-06 -395.92739 0 Loop time of 0.708188 on 1 procs for 584 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.927313807 -395.927394102 -395.927394102 Force two-norm initial, final = 0.186462 2.42078e-09 Force max component initial, final = 0.181221 1.78931e-09 Final line search alpha, max atom move = 1 1.78931e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.605 | 0.605 | 0.605 | 0.0 | 85.43 Neigh | 0.0060334 | 0.0060334 | 0.0060334 | 0.0 | 0.85 Comm | 0.028461 | 0.028461 | 0.028461 | 0.0 | 4.02 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.08 Other | | 0.06802 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1311213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311213 -395.9738 -395.9738 11.207054 218.43795 -6.0574792 -178.75931 -395.9738 0 1311300 -395.97419 -395.97419 2.8742628 3.7419671 3.8406192 1.0402022 -395.97419 0 1311400 -395.97419 -395.97419 -0.32782812 -1.8483685 1.6151776 -0.75029347 -395.97419 0 1311500 -395.97419 -395.97419 -0.024582516 -0.023761912 -0.025063059 -0.024922579 -395.97419 0 1311600 -395.97419 -395.97419 0.00018949957 -0.004063509 0.0057695486 -0.0011375409 -395.97419 0 1311700 -395.97419 -395.97419 1.1740875e-05 1.6665459e-05 -3.7056047e-06 2.2262771e-05 -395.97419 0 1311800 -395.97419 -395.97419 -3.2691627e-08 -1.1421627e-07 -2.6913765e-09 1.8832764e-08 -395.97419 0 1311876 -395.97419 -395.97419 -3.3167937e-09 -2.3266416e-09 -3.1373949e-09 -4.4863447e-09 -395.97419 0 Loop time of 0.684491 on 1 procs for 663 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 = -395.973803484 -395.974189593 -395.974189593 Force two-norm initial, final = 0.25562 8.29038e-12 Force max component initial, final = 0.190887 3.92082e-12 Final line search alpha, max atom move = 1 3.92082e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58475 | 0.58475 | 0.58475 | 0.0 | 85.43 Neigh | 0.019212 | 0.019212 | 0.019212 | 0.0 | 2.81 Comm | 0.019483 | 0.019483 | 0.019483 | 0.0 | 2.85 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.09 Other | | 0.06027 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1311876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311876 -396.04111 -396.04111 -71.252536 151.49068 -9.5255281 -355.72276 -396.04111 0 1311900 -396.04204 -396.04204 -5.1377069 -39.528319 87.462188 -63.346991 -396.04204 0 1312000 -396.04216 -396.04216 5.3680442 4.0712961 4.8384207 7.1944159 -396.04216 0 1312100 -396.04216 -396.04216 0.86341237 -0.53218002 0.070644617 3.0517725 -396.04216 0 1312200 -396.04216 -396.04216 1.3317187 0.54803487 1.1159243 2.3311969 -396.04216 0 1312300 -396.04216 -396.04216 0.29595073 0.2018811 0.41774426 0.26822683 -396.04216 0 1312400 -396.04216 -396.04216 -0.00022810893 0.0044427445 -0.0015103579 -0.0036167134 -396.04216 0 1312500 -396.04216 -396.04216 -0.00012718179 -0.00018029523 -8.4909807e-05 -0.00011634032 -396.04216 0 1312600 -396.04216 -396.04216 -5.3111083e-08 -1.068297e-07 -6.2483416e-08 9.9798617e-09 -396.04216 0 1312700 -396.04216 -396.04216 2.0933075e-08 -3.0664202e-08 3.6829512e-08 5.6633916e-08 -396.04216 0 1312765 -396.04216 -396.04216 -1.7141812e-08 -4.9869755e-09 -1.8483649e-08 -2.795481e-08 -396.04216 0 Loop time of 1.22942 on 1 procs for 889 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.041112596 -396.042163337 -396.042163337 Force two-norm initial, final = 0.354168 2.97247e-11 Force max component initial, final = 0.310841 2.44296e-11 Final line search alpha, max atom move = 1 2.44296e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0661 | 1.0661 | 1.0661 | 0.0 | 86.72 Neigh | 0.026986 | 0.026986 | 0.026986 | 0.0 | 2.19 Comm | 0.027393 | 0.027393 | 0.027393 | 0.0 | 2.23 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.08 Other | | 0.1078 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312765 -396.12768 -396.12768 -94.804258 213.73201 -16.630114 -481.51467 -396.12768 0 1312800 -396.12917 -396.12917 -28.38143 -94.010552 15.407066 -6.5408038 -396.12917 0 1312900 -396.12936 -396.12936 -3.76056 -1.4853831 -7.1534218 -2.6428752 -396.12936 0 1313000 -396.12936 -396.12936 0.96529776 -0.28901612 2.7539932 0.43091618 -396.12936 0 1313100 -396.12936 -396.12936 0.20617907 0.32492323 0.019327941 0.27428604 -396.12936 0 1313200 -396.12936 -396.12936 0.33765679 0.25029654 0.42003184 0.34264198 -396.12936 0 1313300 -396.12936 -396.12936 0.0042645022 0.006007088 0.0032521209 0.0035342978 -396.12936 0 1313400 -396.12936 -396.12936 9.5675389e-05 0.00011986327 0.00010437263 6.2790258e-05 -396.12936 0 1313414 -396.12936 -396.12936 3.3972709e-05 -4.9287392e-05 0.00031079906 -0.00015959354 -396.12936 0 Loop time of 0.834077 on 1 procs for 649 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 = -396.127684997 -396.129364109 -396.129364109 Force two-norm initial, final = 0.479221 3.14497e-07 Force max component initial, final = 0.420698 2.71499e-07 Final line search alpha, max atom move = 1 2.71499e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68455 | 0.68455 | 0.68455 | 0.0 | 82.07 Neigh | 0.063241 | 0.063241 | 0.063241 | 0.0 | 7.58 Comm | 0.02252 | 0.02252 | 0.02252 | 0.0 | 2.70 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.09 Other | | 0.06287 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313414 -396.22776 -396.22776 -82.687972 340.54879 -40.713543 -547.89916 -396.22776 0 1313500 -396.22981 -396.22981 1.7844395 3.8016783 2.4948818 -0.94324156 -396.22981 0 1313600 -396.22981 -396.22981 0.97473756 1.4360845 0.6921535 0.79597464 -396.22981 0 1313700 -396.22981 -396.22981 0.36824934 0.38467659 -0.2230662 0.94313763 -396.22981 0 1313800 -396.22981 -396.22981 0.50699974 1.2744281 -0.59650079 0.8430719 -396.22981 0 1313900 -396.22981 -396.22981 -0.0015727579 -0.030236303 0.0038709543 0.021647075 -396.22981 0 1314000 -396.22981 -396.22981 -0.00010706472 0.00010721801 -0.00090805734 0.00047964518 -396.22981 0 1314100 -396.22981 -396.22981 -1.1207081e-05 -2.8816277e-05 -8.7568155e-06 3.9518501e-06 -396.22981 0 1314194 -396.22981 -396.22981 1.3092913e-07 1.3093485e-07 7.0323966e-08 1.9152857e-07 -396.22981 0 Loop time of 1.06631 on 1 procs for 780 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.227759114 -396.229814462 -396.229814462 Force two-norm initial, final = 0.5837 2.13005e-10 Force max component initial, final = 0.47861 1.67337e-10 Final line search alpha, max atom move = 1 1.67337e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95109 | 0.95109 | 0.95109 | 0.0 | 89.19 Neigh | 0.021907 | 0.021907 | 0.021907 | 0.0 | 2.05 Comm | 0.021769 | 0.021769 | 0.021769 | 0.0 | 2.04 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.08 Other | | 0.07057 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 1314194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314194 -396.33346 -396.33346 -85.379639 402.32238 -87.851802 -570.60949 -396.33346 0 1314200 -396.33498 -396.33498 -103.25449 -136.5697 -203.25417 30.060409 -396.33498 0 1314300 -396.33562 -396.33562 -3.0937232 -2.7727501 -3.0161174 -3.4923021 -396.33562 0 1314400 -396.33562 -396.33562 0.98110873 1.8951294 1.2071743 -0.15897749 -396.33562 0 1314500 -396.33562 -396.33562 -0.77485704 -0.64486723 -0.89943228 -0.78027162 -396.33562 0 1314600 -396.33562 -396.33562 0.069239659 0.81288122 0.10902923 -0.71419147 -396.33562 0 1314700 -396.33562 -396.33562 -0.0018017799 -0.0031021624 -0.0046807907 0.0023776135 -396.33562 0 1314800 -396.33562 -396.33562 -6.6852793e-06 1.139146e-05 4.7273213e-05 -7.8720511e-05 -396.33562 0 1314900 -396.33562 -396.33562 -1.1836659e-05 -1.1827233e-05 -1.1857679e-05 -1.1825065e-05 -396.33562 0 1315000 -396.33562 -396.33562 1.6284412e-08 1.815331e-08 1.4470214e-08 1.6229714e-08 -396.33562 0 1315015 -396.33562 -396.33562 1.338658e-08 1.7775919e-08 1.1258328e-08 1.1125494e-08 -396.33562 0 Loop time of 1.57285 on 1 procs for 821 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.333456043 -396.335622092 -396.335622092 Force two-norm initial, final = 0.634108 2.49071e-11 Force max component initial, final = 0.498366 1.55182e-11 Final line search alpha, max atom move = 1 1.55182e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4098 | 1.4098 | 1.4098 | 0.0 | 89.64 Neigh | 0.028319 | 0.028319 | 0.028319 | 0.0 | 1.80 Comm | 0.041945 | 0.041945 | 0.041945 | 0.0 | 2.67 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.06 Other | | 0.09167 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 61 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 : 1315015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315015 -396.43578 -396.43578 -37.321264 416.94015 -122.82969 -406.07425 -396.43578 0 1315100 -396.43685 -396.43685 -9.077572 -13.16837 7.9415673 -22.005913 -396.43685 0 1315200 -396.43686 -396.43686 1.2792794 -2.8733614 3.1401847 3.5710149 -396.43686 0 1315300 -396.43686 -396.43686 1.4781223 -0.59451369 2.1865477 2.8423329 -396.43686 0 1315400 -396.43686 -396.43686 -0.50278611 0.38037842 -0.80814346 -1.0805933 -396.43686 0 1315500 -396.43686 -396.43686 0.0107413 0.015226998 0.0043196052 0.012677298 -396.43686 0 1315600 -396.43686 -396.43686 0.001387678 0.0018805255 -0.000792392 0.0030749004 -396.43686 0 1315700 -396.43686 -396.43686 1.0847472e-05 1.1996716e-05 -1.265748e-05 3.3203179e-05 -396.43686 0 1315800 -396.43686 -396.43686 3.5620237e-08 1.8142191e-07 6.7110322e-10 -7.5232307e-08 -396.43686 0 1315880 -396.43686 -396.43686 -4.3861439e-09 -4.1634319e-09 -5.2709576e-09 -3.7240421e-09 -396.43686 0 Loop time of 1.51346 on 1 procs for 865 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.435778787 -396.436861933 -396.436861933 Force two-norm initial, final = 0.532153 7.87066e-12 Force max component initial, final = 0.364099 4.60339e-12 Final line search alpha, max atom move = 1 4.60339e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2716 | 1.2716 | 1.2716 | 0.0 | 84.02 Neigh | 0.076148 | 0.076148 | 0.076148 | 0.0 | 5.03 Comm | 0.046344 | 0.046344 | 0.046344 | 0.0 | 3.06 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.06 Other | | 0.1182 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 58 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 : 1315880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315880 -396.52131 -396.52131 44.562802 419.72093 -113.26016 -172.77236 -396.52131 0 1315900 -396.52152 -396.52152 -11.883521 7.5649941 -46.451054 3.2354967 -396.52152 0 1316000 -396.52154 -396.52154 2.8397602 -0.90047091 10.480697 -1.060945 -396.52154 0 1316100 -396.52154 -396.52154 -0.49204848 -0.2149622 0.091906358 -1.3530896 -396.52154 0 1316200 -396.52154 -396.52154 -0.73277454 -1.426183 0.84399866 -1.6161393 -396.52154 0 1316300 -396.52154 -396.52154 0.00030677796 -0.00013994037 0.002726223 -0.0016659488 -396.52154 0 1316400 -396.52154 -396.52154 6.903057e-05 0.0011760441 -0.00052970617 -0.00043924622 -396.52154 0 1316500 -396.52154 -396.52154 0.00011206569 0.00016897137 3.9814151e-05 0.00012741154 -396.52154 0 1316600 -396.52154 -396.52154 -3.6207015e-07 6.6526442e-07 -2.2113023e-06 4.5982742e-07 -396.52154 0 1316700 -396.52154 -396.52154 9.7915191e-09 1.6562177e-08 1.0120949e-08 2.6914311e-09 -396.52154 0 1316800 -396.52154 -396.52154 3.680349e-09 8.1984135e-09 -1.7093559e-09 4.5519893e-09 -396.52154 0 1316825 -396.52154 -396.52154 2.8972307e-09 1.9771038e-09 2.9474736e-09 3.7671146e-09 -396.52154 0 Loop time of 1.17731 on 1 procs for 945 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 = -396.521309307 -396.521540711 -396.521540711 Force two-norm initial, final = 0.411201 4.73338e-12 Force max component initial, final = 0.366504 3.28994e-12 Final line search alpha, max atom move = 1 3.28994e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0135 | 1.0135 | 1.0135 | 0.0 | 86.09 Neigh | 0.014797 | 0.014797 | 0.014797 | 0.0 | 1.26 Comm | 0.024979 | 0.024979 | 0.024979 | 0.0 | 2.12 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.08 Other | | 0.1229 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1316825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316825 -396.58399 -396.58399 48.631198 339.24103 -81.557682 -111.78975 -396.58399 0 1316900 -396.58408 -396.58408 -2.390988 -1.8247108 -3.6959939 -1.6522592 -396.58408 0 1317000 -396.58408 -396.58408 0.068911304 0.12424561 0.12967692 -0.047188618 -396.58408 0 1317027 -396.58408 -396.58408 -0.024283473 0.040536754 -0.0398958 -0.073491373 -396.58408 0 Loop time of 0.178568 on 1 procs for 202 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.583990546 -396.584081145 -396.584081145 Force two-norm initial, final = 0.32061 9.21406e-05 Force max component initial, final = 0.296234 6.41819e-05 Final line search alpha, max atom move = 1 6.41819e-05 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15033 | 0.15033 | 0.15033 | 0.0 | 84.19 Neigh | 0.007539 | 0.007539 | 0.007539 | 0.0 | 4.22 Comm | 0.0053205 | 0.0053205 | 0.0053205 | 0.0 | 2.98 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.12 Other | | 0.01513 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1317027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317027 -396.62476 -396.62476 19.104035 218.10203 -39.92354 -120.86639 -396.62476 0 1317100 -396.62483 -396.62483 2.941563 8.7924056 8.7525328 -8.7202494 -396.62483 0 1317200 -396.62483 -396.62483 -0.011318308 0.0024760432 -0.016734623 -0.019696346 -396.62483 0 1317300 -396.62483 -396.62483 -0.1006889 -0.04705603 -0.13855823 -0.11645245 -396.62483 0 1317351 -396.62483 -396.62483 0.0066949259 0.028285274 -0.0060702968 -0.0021301992 -396.62483 0 Loop time of 0.542574 on 1 procs for 324 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.624756481 -396.624827658 -396.624827658 Force two-norm initial, final = 0.221279 2.62887e-05 Force max component initial, final = 0.190457 2.4696e-05 Final line search alpha, max atom move = 1 2.4696e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4388 | 0.4388 | 0.4388 | 0.0 | 80.87 Neigh | 0.017399 | 0.017399 | 0.017399 | 0.0 | 3.21 Comm | 0.025549 | 0.025549 | 0.025549 | 0.0 | 4.71 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.01 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.06 Other | | 0.06042 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317351 -396.64563 -396.64563 1.8885568 92.532531 8.832479 -95.69934 -396.64563 0 1317400 -396.64567 -396.64567 3.3484598 9.2269253 2.6624348 -1.8439808 -396.64567 0 1317500 -396.64567 -396.64567 -0.17886675 3.029351 -0.067932019 -3.4980193 -396.64567 0 1317600 -396.64567 -396.64567 -0.65130815 -0.36979811 -1.3398355 -0.24429087 -396.64567 0 1317700 -396.64567 -396.64567 -0.03566644 -0.2709188 0.20036873 -0.036449253 -396.64567 0 1317800 -396.64567 -396.64567 0.0005599758 0.0013973962 5.123093e-05 0.0002313003 -396.64567 0 1317900 -396.64567 -396.64567 4.336042e-05 6.4894435e-05 4.1311846e-05 2.387498e-05 -396.64567 0 1318000 -396.64567 -396.64567 2.5014819e-07 -1.2775794e-06 3.0234438e-06 -9.9541978e-07 -396.64567 0 1318100 -396.64567 -396.64567 2.7332407e-08 1.1938829e-07 -1.9426152e-07 1.5687045e-07 -396.64567 0 1318200 -396.64567 -396.64567 3.9505455e-09 2.3403764e-09 3.0701528e-09 6.4411074e-09 -396.64567 0 1318203 -396.64567 -396.64567 -8.943915e-09 -1.48103e-08 -9.9800001e-10 -1.1023445e-08 -396.64567 0 Loop time of 1.6119 on 1 procs for 852 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 = -396.645631004 -396.645671116 -396.645671116 Force two-norm initial, final = 0.117391 1.62999e-11 Force max component initial, final = 0.0835687 1.29319e-11 Final line search alpha, max atom move = 1 1.29319e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3769 | 1.3769 | 1.3769 | 0.0 | 85.42 Neigh | 0.0089824 | 0.0089824 | 0.0089824 | 0.0 | 0.56 Comm | 0.051658 | 0.051658 | 0.051658 | 0.0 | 3.20 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.05 Other | | 0.1734 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318203 -396.64746 -396.64746 8.0671087 -20.867857 62.12038 -17.051197 -396.64746 0 1318300 -396.64747 -396.64747 -0.6657444 0.51136742 -2.1746872 -0.33391342 -396.64747 0 1318400 -396.64747 -396.64747 -0.29456218 0.65383888 -1.9813687 0.44384327 -396.64747 0 1318500 -396.64747 -396.64747 0.61843968 0.71930133 0.22032706 0.91569064 -396.64747 0 1318600 -396.64747 -396.64747 -0.0011684171 0.12268489 -0.075836829 -0.050353307 -396.64747 0 1318700 -396.64747 -396.64747 -0.0002435864 -0.00074573524 -0.00094221658 0.00095719261 -396.64747 0 1318800 -396.64747 -396.64747 9.0695172e-07 6.6582035e-06 3.6567075e-06 -7.5940558e-06 -396.64747 0 1318843 -396.64747 -396.64747 3.4358241e-07 1.0446842e-06 1.5138952e-06 -1.5278322e-06 -396.64747 0 Loop time of 1.16883 on 1 procs for 640 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.647461952 -396.647470087 -396.647470087 Force two-norm initial, final = 0.0594474 2.09302e-09 Force max component initial, final = 0.0542454 1.33417e-09 Final line search alpha, max atom move = 1 1.33417e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0364 | 1.0364 | 1.0364 | 0.0 | 88.67 Neigh | 0.0024362 | 0.0024362 | 0.0024362 | 0.0 | 0.21 Comm | 0.040987 | 0.040987 | 0.040987 | 0.0 | 3.51 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.06 Other | | 0.0882 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318843 -396.62954 -396.62954 15.85271 -131.90845 110.62223 68.844347 -396.62954 0 1318900 -396.62957 -396.62957 -2.4358408 -3.4378482 -9.2374491 5.3677751 -396.62957 0 1319000 -396.62957 -396.62957 -0.014492131 -0.016918514 -0.039310093 0.012752213 -396.62957 0 1319100 -396.62957 -396.62957 0.00060501508 -0.010039597 -7.2189526e-05 0.011926832 -396.62957 0 1319175 -396.62957 -396.62957 -0.00080350369 -0.0005123942 -0.0011094236 -0.00078869325 -396.62957 0 Loop time of 0.33407 on 1 procs for 332 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 = -396.629539522 -396.629571771 -396.629571771 Force two-norm initial, final = 0.162436 1.27563e-06 Force max component initial, final = 0.115187 9.68715e-07 Final line search alpha, max atom move = 1 9.68715e-07 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29001 | 0.29001 | 0.29001 | 0.0 | 86.81 Neigh | 0.0015879 | 0.0015879 | 0.0015879 | 0.0 | 0.48 Comm | 0.0097296 | 0.0097296 | 0.0097296 | 0.0 | 2.91 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.10 Other | | 0.03235 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1319175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319175 -396.59 -396.59 13.627731 -237.73376 146.55417 132.06279 -396.59 0 1319200 -396.59007 -396.59007 0.50023755 -13.624396 -7.1530147 22.278123 -396.59007 0 1319300 -396.59008 -396.59008 -1.2650527 -0.75088603 0.00056898425 -3.0448412 -396.59008 0 1319400 -396.59008 -396.59008 -0.69184273 -0.62556699 -0.92560736 -0.52435384 -396.59008 0 1319500 -396.59008 -396.59008 0.067415927 0.041631947 0.051884688 0.10873115 -396.59008 0 1319600 -396.59008 -396.59008 0.0013496235 0.00092113881 0.00078161317 0.0023461185 -396.59008 0 1319700 -396.59008 -396.59008 7.0551837e-05 0.00017016268 -9.4732539e-05 0.00013622537 -396.59008 0 1319800 -396.59008 -396.59008 -2.1324197e-06 4.3830299e-06 -5.2085337e-06 -5.5717552e-06 -396.59008 0 1319900 -396.59008 -396.59008 5.0675649e-08 6.3689078e-08 3.8483718e-08 4.9854152e-08 -396.59008 0 1319987 -396.59008 -396.59008 -1.0507065e-08 -1.1533419e-08 -9.1859458e-09 -1.0801831e-08 -396.59008 0 Loop time of 0.880602 on 1 procs for 812 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 = -396.589996209 -396.590075655 -396.590075655 Force two-norm initial, final = 0.270516 1.60269e-11 Force max component initial, final = 0.207601 1.00736e-11 Final line search alpha, max atom move = 1 1.00736e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75833 | 0.75833 | 0.75833 | 0.0 | 86.11 Neigh | 0.0075953 | 0.0075953 | 0.0075953 | 0.0 | 0.86 Comm | 0.03134 | 0.03134 | 0.03134 | 0.0 | 3.56 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.10 Other | | 0.08227 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1319987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319987 -396.52729 -396.52729 19.026634 -323.50365 166.29474 214.28881 -396.52729 0 1320000 -396.52744 -396.52744 -5.7988262 -5.2936902 -8.3642138 -3.7385747 -396.52744 0 1320100 -396.52747 -396.52747 -0.83545265 -3.2794883 0.28693361 0.48619674 -396.52747 0 1320200 -396.52747 -396.52747 -0.10175559 -0.49141489 0.025176066 0.16097204 -396.52747 0 1320300 -396.52747 -396.52747 -0.16397613 -0.37655955 -0.049975822 -0.065393036 -396.52747 0 1320400 -396.52747 -396.52747 0.0067787177 0.0069204195 0.0075804522 0.0058352815 -396.52747 0 1320500 -396.52747 -396.52747 4.6609141e-08 3.5117967e-08 8.7895047e-08 1.6814409e-08 -396.52747 0 1320539 -396.52747 -396.52747 2.1171365e-09 1.1349486e-08 1.0360081e-08 -1.5358157e-08 -396.52747 0 Loop time of 0.636119 on 1 procs for 552 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 = -396.527286868 -396.527472212 -396.527472212 Force two-norm initial, final = 0.370432 3.14449e-11 Force max component initial, final = 0.282503 1.34104e-11 Final line search alpha, max atom move = 1 1.34104e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53235 | 0.53235 | 0.53235 | 0.0 | 83.69 Neigh | 0.021794 | 0.021794 | 0.021794 | 0.0 | 3.43 Comm | 0.031406 | 0.031406 | 0.031406 | 0.0 | 4.94 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.09 Other | | 0.04991 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1320539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320539 -396.44372 -396.44372 59.694158 -367.00914 160.84274 385.24888 -396.44372 0 1320600 -396.44436 -396.44436 -4.6444757 -9.3522675 -3.8467095 -0.7344502 -396.44436 0 1320700 -396.44437 -396.44437 -3.3132654 -1.4945242 -8.4322754 -0.012996645 -396.44437 0 1320800 -396.44438 -396.44438 -1.2000311 -0.43642911 -2.1143194 -1.0493449 -396.44438 0 1320900 -396.44438 -396.44438 -2.730774 -7.7079509 -5.363552 4.8791809 -396.44438 0 1321000 -396.44438 -396.44438 0.0806666 0.30942963 -0.52301845 0.45558862 -396.44438 0 1321100 -396.44438 -396.44438 0.010671944 0.21874763 -0.073646385 -0.11308541 -396.44438 0 1321200 -396.44438 -396.44438 0.0057987722 -0.11681171 0.13144877 0.0027592557 -396.44438 0 1321300 -396.44438 -396.44438 0.028813663 0.016158252 0.040048383 0.030234353 -396.44438 0 1321400 -396.44438 -396.44438 5.1696439e-06 5.1368015e-06 5.356902e-06 5.0152283e-06 -396.44438 0 1321500 -396.44438 -396.44438 -3.6707836e-10 -3.7663568e-09 6.8819516e-09 -4.2168299e-09 -396.44438 0 1321532 -396.44438 -396.44438 -7.4479138e-09 -1.2273704e-08 1.6264234e-08 -2.6334272e-08 -396.44438 0 Loop time of 1.49622 on 1 procs for 993 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.443718397 -396.444376729 -396.444376729 Force two-norm initial, final = 0.492422 2.93464e-11 Force max component initial, final = 0.336429 2.29939e-11 Final line search alpha, max atom move = 1 2.29939e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.242 | 1.242 | 1.242 | 0.0 | 83.01 Neigh | 0.024981 | 0.024981 | 0.024981 | 0.0 | 1.67 Comm | 0.032266 | 0.032266 | 0.032266 | 0.0 | 2.16 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.08 Other | | 0.1955 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321532 -396.50765 -396.50765 -99.009326 -62.976224 219.39718 -453.44894 -396.50765 0 1321600 -396.50847 -396.50847 -26.097881 -11.859218 -7.2988418 -59.135585 -396.50847 0 1321700 -396.50852 -396.50852 1.7704447 1.9845317 3.4794404 -0.15263798 -396.50852 0 1321800 -396.50852 -396.50852 0.0054974001 2.025034 -1.2202318 -0.78830995 -396.50852 0 1321900 -396.50852 -396.50852 0.32495333 0.21590566 0.35201807 0.40693627 -396.50852 0 1322000 -396.50852 -396.50852 -0.0036174802 -0.0037773955 0.0028509935 -0.0099260387 -396.50852 0 1322100 -396.50852 -396.50852 -3.3167555e-05 -0.00015443871 0.00020229464 -0.0001473586 -396.50852 0 1322114 -396.50852 -396.50852 -9.1632947e-05 -0.00012740378 -3.4349857e-05 -0.0001131452 -396.50852 0 Loop time of 0.93038 on 1 procs for 582 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 = -396.507648318 -396.508518746 -396.508518746 Force two-norm initial, final = 0.45438 1.58334e-07 Force max component initial, final = 0.396009 1.11259e-07 Final line search alpha, max atom move = 1 1.11259e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80408 | 0.80408 | 0.80408 | 0.0 | 86.42 Neigh | 0.038113 | 0.038113 | 0.038113 | 0.0 | 4.10 Comm | 0.021647 | 0.021647 | 0.021647 | 0.0 | 2.33 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.08 Other | | 0.06566 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322114 -396.42039 -396.42039 73.815327 -399.93901 112.88543 508.49956 -396.42039 0 1322200 -396.42161 -396.42161 2.6236589 3.7536413 6.385837 -2.2685016 -396.42161 0 1322300 -396.42161 -396.42161 1.0168655 1.6132875 0.076299655 1.3610093 -396.42161 0 1322400 -396.42161 -396.42161 0.27627699 -0.25141994 0.94617388 0.13407703 -396.42161 0 1322500 -396.42161 -396.42161 0.024177849 0.013621806 0.021919896 0.036991844 -396.42161 0 1322600 -396.42161 -396.42161 0.0010706624 0.00044748822 0.013866724 -0.011102225 -396.42161 0 1322700 -396.42161 -396.42161 3.0402835e-05 -0.00010536 8.1979729e-05 0.00011458878 -396.42161 0 1322800 -396.42161 -396.42161 9.1820131e-07 -1.7095747e-06 6.9469259e-06 -2.4827472e-06 -396.42161 0 1322896 -396.42161 -396.42161 -1.1949433e-08 -2.9739135e-08 -1.4035088e-08 7.9259246e-09 -396.42161 0 Loop time of 1.03498 on 1 procs for 782 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.420392903 -396.421611386 -396.421611386 Force two-norm initial, final = 0.584855 2.98184e-11 Force max component initial, final = 0.444048 2.59795e-11 Final line search alpha, max atom move = 1 2.59795e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84363 | 0.84363 | 0.84363 | 0.0 | 81.51 Neigh | 0.03259 | 0.03259 | 0.03259 | 0.0 | 3.15 Comm | 0.026885 | 0.026885 | 0.026885 | 0.0 | 2.60 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.09 Other | | 0.1308 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322896 -396.33081 -396.33081 95.961585 -371.31709 57.43013 601.77171 -396.33081 0 1322900 -396.33195 -396.33195 -569.58141 -264.72793 -797.83795 -646.17834 -396.33195 0 1323000 -396.33261 -396.33261 6.2947628 11.438708 0.57089002 6.8746908 -396.33261 0 1323100 -396.33261 -396.33261 -0.28305741 -1.8457171 1.6316503 -0.63510543 -396.33261 0 1323200 -396.33261 -396.33261 0.83147933 1.1211656 -0.28188539 1.6551578 -396.33261 0 1323300 -396.33261 -396.33261 0.13644741 0.67113857 -0.45496073 0.1931644 -396.33261 0 1323400 -396.33261 -396.33261 -0.0049798523 -0.020874673 -0.0027074478 0.0086425639 -396.33261 0 1323500 -396.33261 -396.33261 -0.0020954532 -0.0012881339 0.00050509859 -0.0055033241 -396.33261 0 1323600 -396.33261 -396.33261 -0.00012356845 -0.049562978 0.0013788289 0.047813443 -396.33261 0 1323700 -396.33261 -396.33261 -1.8722597e-06 -2.2709862e-06 -2.1421107e-06 -1.2036821e-06 -396.33261 0 1323800 -396.33261 -396.33261 1.3073503e-08 -5.8480942e-09 6.90239e-08 -2.3955297e-08 -396.33261 0 1323859 -396.33261 -396.33261 -2.8857155e-09 -3.1633777e-09 -6.802578e-09 1.3088092e-09 -396.33261 0 Loop time of 1.24399 on 1 procs for 963 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 = -396.330809517 -396.332614348 -396.332614348 Force two-norm initial, final = 0.636278 9.08336e-12 Force max component initial, final = 0.525541 5.94116e-12 Final line search alpha, max atom move = 1 5.94116e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0447 | 1.0447 | 1.0447 | 0.0 | 83.98 Neigh | 0.041391 | 0.041391 | 0.041391 | 0.0 | 3.33 Comm | 0.033713 | 0.033713 | 0.033713 | 0.0 | 2.71 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.09 Other | | 0.1228 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323859 -396.24698 -396.24698 92.689682 -289.90011 35.087356 532.8818 -396.24698 0 1323900 -396.2484 -396.2484 21.741323 53.45232 15.400821 -3.6291725 -396.2484 0 1324000 -396.24846 -396.24846 0.024552226 0.015090854 -0.19962854 0.25819436 -396.24846 0 1324100 -396.24846 -396.24846 0.3076696 -0.13953587 0.62141993 0.44112475 -396.24846 0 1324200 -396.24846 -396.24846 0.0022701088 0.0019344061 0.0021970592 0.0026788612 -396.24846 0 1324300 -396.24846 -396.24846 -9.7421355e-09 2.4703394e-07 -1.150121e-07 -1.6124824e-07 -396.24846 0 1324400 -396.24846 -396.24846 2.7910612e-09 -1.5413669e-08 2.2183909e-08 1.6029438e-09 -396.24846 0 1324475 -396.24846 -396.24846 -1.7391983e-10 -2.5769717e-09 3.8790521e-10 1.667307e-09 -396.24846 0 Loop time of 0.944679 on 1 procs for 616 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 = -396.246981552 -396.248464274 -396.248464274 Force two-norm initial, final = 0.547447 3.343e-12 Force max component initial, final = 0.465427 2.2514e-12 Final line search alpha, max atom move = 1 2.2514e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77008 | 0.77008 | 0.77008 | 0.0 | 81.52 Neigh | 0.032465 | 0.032465 | 0.032465 | 0.0 | 3.44 Comm | 0.04132 | 0.04132 | 0.04132 | 0.0 | 4.37 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.08 Other | | 0.09992 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 61 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 : 1324475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324475 -396.17355 -396.17355 89.710632 -207.22214 34.714449 441.63959 -396.17355 0 1324500 -396.17454 -396.17454 14.270368 -9.4198087 34.218917 18.011996 -396.17454 0 1324600 -396.17462 -396.17462 0.82849674 0.90665916 0.81783796 0.76099311 -396.17462 0 1324700 -396.17462 -396.17462 -0.074240947 0.033006355 0.38222789 -0.63795708 -396.17462 0 1324800 -396.17462 -396.17462 0.069797581 0.20699627 0.20043157 -0.19803509 -396.17462 0 1324900 -396.17462 -396.17462 -0.031931401 -0.048577296 -0.018104911 -0.029111996 -396.17462 0 1325000 -396.17462 -396.17462 0.0017399622 0.0024309804 0.0012975716 0.0014913345 -396.17462 0 1325100 -396.17462 -396.17462 -8.1495096e-05 -1.1833278e-05 -9.1634587e-05 -0.00014101742 -396.17462 0 1325200 -396.17462 -396.17462 2.9952307e-08 7.1377579e-09 -2.8359611e-08 1.1107877e-07 -396.17462 0 1325300 -396.17462 -396.17462 -2.6023959e-10 7.707422e-09 -6.9001889e-09 -1.5879519e-09 -396.17462 0 1325347 -396.17462 -396.17462 8.5080488e-09 1.4422642e-08 2.177369e-09 8.9241356e-09 -396.17462 0 Loop time of 1.34396 on 1 procs for 872 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.173551843 -396.174620008 -396.174620008 Force two-norm initial, final = 0.442535 1.55901e-11 Force max component initial, final = 0.385774 1.2601e-11 Final line search alpha, max atom move = 1 1.2601e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1457 | 1.1457 | 1.1457 | 0.0 | 85.25 Neigh | 0.044331 | 0.044331 | 0.044331 | 0.0 | 3.30 Comm | 0.036911 | 0.036911 | 0.036911 | 0.0 | 2.75 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.07 Other | | 0.116 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325347 -396.11394 -396.11394 35.263074 -248.07317 35.023237 318.83916 -396.11394 0 1325400 -396.1145 -396.1145 -2.6346436 -10.837014 4.579938 -1.6468544 -396.1145 0 1325500 -396.11452 -396.11452 0.34590425 0.33841317 0.12143818 0.57786139 -396.11452 0 1325600 -396.11452 -396.11452 -0.0005207102 0.019795166 0.012448709 -0.033806005 -396.11452 0 1325700 -396.11452 -396.11452 -2.9137353e-05 0.0012223619 -0.00019485588 -0.0011149181 -396.11452 0 1325800 -396.11452 -396.11452 -2.3122509e-07 3.2922429e-08 -8.663993e-07 1.3980159e-07 -396.11452 0 1325828 -396.11452 -396.11452 -1.1113862e-07 -1.336139e-09 -3.4763371e-07 1.5553977e-08 -396.11452 0 Loop time of 0.683873 on 1 procs for 481 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 = -396.113943514 -396.114518024 -396.114518024 Force two-norm initial, final = 0.363971 3.0676e-10 Force max component initial, final = 0.278535 3.03695e-10 Final line search alpha, max atom move = 1 3.03695e-10 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58268 | 0.58268 | 0.58268 | 0.0 | 85.20 Neigh | 0.017674 | 0.017674 | 0.017674 | 0.0 | 2.58 Comm | 0.013721 | 0.013721 | 0.013721 | 0.0 | 2.01 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.07 Other | | 0.06925 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325828 -396.06918 -396.06918 -19.00761 -286.46651 28.438594 201.00509 -396.06918 0 1325900 -396.06941 -396.06941 -0.48122855 -0.27896688 -2.0195192 0.8548004 -396.06941 0 1326000 -396.06941 -396.06941 -0.0032079396 0.020828043 -0.081147676 0.050695814 -396.06941 0 1326087 -396.06941 -396.06941 0.0027023032 0.0045741072 -0.0017172364 0.0052500388 -396.06941 0 Loop time of 0.427031 on 1 procs for 259 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.069183375 -396.069412669 -396.069412669 Force two-norm initial, final = 0.310726 8.68356e-06 Force max component initial, final = 0.250267 4.5861e-06 Final line search alpha, max atom move = 1 4.5861e-06 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35309 | 0.35309 | 0.35309 | 0.0 | 82.68 Neigh | 0.01296 | 0.01296 | 0.01296 | 0.0 | 3.04 Comm | 0.029971 | 0.029971 | 0.029971 | 0.0 | 7.02 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.08 Other | | 0.0306 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1326087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326087 -396.04148 -396.04148 -17.19462 -187.00781 15.213353 120.2106 -396.04148 0 1326100 -396.04154 -396.04154 0.44506731 3.1400872 1.0401963 -2.8450816 -396.04154 0 1326200 -396.04155 -396.04155 -0.17047062 0.048863287 -0.0042513185 -0.55602382 -396.04155 0 1326300 -396.04155 -396.04155 -0.013270551 0.040002047 -0.18965636 0.10984266 -396.04155 0 1326400 -396.04155 -396.04155 0.0044287696 0.024943248 -0.051786529 0.040129591 -396.04155 0 1326500 -396.04155 -396.04155 6.2105059e-06 -2.3674639e-05 4.9480888e-05 -7.1747307e-06 -396.04155 0 1326600 -396.04155 -396.04155 6.8627646e-08 3.0293072e-08 9.3109063e-08 8.2480802e-08 -396.04155 0 1326699 -396.04155 -396.04155 -1.1010349e-08 6.8789786e-09 -3.6607363e-09 -3.6249288e-08 -396.04155 0 Loop time of 0.882792 on 1 procs for 612 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.041484856 -396.04155449 -396.04155449 Force two-norm initial, final = 0.196234 3.31608e-11 Force max component initial, final = 0.163377 3.16664e-11 Final line search alpha, max atom move = 1 3.16664e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76383 | 0.76383 | 0.76383 | 0.0 | 86.52 Neigh | 0.0046101 | 0.0046101 | 0.0046101 | 0.0 | 0.52 Comm | 0.01929 | 0.01929 | 0.01929 | 0.0 | 2.19 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.08 Other | | 0.09419 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1326699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326699 -396.03332 -396.03332 5.7212381 -29.127483 -3.8132783 50.104475 -396.03332 0 1326700 -396.03333 -396.03333 -9.2675031 -11.447453 -5.9517402 -10.403316 -396.03333 0 1326800 -396.03333 -396.03333 -0.3197727 0.12582003 -0.87755476 -0.20758338 -396.03333 0 1326900 -396.03333 -396.03333 -0.97665073 -0.28761288 -1.0298947 -1.6124446 -396.03333 0 1327000 -396.03333 -396.03333 -0.27564717 -0.058959734 -0.13632255 -0.63165921 -396.03333 0 1327100 -396.03333 -396.03333 -0.0061938 -0.02093365 0.044861632 -0.042509382 -396.03333 0 1327200 -396.03333 -396.03333 0.00055496035 -0.0032862314 0.00096213482 0.0039889777 -396.03333 0 1327300 -396.03333 -396.03333 4.9177517e-06 -2.2739872e-05 7.0439133e-05 -3.2946006e-05 -396.03333 0 1327400 -396.03333 -396.03333 3.2197342e-07 -5.1194134e-06 9.4915611e-07 5.1361775e-06 -396.03333 0 1327500 -396.03333 -396.03333 1.1523937e-08 2.8169212e-08 -1.1338522e-09 7.53645e-09 -396.03333 0 1327533 -396.03333 -396.03333 -1.7636192e-09 6.0804628e-09 -3.700327e-09 -7.6709933e-09 -396.03333 0 Loop time of 1.30004 on 1 procs for 834 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 = -396.033324786 -396.033332256 -396.033332256 Force two-norm initial, final = 0.051308 1.05839e-11 Force max component initial, final = 0.0437732 6.70153e-12 Final line search alpha, max atom move = 1 6.70153e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1318 | 1.1318 | 1.1318 | 0.0 | 87.06 Neigh | 0.0034597 | 0.0034597 | 0.0034597 | 0.0 | 0.27 Comm | 0.026561 | 0.026561 | 0.026561 | 0.0 | 2.04 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.07 Other | | 0.137 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327533 -396.04565 -396.04565 24.902027 125.48874 -21.364409 -29.418246 -396.04565 0 1327600 -396.04569 -396.04569 0.96655614 0.99489555 -0.28171045 2.1864833 -396.04569 0 1327700 -396.04569 -396.04569 -0.23619667 -0.19692983 -0.35682699 -0.15483318 -396.04569 0 1327800 -396.04569 -396.04569 -0.0080802207 -0.011699325 -0.0002208804 -0.012320457 -396.04569 0 1327900 -396.04569 -396.04569 -0.017940193 -0.033618585 -0.0015109865 -0.018691007 -396.04569 0 1328000 -396.04569 -396.04569 1.3835997e-08 -2.5978109e-07 3.2686543e-07 -2.557635e-08 -396.04569 0 1328089 -396.04569 -396.04569 1.5364129e-08 3.8776889e-08 5.3046603e-08 -4.5731104e-08 -396.04569 0 Loop time of 0.744912 on 1 procs for 556 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.045646895 -396.045686172 -396.045686172 Force two-norm initial, final = 0.116576 7.07164e-11 Force max component initial, final = 0.109632 4.63456e-11 Final line search alpha, max atom move = 1 4.63456e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65814 | 0.65814 | 0.65814 | 0.0 | 88.35 Neigh | 0.004411 | 0.004411 | 0.004411 | 0.0 | 0.59 Comm | 0.016135 | 0.016135 | 0.016135 | 0.0 | 2.17 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.08 Other | | 0.06553 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328089 -396.07789 -396.07789 12.6312 208.59033 -32.111194 -138.58554 -396.07789 0 1328100 -396.07808 -396.07808 -5.2439033 -12.556579 -10.511223 7.3360922 -396.07808 0 1328200 -396.07811 -396.07811 0.92418206 -0.13089956 1.0245696 1.8788762 -396.07811 0 1328300 -396.07811 -396.07811 0.0054685051 0.027298684 -0.0019794221 -0.0089137467 -396.07811 0 1328400 -396.07811 -396.07811 9.3695511e-05 -0.00047734391 0.0009676295 -0.00020919906 -396.07811 0 1328500 -396.07811 -396.07811 -7.099771e-07 -1.0266244e-05 5.3483553e-06 2.787957e-06 -396.07811 0 1328600 -396.07811 -396.07811 -1.3147121e-08 -3.0149921e-08 8.7237104e-10 -1.0163814e-08 -396.07811 0 1328616 -396.07811 -396.07811 -1.0278421e-08 -4.697033e-09 -1.9683596e-08 -6.4546332e-09 -396.07811 0 Loop time of 0.58192 on 1 procs for 527 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.07789273 -396.078112714 -396.078112714 Force two-norm initial, final = 0.226437 2.09989e-11 Force max component initial, final = 0.182234 1.71967e-11 Final line search alpha, max atom move = 1 1.71967e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50183 | 0.50183 | 0.50183 | 0.0 | 86.24 Neigh | 0.012927 | 0.012927 | 0.012927 | 0.0 | 2.22 Comm | 0.01585 | 0.01585 | 0.01585 | 0.0 | 2.72 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.09 Other | | 0.05066 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328616 -396.12959 -396.12959 -55.731072 162.23662 -37.247424 -292.18241 -396.12959 0 1328700 -396.13028 -396.13028 -5.8064385 -10.428125 -0.075400404 -6.9157901 -396.13028 0 1328800 -396.13029 -396.13029 2.410176 3.4802256 0.045085632 3.7052167 -396.13029 0 1328900 -396.13029 -396.13029 1.6520655 -0.078962907 1.2487117 3.7864478 -396.13029 0 1329000 -396.13029 -396.13029 -0.17130373 -0.16363967 -0.15964542 -0.1906261 -396.13029 0 1329100 -396.13029 -396.13029 -0.00015510917 3.2297476e-05 -0.00015175906 -0.00034586592 -396.13029 0 1329200 -396.13029 -396.13029 -5.0889053e-07 -5.5651217e-05 6.6314551e-05 -1.2190005e-05 -396.13029 0 1329300 -396.13029 -396.13029 1.2043861e-08 1.0544419e-07 -2.2883374e-08 -4.6429235e-08 -396.13029 0 1329400 -396.13029 -396.13029 1.7678513e-09 1.5739749e-08 1.1425101e-08 -2.1861296e-08 -396.13029 0 1329465 -396.13029 -396.13029 -2.5717925e-10 -2.1996504e-09 -1.7692101e-09 3.1973228e-09 -396.13029 0 Loop time of 1.17523 on 1 procs for 849 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.129587399 -396.130290595 -396.130290595 Force two-norm initial, final = 0.306568 4.16553e-12 Force max component initial, final = 0.255257 2.79346e-12 Final line search alpha, max atom move = 1 2.79346e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0142 | 1.0142 | 1.0142 | 0.0 | 86.30 Neigh | 0.017869 | 0.017869 | 0.017869 | 0.0 | 1.52 Comm | 0.024946 | 0.024946 | 0.024946 | 0.0 | 2.12 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.08 Other | | 0.1172 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1329465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329465 -396.20026 -396.20026 -94.616065 176.00854 -36.902532 -422.9542 -396.20026 0 1329500 -396.20146 -396.20146 14.189515 2.6668741 16.753583 23.148089 -396.20146 0 1329600 -396.20155 -396.20155 7.9163759 10.45636 10.575468 2.7173 -396.20155 0 1329700 -396.20156 -396.20156 2.6813411 1.7517813 2.57524 3.7170021 -396.20156 0 1329800 -396.20156 -396.20156 2.9867961 0.92339269 4.9254058 3.11159 -396.20156 0 1329900 -396.20156 -396.20156 0.002880904 -0.0016449318 0.012914585 -0.0026269411 -396.20156 0 1329918 -396.20156 -396.20156 -0.016634929 -0.00062794931 -0.027330993 -0.021945844 -396.20156 0 Loop time of 0.960136 on 1 procs for 453 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 = -396.200262977 -396.201563039 -396.201563039 Force two-norm initial, final = 0.41812 4.17839e-05 Force max component initial, final = 0.36946 2.38703e-05 Final line search alpha, max atom move = 1 2.38703e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81363 | 0.81363 | 0.81363 | 0.0 | 84.74 Neigh | 0.063847 | 0.063847 | 0.063847 | 0.0 | 6.65 Comm | 0.029869 | 0.029869 | 0.029869 | 0.0 | 3.11 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.05 Other | | 0.05221 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329918 -396.2859 -396.2859 -74.56856 305.93359 -40.232307 -489.40697 -396.2859 0 1330000 -396.28754 -396.28754 8.3371335 8.5397717 5.7318924 10.739737 -396.28754 0 1330100 -396.28755 -396.28755 -3.1011432 0.10755742 -0.80581986 -8.6051671 -396.28755 0 1330200 -396.28755 -396.28755 -0.5894897 -1.9197079 0.22522424 -0.073985458 -396.28755 0 1330300 -396.28755 -396.28755 0.19827506 -0.25325713 0.14800037 0.70008193 -396.28755 0 1330400 -396.28755 -396.28755 5.1089324e-05 -0.0029120032 0.0031593059 -9.4034767e-05 -396.28755 0 1330500 -396.28755 -396.28755 1.8834699e-07 3.2657467e-07 2.7026874e-08 2.1143944e-07 -396.28755 0 1330518 -396.28755 -396.28755 1.2444991e-06 1.3366745e-06 1.0352838e-06 1.361539e-06 -396.28755 0 Loop time of 0.815213 on 1 procs for 600 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.285899214 -396.287554859 -396.287554859 Force two-norm initial, final = 0.522122 2.12269e-09 Force max component initial, final = 0.427436 1.18933e-09 Final line search alpha, max atom move = 1 1.18933e-09 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68658 | 0.68658 | 0.68658 | 0.0 | 84.22 Neigh | 0.041973 | 0.041973 | 0.041973 | 0.0 | 5.15 Comm | 0.017536 | 0.017536 | 0.017536 | 0.0 | 2.15 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.07 Other | | 0.0684 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330518 -396.37961 -396.37961 -55.850232 407.1143 -69.762632 -504.90237 -396.37961 0 1330600 -396.38131 -396.38131 4.0559706 2.4866971 4.8725732 4.8086416 -396.38131 0 1330700 -396.38132 -396.38132 0.82092538 1.0165346 0.52604988 0.92019161 -396.38132 0 1330800 -396.38132 -396.38132 -0.046935721 0.076705362 0.040540132 -0.25805266 -396.38132 0 1330900 -396.38132 -396.38132 1.0399172 1.3976888 1.3261928 0.39587007 -396.38132 0 1331000 -396.38132 -396.38132 -0.0093412757 0.037285806 -0.0047163491 -0.060593284 -396.38132 0 1331041 -396.38132 -396.38132 0.0059460396 0.054538103 0.0076853782 -0.044385363 -396.38132 0 Loop time of 0.794517 on 1 procs for 523 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.379611827 -396.381316543 -396.381316543 Force two-norm initial, final = 0.585748 7.62422e-05 Force max component initial, final = 0.440901 4.76049e-05 Final line search alpha, max atom move = 1 4.76049e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63815 | 0.63815 | 0.63815 | 0.0 | 80.32 Neigh | 0.022885 | 0.022885 | 0.022885 | 0.0 | 2.88 Comm | 0.055828 | 0.055828 | 0.055828 | 0.0 | 7.03 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.06 Other | | 0.07703 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 55 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 : 1331041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331041 -396.472 -396.472 3.5682517 465.16402 -127.67804 -326.78122 -396.472 0 1331100 -396.47273 -396.47273 -5.8883061 18.652474 4.4815359 -40.798928 -396.47273 0 1331200 -396.47275 -396.47275 0.19057454 3.4559794 -2.3147762 -0.56947958 -396.47275 0 1331300 -396.47275 -396.47275 -0.53638106 -2.5792889 0.77554532 0.19460039 -396.47275 0 1331400 -396.47275 -396.47275 0.002058486 0.012153861 -0.010269126 0.0042907221 -396.47275 0 1331500 -396.47275 -396.47275 -0.00027634257 -0.00065884463 -0.00089970265 0.00072951958 -396.47275 0 1331600 -396.47275 -396.47275 1.0182915e-05 2.5800928e-05 1.2106595e-05 -7.3587791e-06 -396.47275 0 1331700 -396.47275 -396.47275 -2.3724493e-07 -3.0492591e-07 -2.6566702e-07 -1.4114186e-07 -396.47275 0 1331726 -396.47275 -396.47275 1.3598953e-09 5.5901683e-07 1.2797864e-07 -6.8291579e-07 -396.47275 0 Loop time of 1.15992 on 1 procs for 685 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 = -396.472004061 -396.472748547 -396.472748547 Force two-norm initial, final = 0.517067 8.15162e-10 Force max component initial, final = 0.406149 5.96378e-10 Final line search alpha, max atom move = 1 5.96378e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0435 | 1.0435 | 1.0435 | 0.0 | 89.96 Neigh | 0.024037 | 0.024037 | 0.024037 | 0.0 | 2.07 Comm | 0.01975 | 0.01975 | 0.01975 | 0.0 | 1.70 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.06 Other | | 0.07184 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 52 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 : 1331726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331726 -396.54855 -396.54855 71.683872 480.46127 -172.02742 -93.382233 -396.54855 0 1331800 -396.54869 -396.54869 -1.497657 -0.33913883 -0.97183466 -3.1819976 -396.54869 0 1331900 -396.54869 -396.54869 -0.7663753 0.012785405 -0.8582764 -1.4536349 -396.54869 0 1332000 -396.54869 -396.54869 -0.20843474 -0.21796476 -0.14872943 -0.25861003 -396.54869 0 1332100 -396.54869 -396.54869 0.41106529 -0.25747903 0.34333431 1.1473406 -396.54869 0 1332200 -396.54869 -396.54869 -0.00017161012 0.00018012576 0.00027889265 -0.00097384878 -396.54869 0 1332243 -396.54869 -396.54869 0.0025763854 0.0030130857 0.0021302194 0.0025858512 -396.54869 0 Loop time of 0.945155 on 1 procs for 517 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.548550088 -396.548694678 -396.548694678 Force two-norm initial, final = 0.453833 3.94378e-06 Force max component initial, final = 0.419493 2.62999e-06 Final line search alpha, max atom move = 1 2.62999e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80705 | 0.80705 | 0.80705 | 0.0 | 85.39 Neigh | 0.02775 | 0.02775 | 0.02775 | 0.0 | 2.94 Comm | 0.028461 | 0.028461 | 0.028461 | 0.0 | 3.01 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.06 Other | | 0.08123 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1332243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332243 -396.60218 -396.60218 68.020853 402.42231 -178.28241 -20.077337 -396.60218 0 1332300 -396.60224 -396.60224 1.7814693 0.758495 2.4456127 2.1403 -396.60224 0 1332400 -396.60224 -396.60224 0.029880885 0.009803916 0.070953216 0.0088855236 -396.60224 0 1332500 -396.60224 -396.60224 0.030264798 0.062298092 0.016736294 0.011760009 -396.60224 0 1332600 -396.60224 -396.60224 6.8625885e-05 0.009034087 -0.0087039947 -0.0001242147 -396.60224 0 1332700 -396.60224 -396.60224 -3.8270696e-07 -3.9946247e-07 -3.5387989e-07 -3.9477851e-07 -396.60224 0 1332768 -396.60224 -396.60224 -8.1213115e-09 3.8588164e-09 -1.8511971e-08 -9.7107796e-09 -396.60224 0 Loop time of 0.866753 on 1 procs for 525 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 = -396.602175785 -396.602240858 -396.602240858 Force two-norm initial, final = 0.384729 2.38826e-11 Force max component initial, final = 0.351372 1.61674e-11 Final line search alpha, max atom move = 1 1.61674e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74642 | 0.74642 | 0.74642 | 0.0 | 86.12 Neigh | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 0.15 Comm | 0.028479 | 0.028479 | 0.028479 | 0.0 | 3.29 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.06 Other | | 0.0899 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1332768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332768 -396.63303 -396.63303 37.809205 290.55658 -153.69985 -23.429117 -396.63303 0 1332800 -396.63307 -396.63307 0.36305956 1.502409 -1.0878113 0.67458103 -396.63307 0 1332900 -396.63307 -396.63307 0.067204489 0.082272945 0.043412331 0.075928193 -396.63307 0 1333000 -396.63307 -396.63307 0.0017526311 -0.0010817872 5.3931206e-05 0.0062857491 -396.63307 0 1333074 -396.63307 -396.63307 1.516583e-06 -5.3700906e-05 3.7807548e-05 2.0443107e-05 -396.63307 0 Loop time of 0.432937 on 1 procs for 306 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 = -396.633029287 -396.633067432 -396.633067432 Force two-norm initial, final = 0.287757 6.11461e-08 Force max component initial, final = 0.253708 4.6882e-08 Final line search alpha, max atom move = 1 4.6882e-08 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37873 | 0.37873 | 0.37873 | 0.0 | 87.48 Neigh | 0.0021861 | 0.0021861 | 0.0021861 | 0.0 | 0.50 Comm | 0.0084076 | 0.0084076 | 0.0084076 | 0.0 | 1.94 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.07 Other | | 0.04324 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 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 : 1333074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333074 -396.64322 -396.64322 18.537733 173.18481 -109.84178 -7.7298296 -396.64322 0 1333100 -396.64323 -396.64323 0.44577484 -3.0501542 0.077602613 4.3098761 -396.64323 0 1333200 -396.64323 -396.64323 0.16888586 -0.014309533 -0.0632106 0.58417772 -396.64323 0 1333300 -396.64323 -396.64323 0.2405986 0.047594799 0.63745523 0.036745773 -396.64323 0 1333400 -396.64323 -396.64323 0.098219579 0.17413661 0.095900371 0.024621759 -396.64323 0 1333500 -396.64323 -396.64323 0.0050768789 0.0032513663 0.0019284227 0.010050848 -396.64323 0 1333600 -396.64323 -396.64323 -1.4248596e-05 -1.1866584e-05 -1.2899669e-05 -1.7979536e-05 -396.64323 0 1333688 -396.64323 -396.64323 9.4969107e-06 7.79664e-06 1.1838784e-05 8.8553079e-06 -396.64323 0 Loop time of 0.730782 on 1 procs for 614 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.643217119 -396.643233315 -396.643233315 Force two-norm initial, final = 0.179255 1.4606e-08 Force max component initial, final = 0.151225 1.03388e-08 Final line search alpha, max atom move = 1 1.03388e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62078 | 0.62078 | 0.62078 | 0.0 | 84.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01847 | 0.01847 | 0.01847 | 0.0 | 2.53 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.09 Other | | 0.09071 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333688 -396.63414 -396.63414 21.260199 59.906774 -56.767293 60.641116 -396.63414 0 1333700 -396.63416 -396.63416 6.455709 7.5550241 3.6489421 8.1631607 -396.63416 0 1333800 -396.63417 -396.63417 -4.2650618 -7.0005994 -5.0888435 -0.70574247 -396.63417 0 1333900 -396.63417 -396.63417 -0.025217401 -0.15345609 -0.042282664 0.12008655 -396.63417 0 1334000 -396.63417 -396.63417 -6.9091092e-05 -6.5530132e-05 -4.6309636e-05 -9.5433509e-05 -396.63417 0 1334100 -396.63417 -396.63417 -5.724951e-07 -6.1498234e-07 -7.4510841e-07 -3.5739454e-07 -396.63417 0 1334200 -396.63417 -396.63417 -3.2799496e-08 -5.4078875e-08 -4.8422237e-08 4.1026237e-09 -396.63417 0 1334253 -396.63417 -396.63417 -1.7118078e-09 -1.911915e-09 -3.6267002e-09 4.0319168e-10 -396.63417 0 Loop time of 0.681563 on 1 procs for 565 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 = -396.634139598 -396.634169115 -396.634169115 Force two-norm initial, final = 0.0908508 4.13189e-12 Force max component initial, final = 0.0529525 3.16711e-12 Final line search alpha, max atom move = 1 3.16711e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59975 | 0.59975 | 0.59975 | 0.0 | 88.00 Neigh | 0.0067334 | 0.0067334 | 0.0067334 | 0.0 | 0.99 Comm | 0.017147 | 0.017147 | 0.017147 | 0.0 | 2.52 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.09 Other | | 0.05715 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334253 -396.60573 -396.60573 24.003297 -58.008092 -5.1539439 135.17193 -396.60573 0 1334300 -396.60581 -396.60581 -14.132167 -13.460967 -12.972847 -15.962686 -396.60581 0 1334400 -396.60582 -396.60582 -2.5551884 -1.3377015 -1.8098431 -4.5180207 -396.60582 0 1334500 -396.60582 -396.60582 -0.34591461 -0.55169237 -0.19843596 -0.28761549 -396.60582 0 1334600 -396.60582 -396.60582 0.3177827 0.41795385 0.13056776 0.40482648 -396.60582 0 1334700 -396.60582 -396.60582 -0.00028984162 -0.00040754368 -0.00025303569 -0.00020894548 -396.60582 0 1334800 -396.60582 -396.60582 -5.4273709e-06 -7.2828396e-06 -4.1074398e-06 -4.8918335e-06 -396.60582 0 1334893 -396.60582 -396.60582 1.509454e-07 1.5152212e-07 9.1491453e-08 2.0982263e-07 -396.60582 0 Loop time of 1.30685 on 1 procs for 640 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 = -396.605733587 -396.605817375 -396.605817375 Force two-norm initial, final = 0.131441 2.40571e-10 Force max component initial, final = 0.118037 1.83215e-10 Final line search alpha, max atom move = 1 1.83215e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1368 | 1.1368 | 1.1368 | 0.0 | 86.99 Neigh | 0.039168 | 0.039168 | 0.039168 | 0.0 | 3.00 Comm | 0.046335 | 0.046335 | 0.046335 | 0.0 | 3.55 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.05 Other | | 0.08381 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1334893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334893 -396.55668 -396.55668 15.777449 -179.49874 39.716791 187.11429 -396.55668 0 1334900 -396.55677 -396.55677 18.920483 39.597659 -5.9105315 23.074322 -396.55677 0 1335000 -396.55681 -396.55681 0.94077772 2.9159753 -0.45081273 0.35717061 -396.55681 0 1335100 -396.55681 -396.55681 0.011940785 -0.011328408 0.020049135 0.027101628 -396.55681 0 1335200 -396.55681 -396.55681 0.0024735569 -0.0027983628 0.0074611143 0.0027579191 -396.55681 0 1335300 -396.55681 -396.55681 5.504486e-07 -3.7285467e-06 -3.9202787e-06 9.3001713e-06 -396.55681 0 1335400 -396.55681 -396.55681 -6.5117535e-08 -1.2517353e-07 -2.9122201e-08 -4.1056874e-08 -396.55681 0 1335460 -396.55681 -396.55681 3.3524604e-09 1.061801e-08 1.1935118e-09 -1.7541408e-09 -396.55681 0 Loop time of 0.963314 on 1 procs for 567 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.556679245 -396.556814199 -396.556814199 Force two-norm initial, final = 0.231619 1.09847e-11 Force max component initial, final = 0.1634 9.27384e-12 Final line search alpha, max atom move = 1 9.27384e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84084 | 0.84084 | 0.84084 | 0.0 | 87.29 Neigh | 0.021695 | 0.021695 | 0.021695 | 0.0 | 2.25 Comm | 0.015173 | 0.015173 | 0.015173 | 0.0 | 1.58 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.06 Other | | 0.08496 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1335460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335460 -396.48562 -396.48562 19.857392 -278.79068 77.659006 260.70384 -396.48562 0 1335500 -396.48587 -396.48587 -1.2476443 -0.41732672 0.87686974 -4.2024758 -396.48587 0 1335600 -396.48589 -396.48589 0.095918163 0.58885852 -0.1463802 -0.15472383 -396.48589 0 1335700 -396.48589 -396.48589 -0.37956898 0.013793795 -1.2276987 0.075197985 -396.48589 0 1335800 -396.48589 -396.48589 -0.015027801 -0.092546297 0.10839936 -0.060936469 -396.48589 0 1335900 -396.48589 -396.48589 -1.5007705e-05 -2.2171378e-06 5.2225302e-05 -9.503128e-05 -396.48589 0 1336000 -396.48589 -396.48589 -6.0409149e-09 7.2005995e-07 -7.022261e-07 -3.59566e-08 -396.48589 0 1336100 -396.48589 -396.48589 -2.0464951e-08 -1.1860704e-08 4.0658854e-08 -9.0193005e-08 -396.48589 0 1336195 -396.48589 -396.48589 -2.2645933e-09 -1.9207884e-09 -2.1514285e-10 -4.6578486e-09 -396.48589 0 Loop time of 0.868163 on 1 procs for 735 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 = -396.485618944 -396.485885718 -396.485885718 Force two-norm initial, final = 0.343925 5.54736e-12 Force max component initial, final = 0.243463 4.06713e-12 Final line search alpha, max atom move = 1 4.06713e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76852 | 0.76852 | 0.76852 | 0.0 | 88.52 Neigh | 0.014641 | 0.014641 | 0.014641 | 0.0 | 1.69 Comm | 0.019927 | 0.019927 | 0.019927 | 0.0 | 2.30 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.08 Other | | 0.0642 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1336195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336195 -396.39441 -396.39441 66.812847 -329.77867 106.0532 424.16402 -396.39441 0 1336200 -396.39498 -396.39498 -83.036655 -0.35850931 -203.04099 -45.710462 -396.39498 0 1336300 -396.39524 -396.39524 4.3431443 5.0774854 4.3808585 3.571089 -396.39524 0 1336400 -396.39525 -396.39525 -1.0395117 8.0897602 -3.2851363 -7.9231591 -396.39525 0 1336500 -396.39525 -396.39525 0.10777272 0.13879266 0.091460794 0.093064706 -396.39525 0 1336600 -396.39525 -396.39525 -5.3382057e-05 -6.2240838e-05 -7.6621044e-05 -2.1284288e-05 -396.39525 0 1336623 -396.39525 -396.39525 3.3572968e-07 -9.8505122e-06 -2.9095918e-05 3.9953619e-05 -396.39525 0 Loop time of 0.490389 on 1 procs for 428 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 = -396.394411109 -396.395250214 -396.395250214 Force two-norm initial, final = 0.488263 4.99451e-08 Force max component initial, final = 0.370423 3.48864e-08 Final line search alpha, max atom move = 1 3.48864e-08 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40716 | 0.40716 | 0.40716 | 0.0 | 83.03 Neigh | 0.02607 | 0.02607 | 0.02607 | 0.0 | 5.32 Comm | 0.01426 | 0.01426 | 0.01426 | 0.0 | 2.91 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.10 Other | | 0.04231 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336623 -396.29133 -396.29133 123.83271 -354.59228 106.26196 619.82845 -396.29133 0 1336700 -396.29339 -396.29339 -6.3688526 -2.7430421 -4.8917483 -11.471767 -396.29339 0 1336800 -396.2934 -396.2934 1.9167949 2.7073044 1.5963387 1.4467416 -396.2934 0 1336900 -396.2934 -396.2934 -0.83973002 -1.7123586 -0.506905 -0.29992648 -396.2934 0 1337000 -396.2934 -396.2934 -0.55292775 -0.31789432 -0.45661339 -0.88427554 -396.2934 0 1337100 -396.2934 -396.2934 0.00045273841 0.0035325577 0.0067028482 -0.0088771906 -396.2934 0 1337200 -396.2934 -396.2934 1.1081331e-05 1.8379951e-06 3.0917524e-06 2.8314245e-05 -396.2934 0 1337300 -396.2934 -396.2934 -2.0514922e-07 -7.2450819e-07 -3.5839462e-07 4.6745516e-07 -396.2934 0 1337400 -396.2934 -396.2934 -1.2600268e-07 -1.7836781e-07 -2.0048152e-08 -1.7959207e-07 -396.2934 0 1337444 -396.2934 -396.2934 1.1478159e-09 1.7878308e-08 5.1819207e-09 -1.9616781e-08 -396.2934 0 Loop time of 1.24889 on 1 procs for 821 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.291327703 -396.293398873 -396.293398873 Force two-norm initial, final = 0.650394 2.37049e-11 Force max component initial, final = 0.541333 1.71295e-11 Final line search alpha, max atom move = 1 1.71295e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1024 | 1.1024 | 1.1024 | 0.0 | 88.27 Neigh | 0.020434 | 0.020434 | 0.020434 | 0.0 | 1.64 Comm | 0.022792 | 0.022792 | 0.022792 | 0.0 | 1.82 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.07 Other | | 0.1023 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 1337444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337444 -396.18678 -396.18678 106.25784 -374.43643 78.91698 614.29296 -396.18678 0 1337500 -396.18897 -396.18897 -0.23645766 -1.5974414 4.0876292 -3.1995607 -396.18897 0 1337600 -396.18899 -396.18899 -0.055277603 0.011860666 0.01259481 -0.19028828 -396.18899 0 1337700 -396.18899 -396.18899 0.019693542 -0.0057471435 0.029297287 0.035530483 -396.18899 0 1337800 -396.18899 -396.18899 -0.0071587993 0.089653584 0.049340051 -0.16047003 -396.18899 0 1337860 -396.18899 -396.18899 0.00046956157 0.0007224753 0.00034438459 0.00034182482 -396.18899 0 Loop time of 0.736033 on 1 procs for 416 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.18678172 -396.188992524 -396.188992524 Force two-norm initial, final = 0.654044 1.75594e-06 Force max component initial, final = 0.536567 6.31309e-07 Final line search alpha, max atom move = 1 6.31309e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62506 | 0.62506 | 0.62506 | 0.0 | 84.92 Neigh | 0.016413 | 0.016413 | 0.016413 | 0.0 | 2.23 Comm | 0.02797 | 0.02797 | 0.02797 | 0.0 | 3.80 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.06 Other | | 0.06605 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337860 -396.08639 -396.08639 93.833507 -315.77548 52.288286 544.98772 -396.08639 0 1337900 -396.0882 -396.0882 104.47189 115.73192 30.37876 167.30497 -396.0882 0 1338000 -396.08824 -396.08824 1.7323263 2.5163486 2.5575446 0.12308573 -396.08824 0 1338100 -396.08824 -396.08824 1.0055267 0.86100623 1.776232 0.37934183 -396.08824 0 1338187 -396.08824 -396.08824 -0.023046004 -0.025135557 0.024652323 -0.068654776 -396.08824 0 Loop time of 0.425611 on 1 procs for 327 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 = -396.086389829 -396.088241431 -396.088241431 Force two-norm initial, final = 0.573183 7.49136e-05 Force max component initial, final = 0.476089 5.9967e-05 Final line search alpha, max atom move = 1 5.9967e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32514 | 0.32514 | 0.32514 | 0.0 | 76.39 Neigh | 0.059706 | 0.059706 | 0.059706 | 0.0 | 14.03 Comm | 0.010548 | 0.010548 | 0.010548 | 0.0 | 2.48 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.08 Other | | 0.02982 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338187 -395.9966 -395.9966 92.718556 -232.18928 32.739255 477.6057 -395.9966 0 1338200 -395.99784 -395.99784 22.742296 25.56225 25.69504 16.969599 -395.99784 0 1338300 -395.99805 -395.99805 -0.53569461 2.8714661 -9.7744713 5.2959214 -395.99805 0 1338400 -395.99805 -395.99805 0.15349627 0.14515414 0.017818119 0.29751655 -395.99805 0 1338500 -395.99805 -395.99805 -0.057508115 -0.11035722 -0.053499416 -0.0086677078 -395.99805 0 1338600 -395.99805 -395.99805 0.0054621694 -0.062884383 0.052295974 0.026974917 -395.99805 0 1338700 -395.99805 -395.99805 9.7573837e-05 0.00023770207 0.00057192342 -0.00051690398 -395.99805 0 1338800 -395.99805 -395.99805 1.3849217e-06 1.3097834e-06 1.390416e-06 1.4545656e-06 -395.99805 0 1338900 -395.99805 -395.99805 -1.8697815e-08 2.9092455e-09 -4.1935681e-08 -1.7067008e-08 -395.99805 0 1338961 -395.99805 -395.99805 -1.0725613e-09 1.4347357e-09 -2.7518558e-09 -1.9005637e-09 -395.99805 0 Loop time of 1.1571 on 1 procs for 774 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 = -395.99659776 -395.998046214 -395.998046214 Force two-norm initial, final = 0.483947 7.39821e-12 Force max component initial, final = 0.417276 2.40447e-12 Final line search alpha, max atom move = 1 2.40447e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9618 | 0.9618 | 0.9618 | 0.0 | 83.12 Neigh | 0.048995 | 0.048995 | 0.048995 | 0.0 | 4.23 Comm | 0.021503 | 0.021503 | 0.021503 | 0.0 | 1.86 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.06 Other | | 0.1239 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1338961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338961 -395.92276 -395.92276 65.591246 -223.03234 27.791222 392.01486 -395.92276 0 1339000 -395.92367 -395.92367 -4.4931146 -1.063616 -3.1546287 -9.2610991 -395.92367 0 1339100 -395.9237 -395.9237 -2.9099755 -2.3662022 -0.11578763 -6.2479367 -395.9237 0 1339200 -395.9237 -395.9237 -0.67121278 -2.6620245 -0.29239883 0.94078493 -395.9237 0 1339300 -395.9237 -395.9237 -0.39509919 0.36089496 -0.79964269 -0.74654984 -395.9237 0 1339400 -395.9237 -395.9237 0.0010966076 0.025778013 -0.022244577 -0.00024361391 -395.9237 0 1339500 -395.9237 -395.9237 3.2536318e-05 -0.00015448581 0.00021191032 4.0184447e-05 -395.9237 0 1339600 -395.9237 -395.9237 3.6362062e-07 5.0102892e-07 5.2276401e-07 6.7068929e-08 -395.9237 0 1339680 -395.9237 -395.9237 -6.2147342e-09 -2.2221281e-08 4.973355e-09 -1.3962771e-09 -395.9237 0 Loop time of 1.22217 on 1 procs for 719 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.922755697 -395.923699568 -395.923699568 Force two-norm initial, final = 0.408727 2.04607e-11 Force max component initial, final = 0.342541 1.94214e-11 Final line search alpha, max atom move = 1 1.94214e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.053 | 1.053 | 1.053 | 0.0 | 86.16 Neigh | 0.019223 | 0.019223 | 0.019223 | 0.0 | 1.57 Comm | 0.043179 | 0.043179 | 0.043179 | 0.0 | 3.53 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.06 Other | | 0.1059 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 44 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 : 1339680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339680 -395.86662 -395.86662 2.6948481 -301.8521 26.929636 283.00701 -395.86662 0 1339700 -395.86703 -395.86703 10.213038 14.030419 -15.113654 31.722347 -395.86703 0 1339800 -395.86707 -395.86707 1.2206004 0.11755997 1.0248738 2.5193674 -395.86707 0 1339900 -395.86707 -395.86707 0.71451547 1.376517 -0.56783442 1.3348638 -395.86707 0 1340000 -395.86707 -395.86707 0.84865223 1.7059649 0.94187723 -0.10188539 -395.86707 0 1340100 -395.86707 -395.86707 0.0071757411 -0.033767036 0.0021202342 0.053174026 -395.86707 0 1340200 -395.86707 -395.86707 0.00023646204 0.00018352607 0.00027286714 0.00025299291 -395.86707 0 1340300 -395.86707 -395.86707 4.313559e-06 1.2676045e-05 9.2668459e-06 -9.0022145e-06 -395.86707 0 1340379 -395.86707 -395.86707 -1.8733684e-07 4.0621158e-07 2.8226479e-07 -1.2504869e-06 -395.86707 0 Loop time of 1.12809 on 1 procs for 699 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 = -395.866618171 -395.867069275 -395.867069275 Force two-norm initial, final = 0.368681 1.18481e-09 Force max component initial, final = 0.263784 1.09265e-09 Final line search alpha, max atom move = 1 1.09265e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90484 | 0.90484 | 0.90484 | 0.0 | 80.21 Neigh | 0.032122 | 0.032122 | 0.032122 | 0.0 | 2.85 Comm | 0.035563 | 0.035563 | 0.035563 | 0.0 | 3.15 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.06 Other | | 0.1547 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1340379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340379 -395.8292 -395.8292 -6.4402604 -250.55522 25.577471 205.65697 -395.8292 0 1340400 -395.82937 -395.82937 -28.160599 -13.047034 -22.932829 -48.501932 -395.82937 0 1340500 -395.82939 -395.82939 1.6224157 2.1777191 1.3972013 1.2923266 -395.82939 0 1340600 -395.82939 -395.82939 -0.70436242 -0.98258043 -0.38803286 -0.74247396 -395.82939 0 1340700 -395.82939 -395.82939 0.057367865 -0.21777479 0.63945095 -0.24957256 -395.82939 0 1340800 -395.82939 -395.82939 0.033572658 0.029084202 0.045321332 0.02631244 -395.82939 0 1340900 -395.82939 -395.82939 0.00015115515 0.00017754922 0.00042345492 -0.0001475387 -395.82939 0 1341000 -395.82939 -395.82939 3.0018277e-06 3.0030746e-06 2.0160632e-05 -1.4158223e-05 -395.82939 0 1341100 -395.82939 -395.82939 1.2594594e-08 1.7245768e-08 6.3939894e-09 1.4144024e-08 -395.82939 0 1341200 -395.82939 -395.82939 -7.6803903e-09 -3.918843e-09 -1.2927458e-08 -6.19487e-09 -395.82939 0 1341221 -395.82939 -395.82939 1.9117919e-09 5.1783189e-10 5.0394796e-09 1.7806425e-10 -395.82939 0 Loop time of 1.04674 on 1 procs for 842 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.829197459 -395.829391076 -395.829391076 Force two-norm initial, final = 0.286879 4.737e-12 Force max component initial, final = 0.218967 4.40404e-12 Final line search alpha, max atom move = 1 4.40404e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88912 | 0.88912 | 0.88912 | 0.0 | 84.94 Neigh | 0.012523 | 0.012523 | 0.012523 | 0.0 | 1.20 Comm | 0.046337 | 0.046337 | 0.046337 | 0.0 | 4.43 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.08 Other | | 0.09777 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1341221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341221 -395.81293 -395.81293 25.637892 -89.858178 19.675609 147.09624 -395.81293 0 1341300 -395.813 -395.813 3.2705447 0.44651897 2.9579665 6.4071486 -395.813 0 1341400 -395.813 -395.813 0.003994044 0.031832205 0.022290891 -0.042140964 -395.813 0 1341500 -395.813 -395.813 -0.0052737223 -0.00033519233 -0.010517032 -0.0049689423 -395.813 0 1341600 -395.813 -395.813 3.416037e-06 0.00026508082 -0.00026555708 1.0724366e-05 -395.813 0 1341695 -395.813 -395.813 1.0874591e-08 4.56333e-09 2.1473837e-08 6.5866065e-09 -395.813 0 Loop time of 0.605009 on 1 procs for 474 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.812931349 -395.812996485 -395.812996485 Force two-norm initial, final = 0.152818 3.73237e-11 Force max component initial, final = 0.128555 1.87675e-11 Final line search alpha, max atom move = 1 1.87675e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51929 | 0.51929 | 0.51929 | 0.0 | 85.83 Neigh | 0.013742 | 0.013742 | 0.013742 | 0.0 | 2.27 Comm | 0.013629 | 0.013629 | 0.013629 | 0.0 | 2.25 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.08 Other | | 0.05779 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1341695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341695 -395.81934 -395.81934 60.161923 91.907816 10.798905 77.779047 -395.81934 0 1341700 -395.81935 -395.81935 6.7125788 32.747775 -33.52923 20.91919 -395.81935 0 1341800 -395.81935 -395.81935 -1.7060323 -3.6313258 -1.3913847 -0.095386551 -395.81935 0 1341900 -395.81936 -395.81936 -0.86769877 -1.5620724 0.65541632 -1.6964402 -395.81936 0 1342000 -395.81936 -395.81936 -0.56130673 0.26833281 -0.36908099 -1.583172 -395.81936 0 1342100 -395.81936 -395.81936 0.27482239 0.26356315 0.24377143 0.31713258 -395.81936 0 1342200 -395.81936 -395.81936 0.0005291635 0.00041922215 0.00071752945 0.0004507389 -395.81936 0 1342300 -395.81936 -395.81936 1.0597539e-07 2.9553662e-07 1.5397845e-07 -1.315889e-07 -395.81936 0 1342368 -395.81936 -395.81936 6.4751494e-09 -3.3144943e-09 1.2206049e-08 1.0533893e-08 -395.81936 0 Loop time of 0.803972 on 1 procs for 673 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 = -395.819338238 -395.819355677 -395.819355677 Force two-norm initial, final = 0.106407 1.11535e-10 Force max component initial, final = 0.0803258 2.54864e-11 Final line search alpha, max atom move = 1 2.54864e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70496 | 0.70496 | 0.70496 | 0.0 | 87.68 Neigh | 0.0019891 | 0.0019891 | 0.0019891 | 0.0 | 0.25 Comm | 0.018538 | 0.018538 | 0.018538 | 0.0 | 2.31 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.09 Other | | 0.07765 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342368 -395.84816 -395.84816 68.631236 227.46323 3.6187195 -25.188241 -395.84816 0 1342400 -395.84824 -395.84824 4.4981853 6.7812118 0.42771303 6.2856309 -395.84824 0 1342500 -395.84824 -395.84824 -0.96848921 -1.2310626 -1.2879549 -0.38645009 -395.84824 0 1342600 -395.84824 -395.84824 0.019878223 -0.14108449 -0.15571265 0.35643181 -395.84824 0 1342700 -395.84824 -395.84824 -0.45234111 -0.24350342 -0.48994046 -0.62357945 -395.84824 0 1342800 -395.84824 -395.84824 -0.00017764523 -0.012843389 0.0019669621 0.010343492 -395.84824 0 1342900 -395.84824 -395.84824 0.00014999812 0.00013156745 0.00036026519 -4.183828e-05 -395.84824 0 1343000 -395.84824 -395.84824 -4.2078228e-05 -2.3360984e-05 -6.1665166e-05 -4.1208533e-05 -395.84824 0 1343100 -395.84824 -395.84824 -1.4783407e-06 -1.8582892e-06 -7.4095995e-07 -1.835773e-06 -395.84824 0 1343200 -395.84824 -395.84824 1.8879531e-08 3.9049987e-08 3.2791657e-09 1.4309442e-08 -395.84824 0 1343218 -395.84824 -395.84824 3.979069e-09 8.703372e-09 2.7505639e-09 4.8327123e-10 -395.84824 0 Loop time of 0.821628 on 1 procs for 850 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 = -395.848160073 -395.848244844 -395.848244844 Force two-norm initial, final = 0.202878 9.77728e-12 Force max component initial, final = 0.198808 7.60621e-12 Final line search alpha, max atom move = 1 7.60621e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72283 | 0.72283 | 0.72283 | 0.0 | 87.98 Neigh | 0.0055394 | 0.0055394 | 0.0055394 | 0.0 | 0.67 Comm | 0.02176 | 0.02176 | 0.02176 | 0.0 | 2.65 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.03 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.09 Other | | 0.07049 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1343218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343218 -395.89841 -395.89841 13.721338 229.99818 -3.5611265 -185.27304 -395.89841 0 1343300 -395.89883 -395.89883 4.1717449 7.1468815 3.4616724 1.9066809 -395.89883 0 1343400 -395.89884 -395.89884 -0.72487937 -0.15426954 -0.9132613 -1.1071073 -395.89884 0 1343500 -395.89884 -395.89884 0.082075509 -0.1276064 0.54101901 -0.16718609 -395.89884 0 1343600 -395.89884 -395.89884 1.3645601 1.8083828 1.2821712 1.0031262 -395.89884 0 1343700 -395.89884 -395.89884 0.073184727 0.19970672 -0.019358513 0.039205976 -395.89884 0 1343800 -395.89884 -395.89884 0.0001444406 0.00021304935 -0.00028423934 0.00050451179 -395.89884 0 1343900 -395.89884 -395.89884 0.00016652921 -0.00027072803 -0.00010712375 0.00087743942 -395.89884 0 1344000 -395.89884 -395.89884 -1.393318e-06 -1.3123138e-06 -2.0218687e-06 -8.4577158e-07 -395.89884 0 1344100 -395.89884 -395.89884 3.9978882e-09 3.9859736e-09 -1.103728e-08 1.9044971e-08 -395.89884 0 1344120 -395.89884 -395.89884 2.8899261e-08 6.3641161e-08 -2.3682184e-10 2.3293445e-08 -395.89884 0 Loop time of 1.23185 on 1 procs for 902 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 = -395.898414289 -395.898838281 -395.898838281 Force two-norm initial, final = 0.267257 5.94363e-11 Force max component initial, final = 0.201028 5.56153e-11 Final line search alpha, max atom move = 1 5.56153e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0838 | 1.0838 | 1.0838 | 0.0 | 87.98 Neigh | 0.032973 | 0.032973 | 0.032973 | 0.0 | 2.68 Comm | 0.026847 | 0.026847 | 0.026847 | 0.0 | 2.18 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.07 Other | | 0.08714 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1344120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344120 -395.97015 -395.97015 -82.635265 146.80685 -15.691595 -379.02105 -395.97015 0 1344200 -395.97132 -395.97132 6.452577 13.03743 8.5754761 -2.2551749 -395.97132 0 1344300 -395.97133 -395.97133 4.1542919 -1.0433502 2.4494939 11.056732 -395.97133 0 1344400 -395.97133 -395.97133 1.5946043 2.6657198 -0.53226901 2.6503623 -395.97133 0 1344500 -395.97133 -395.97133 0.087283096 -1.7169203 -2.6666163 4.6453859 -395.97133 0 1344600 -395.97133 -395.97133 0.047948169 -0.015838956 0.037929916 0.12175355 -395.97133 0 1344700 -395.97133 -395.97133 0.027686082 -0.012095317 -0.072743903 0.16789746 -395.97133 0 1344800 -395.97133 -395.97133 0.028238189 0.015613121 0.019426091 0.049675356 -395.97133 0 1344900 -395.97133 -395.97133 2.1162301e-05 7.9921847e-05 -4.1659364e-05 2.522442e-05 -395.97133 0 1345000 -395.97133 -395.97133 5.2442164e-09 1.1165369e-08 -5.378623e-09 9.9459034e-09 -395.97133 0 1345100 -395.97133 -395.97133 9.3726309e-09 7.3876691e-09 7.897399e-09 1.2832825e-08 -395.97133 0 1345107 -395.97133 -395.97133 -5.1469945e-10 -2.4232685e-10 5.716081e-11 -1.3589323e-09 -395.97133 0 Loop time of 1.72189 on 1 procs for 987 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 = -395.970152904 -395.971333497 -395.971333497 Force two-norm initial, final = 0.3725 2.37484e-12 Force max component initial, final = 0.331261 1.18778e-12 Final line search alpha, max atom move = 1 1.18778e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5045 | 1.5045 | 1.5045 | 0.0 | 87.38 Neigh | 0.030872 | 0.030872 | 0.030872 | 0.0 | 1.79 Comm | 0.04502 | 0.04502 | 0.04502 | 0.0 | 2.61 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.06 Other | | 0.1402 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345107 -396.06195 -396.06195 -122.81021 188.02714 -36.094408 -520.36337 -396.06195 0 1345200 -396.06386 -396.06386 -9.6012523 -0.49775606 -15.003961 -13.30204 -396.06386 0 1345300 -396.06388 -396.06388 2.06861 2.8253169 1.3387518 2.0417614 -396.06388 0 1345400 -396.06388 -396.06388 -0.47282666 -1.4078438 -0.68981903 0.67918285 -396.06388 0 1345500 -396.06388 -396.06388 0.024738336 -0.059471878 0.030447252 0.10323964 -396.06388 0 1345600 -396.06388 -396.06388 0.0031670267 0.009645196 0.0060107812 -0.0061548971 -396.06388 0 1345689 -396.06388 -396.06388 -0.0036803805 -0.0050641968 -0.0037332934 -0.0022436513 -396.06388 0 Loop time of 0.864272 on 1 procs for 582 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 = -396.06195189 -396.063878544 -396.063878544 Force two-norm initial, final = 0.504814 5.852e-06 Force max component initial, final = 0.454716 4.42381e-06 Final line search alpha, max atom move = 1 4.42381e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73158 | 0.73158 | 0.73158 | 0.0 | 84.65 Neigh | 0.045323 | 0.045323 | 0.045323 | 0.0 | 5.24 Comm | 0.018371 | 0.018371 | 0.018371 | 0.0 | 2.13 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.08 Other | | 0.06821 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345689 -396.16808 -396.16808 -115.70595 306.51588 -60.762088 -592.87164 -396.16808 0 1345700 -396.17 -396.17 -23.326082 65.67147 19.841278 -155.49099 -396.17 0 1345800 -396.17044 -396.17044 -5.8332836 -0.40100974 -9.7406223 -7.3582189 -396.17044 0 1345900 -396.17044 -396.17044 1.1126396 -0.72960264 3.4583407 0.60918066 -396.17044 0 1346000 -396.17044 -396.17044 1.1201138 2.3625708 0.69613785 0.30163278 -396.17044 0 1346100 -396.17044 -396.17044 -0.019910634 0.17364516 -0.040411862 -0.1929652 -396.17044 0 1346200 -396.17044 -396.17044 0.0018347562 0.0023805061 0.0020304026 0.00109336 -396.17044 0 1346300 -396.17044 -396.17044 -7.1740985e-05 -0.00041638445 -0.00010714263 0.00030830413 -396.17044 0 1346400 -396.17044 -396.17044 -1.1279991e-06 -6.7854259e-06 4.6531741e-06 -1.2517456e-06 -396.17044 0 1346425 -396.17044 -396.17044 -9.8298572e-08 -9.4698833e-07 7.9577953e-07 -1.4368692e-07 -396.17044 0 Loop time of 1.62907 on 1 procs for 736 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 = -396.168079172 -396.170441695 -396.170441695 Force two-norm initial, final = 0.606736 2.28017e-09 Force max component initial, final = 0.517969 8.26991e-10 Final line search alpha, max atom move = 1 8.26991e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3925 | 1.3925 | 1.3925 | 0.0 | 85.48 Neigh | 0.056425 | 0.056425 | 0.056425 | 0.0 | 3.46 Comm | 0.039572 | 0.039572 | 0.039572 | 0.0 | 2.43 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.05 Other | | 0.1395 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346425 -396.28056 -396.28056 -97.639104 395.52426 -76.679902 -611.76167 -396.28056 0 1346500 -396.28304 -396.28304 -5.7813318 -8.2130721 -7.3159199 -1.8150033 -396.28304 0 1346600 -396.28305 -396.28305 -2.5815046 -1.3547538 -2.1978153 -4.1919447 -396.28305 0 1346700 -396.28305 -396.28305 0.010987904 -0.15708332 0.20957746 -0.019530421 -396.28305 0 1346800 -396.28305 -396.28305 0.003366199 -0.045965214 -0.074073217 0.13013703 -396.28305 0 1346900 -396.28305 -396.28305 0.00064819067 0.0046018113 -0.001968748 -0.00068849137 -396.28305 0 1347000 -396.28305 -396.28305 7.3801778e-05 9.6476153e-05 6.0100503e-05 6.4828679e-05 -396.28305 0 1347015 -396.28305 -396.28305 -8.0100811e-05 4.3498999e-05 -0.00018038479 -0.00010341664 -396.28305 0 Loop time of 1.11824 on 1 procs for 590 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.280555319 -396.283053994 -396.283053994 Force two-norm initial, final = 0.661268 1.90983e-07 Force max component initial, final = 0.534368 1.57557e-07 Final line search alpha, max atom move = 1 1.57557e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92855 | 0.92855 | 0.92855 | 0.0 | 83.04 Neigh | 0.07842 | 0.07842 | 0.07842 | 0.0 | 7.01 Comm | 0.033699 | 0.033699 | 0.033699 | 0.0 | 3.01 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.06 Other | | 0.07674 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347015 -396.39154 -396.39154 -69.660186 399.10132 -88.772901 -519.30898 -396.39154 0 1347100 -396.39325 -396.39325 -9.9845801 -3.2284838 -19.287259 -7.4379975 -396.39325 0 1347200 -396.39326 -396.39326 -0.84280465 -1.575216 -0.57769068 -0.37550726 -396.39326 0 1347300 -396.39326 -396.39326 0.0022675298 -0.010788694 0.013469454 0.0041218298 -396.39326 0 1347400 -396.39326 -396.39326 0.00023511177 0.00017562049 0.00054844097 -1.8726144e-05 -396.39326 0 1347448 -396.39326 -396.39326 3.4167052e-06 3.7267211e-06 3.7921849e-06 2.7312096e-06 -396.39326 0 Loop time of 0.504162 on 1 procs for 433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.391542241 -396.393260223 -396.393260223 Force two-norm initial, final = 0.595354 5.96431e-09 Force max component initial, final = 0.453537 3.31202e-09 Final line search alpha, max atom move = 1 3.31202e-09 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40655 | 0.40655 | 0.40655 | 0.0 | 80.64 Neigh | 0.03709 | 0.03709 | 0.03709 | 0.0 | 7.36 Comm | 0.015592 | 0.015592 | 0.015592 | 0.0 | 3.09 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.10 Other | | 0.04435 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 68 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 : 1347448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347448 -396.48925 -396.48925 19.622693 401.46276 -66.114094 -276.48058 -396.48925 0 1347500 -396.48972 -396.48972 5.264868 3.6333624 3.4245971 8.7366444 -396.48972 0 1347600 -396.48973 -396.48973 -0.2030258 0.0058178879 0.25097865 -0.86587393 -396.48973 0 1347700 -396.48973 -396.48973 -0.45305736 -0.20570135 -0.59375668 -0.55971405 -396.48973 0 1347800 -396.48973 -396.48973 -0.028689053 0.46758166 -0.23221397 -0.32143486 -396.48973 0 1347900 -396.48973 -396.48973 -0.0092966365 -0.036219041 0.00052743413 0.0078016978 -396.48973 0 1347973 -396.48973 -396.48973 -2.8738581e-05 -0.00024136935 -0.0016584514 0.001813605 -396.48973 0 Loop time of 0.712426 on 1 procs for 525 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 = -396.489254944 -396.489728929 -396.489728929 Force two-norm initial, final = 0.436047 2.49438e-06 Force max component initial, final = 0.350581 1.58401e-06 Final line search alpha, max atom move = 1 1.58401e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59588 | 0.59588 | 0.59588 | 0.0 | 83.64 Neigh | 0.01645 | 0.01645 | 0.01645 | 0.0 | 2.31 Comm | 0.016077 | 0.016077 | 0.016077 | 0.0 | 2.26 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.08 Other | | 0.08335 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1347973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347973 -396.56502 -396.56502 40.353564 330.60585 -24.710085 -184.83508 -396.56502 0 1348000 -396.56518 -396.56518 -2.737809 0.99003965 -1.2270284 -7.9764383 -396.56518 0 1348100 -396.56519 -396.56519 0.01068053 -0.89773243 1.2777824 -0.34800837 -396.56519 0 1348200 -396.56519 -396.56519 -0.22535692 0.10061507 -1.1944841 0.41779823 -396.56519 0 1348300 -396.56519 -396.56519 -0.49585946 -0.14062292 -0.48077165 -0.86618381 -396.56519 0 1348400 -396.56519 -396.56519 -0.0036402462 -0.0052990397 -0.0037001469 -0.0019215521 -396.56519 0 1348500 -396.56519 -396.56519 1.0246709e-05 -2.6079746e-05 1.7371165e-05 3.9448708e-05 -396.56519 0 1348600 -396.56519 -396.56519 -3.2109162e-07 -1.3261841e-06 9.4214919e-08 2.6869432e-07 -396.56519 0 1348700 -396.56519 -396.56519 -3.9950438e-09 -4.265972e-09 -3.4928254e-09 -4.2263341e-09 -396.56519 0 1348712 -396.56519 -396.56519 -1.1555903e-08 -1.4660954e-08 -1.2139836e-08 -7.8669199e-09 -396.56519 0 Loop time of 0.740086 on 1 procs for 739 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.565015653 -396.565190299 -396.565190299 Force two-norm initial, final = 0.3335 1.80342e-11 Force max component initial, final = 0.288703 1.28e-11 Final line search alpha, max atom move = 1 1.28e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64414 | 0.64414 | 0.64414 | 0.0 | 87.04 Neigh | 0.0069156 | 0.0069156 | 0.0069156 | 0.0 | 0.93 Comm | 0.020808 | 0.020808 | 0.020808 | 0.0 | 2.81 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.10 Other | | 0.0673 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1348712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348712 -396.6187 -396.6187 13.057064 206.54669 20.191283 -187.56678 -396.6187 0 1348800 -396.61884 -396.61884 -0.81273811 -1.2137194 -0.176953 -1.047542 -396.61884 0 1348900 -396.61884 -396.61884 -0.3147623 0.16997874 0.61398793 -1.7282536 -396.61884 0 1349000 -396.61884 -396.61884 -0.13249946 0.38084436 -0.46051766 -0.31782506 -396.61884 0 1349100 -396.61884 -396.61884 -0.032698059 -0.07482634 0.0066798489 -0.029947687 -396.61884 0 1349200 -396.61884 -396.61884 -0.0012886285 -0.0011955099 -0.0017155446 -0.00095483084 -396.61884 0 1349300 -396.61884 -396.61884 -7.0995917e-07 -3.3082112e-07 1.8790928e-07 -1.9869657e-06 -396.61884 0 1349400 -396.61884 -396.61884 -9.5254744e-09 -2.2246582e-08 -7.8612778e-09 1.5314367e-09 -396.61884 0 1349479 -396.61884 -396.61884 -2.1893422e-09 -1.3167599e-09 -7.1930968e-10 -4.531957e-09 -396.61884 0 Loop time of 1.09378 on 1 procs for 767 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.618695749 -396.618841809 -396.618841809 Force two-norm initial, final = 0.246158 6.76009e-12 Force max component initial, final = 0.18037 3.95809e-12 Final line search alpha, max atom move = 1 3.95809e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97531 | 0.97531 | 0.97531 | 0.0 | 89.17 Neigh | 0.0094054 | 0.0094054 | 0.0094054 | 0.0 | 0.86 Comm | 0.022575 | 0.022575 | 0.022575 | 0.0 | 2.06 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.07 Other | | 0.08556 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1349479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349479 -396.65205 -396.65205 -8.0395508 74.655452 68.502707 -167.27681 -396.65205 0 1349500 -396.65215 -396.65215 -3.388201 9.1230573 -13.50201 -5.7856497 -396.65215 0 1349600 -396.65217 -396.65217 3.5118112 1.4362696 -1.2924487 10.391613 -396.65217 0 1349700 -396.65217 -396.65217 0.2524196 0.12518801 0.13910472 0.49296606 -396.65217 0 1349800 -396.65217 -396.65217 0.038155264 0.30265803 -0.031371991 -0.15682025 -396.65217 0 1349900 -396.65217 -396.65217 9.7568614e-05 -0.0025230168 0.0023776123 0.00043811035 -396.65217 0 1350000 -396.65217 -396.65217 1.4036931e-06 1.350493e-06 9.4064869e-07 1.9199378e-06 -396.65217 0 1350100 -396.65217 -396.65217 -5.1124357e-09 -1.6881513e-08 -7.7470397e-09 9.2912455e-09 -396.65217 0 1350179 -396.65217 -396.65217 3.438081e-09 2.2853273e-09 -1.5847633e-10 8.187392e-09 -396.65217 0 Loop time of 0.916483 on 1 procs for 700 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.652054814 -396.652172934 -396.652172934 Force two-norm initial, final = 0.172934 7.46998e-12 Force max component initial, final = 0.146075 7.15032e-12 Final line search alpha, max atom move = 1 7.15032e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78813 | 0.78813 | 0.78813 | 0.0 | 85.99 Neigh | 0.01209 | 0.01209 | 0.01209 | 0.0 | 1.32 Comm | 0.033887 | 0.033887 | 0.033887 | 0.0 | 3.70 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.08 Other | | 0.08144 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1350179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350179 -396.66598 -396.66598 -3.8655302 -41.312041 120.0438 -90.328353 -396.66598 0 1350200 -396.66601 -396.66601 -3.3870337 -5.6162283 -3.3156941 -1.2291786 -396.66601 0 1350300 -396.66602 -396.66602 -1.5280896 -1.1530226 -1.9254752 -1.5057712 -396.66602 0 1350400 -396.66602 -396.66602 0.091999465 0.10441333 0.096033382 0.075551678 -396.66602 0 1350500 -396.66602 -396.66602 -2.3292111e-05 0.0018252293 -0.0047801239 0.0028850183 -396.66602 0 1350600 -396.66602 -396.66602 1.1696274e-06 1.205829e-06 1.1727602e-06 1.1302931e-06 -396.66602 0 1350641 -396.66602 -396.66602 3.7735495e-07 3.2547842e-07 3.6804888e-07 4.3853755e-07 -396.66602 0 Loop time of 0.825384 on 1 procs for 462 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 = -396.665978132 -396.666023348 -396.666023348 Force two-norm initial, final = 0.137002 6.13072e-10 Force max component initial, final = 0.104826 3.82962e-10 Final line search alpha, max atom move = 1 3.82962e-10 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71699 | 0.71699 | 0.71699 | 0.0 | 86.87 Neigh | 0.0048354 | 0.0048354 | 0.0048354 | 0.0 | 0.59 Comm | 0.024223 | 0.024223 | 0.024223 | 0.0 | 2.93 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.05 Other | | 0.0788 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1350641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350641 -396.65981 -396.65981 9.8661938 -147.05188 167.77131 8.879148 -396.65981 0 1350700 -396.65983 -396.65983 -0.51048664 -0.30047366 0.044290256 -1.2752765 -396.65983 0 1350800 -396.65984 -396.65984 -0.31646959 0.054932425 -1.1401336 0.13579243 -396.65984 0 1350900 -396.65984 -396.65984 -0.23270421 -0.13164892 -0.012768785 -0.55369492 -396.65984 0 1351000 -396.65984 -396.65984 0.013299822 -0.03990922 0.004619135 0.07518955 -396.65984 0 1351100 -396.65984 -396.65984 -0.00087969464 -0.00070772959 -0.001425331 -0.0005060233 -396.65984 0 1351200 -396.65984 -396.65984 9.6863735e-07 -5.5060405e-06 -8.1711684e-06 1.6583121e-05 -396.65984 0 1351300 -396.65984 -396.65984 1.5591458e-06 4.8086784e-06 1.5723892e-06 -1.7036302e-06 -396.65984 0 1351387 -396.65984 -396.65984 4.1171116e-09 5.0004033e-09 -3.3652374e-08 4.1003305e-08 -396.65984 0 Loop time of 1.05158 on 1 procs for 746 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 = -396.659812583 -396.659835559 -396.659835559 Force two-norm initial, final = 0.195047 4.80119e-11 Force max component initial, final = 0.1465 3.58048e-11 Final line search alpha, max atom move = 1 3.58048e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9085 | 0.9085 | 0.9085 | 0.0 | 86.39 Neigh | 0.013896 | 0.013896 | 0.013896 | 0.0 | 1.32 Comm | 0.035391 | 0.035391 | 0.035391 | 0.0 | 3.37 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.07 Other | | 0.0929 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1351387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351387 -396.63175 -396.63175 11.770637 -247.21193 198.81155 83.712288 -396.63175 0 1351400 -396.6318 -396.6318 -3.4846139 -3.1061645 -4.1492656 -3.1984117 -396.6318 0 1351500 -396.6318 -396.6318 -2.0197518 -3.1892006 -0.93513205 -1.9349229 -396.6318 0 1351600 -396.6318 -396.6318 0.0390722 -0.29987483 0.49951537 -0.082423943 -396.6318 0 1351700 -396.6318 -396.6318 -0.0059979774 -0.098876588 0.036460149 0.044422507 -396.6318 0 1351800 -396.6318 -396.6318 -0.0002945501 -0.0028215005 -0.0013079306 0.0032457808 -396.6318 0 1351900 -396.6318 -396.6318 1.1277288e-08 2.945542e-05 -1.9420601e-05 -1.0000987e-05 -396.6318 0 1352000 -396.6318 -396.6318 -3.6868217e-07 -3.5271425e-07 -5.0104928e-07 -2.5228299e-07 -396.6318 0 1352033 -396.6318 -396.6318 1.2328152e-08 1.9188301e-08 7.6589713e-09 1.0137185e-08 -396.6318 0 Loop time of 0.733748 on 1 procs for 646 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.631749361 -396.631803774 -396.631803774 Force two-norm initial, final = 0.286691 3.13426e-11 Force max component initial, final = 0.21587 1.67591e-11 Final line search alpha, max atom move = 1 1.67591e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.629 | 0.629 | 0.629 | 0.0 | 85.72 Neigh | 0.005018 | 0.005018 | 0.005018 | 0.0 | 0.68 Comm | 0.016034 | 0.016034 | 0.016034 | 0.0 | 2.19 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.08 Other | | 0.08291 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352033 -396.58003 -396.58003 5.5157375 -339.57797 204.13629 151.98889 -396.58003 0 1352100 -396.58014 -396.58014 4.0016308 5.6911782 3.5415616 2.7721526 -396.58014 0 1352200 -396.58014 -396.58014 -0.84012145 -0.087451007 -2.4889253 0.056011966 -396.58014 0 1352300 -396.58014 -396.58014 -0.074948256 -0.12155793 -0.077166616 -0.026120219 -396.58014 0 1352400 -396.58014 -396.58014 0.30227865 0.95941195 -0.27960137 0.22702538 -396.58014 0 1352500 -396.58014 -396.58014 4.8392368e-05 -0.001147349 0.00052931401 0.00076321214 -396.58014 0 1352600 -396.58014 -396.58014 8.157959e-06 8.9856508e-06 4.8068696e-06 1.0681357e-05 -396.58014 0 1352700 -396.58014 -396.58014 -1.7588287e-08 3.8902533e-07 -2.7752489e-07 -1.642653e-07 -396.58014 0 1352738 -396.58014 -396.58014 4.5426374e-09 9.5679289e-09 4.9264025e-09 -8.6641904e-10 -396.58014 0 Loop time of 1.04427 on 1 procs for 705 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.580030941 -396.580142639 -396.580142639 Force two-norm initial, final = 0.371106 1.3325e-11 Force max component initial, final = 0.29653 8.35723e-12 Final line search alpha, max atom move = 1 8.35723e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85068 | 0.85068 | 0.85068 | 0.0 | 81.46 Neigh | 0.0092018 | 0.0092018 | 0.0092018 | 0.0 | 0.88 Comm | 0.034588 | 0.034588 | 0.034588 | 0.0 | 3.31 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.07 Other | | 0.1489 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1352738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352738 -396.50609 -396.50609 19.558902 -402.07021 173.17277 287.57415 -396.50609 0 1352800 -396.50642 -396.50642 2.4392442 3.0252828 -3.1830711 7.4755211 -396.50642 0 1352900 -396.50644 -396.50644 0.058964478 0.32693399 0.22141059 -0.37145114 -396.50644 0 1353000 -396.50644 -396.50644 0.11240392 0.090130031 0.13629553 0.11078621 -396.50644 0 1353100 -396.50644 -396.50644 -0.0013990074 -0.0015645311 -0.001580306 -0.0010521851 -396.50644 0 1353200 -396.50644 -396.50644 1.6421867e-07 3.1171252e-07 2.2304271e-08 1.586392e-07 -396.50644 0 1353239 -396.50644 -396.50644 2.9045437e-09 -1.2467136e-10 2.9728997e-09 5.8654027e-09 -396.50644 0 Loop time of 0.659925 on 1 procs for 501 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.50609298 -396.506437779 -396.506437779 Force two-norm initial, final = 0.460461 9.32083e-12 Force max component initial, final = 0.351102 5.12118e-12 Final line search alpha, max atom move = 1 5.12118e-12 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56401 | 0.56401 | 0.56401 | 0.0 | 85.47 Neigh | 0.015563 | 0.015563 | 0.015563 | 0.0 | 2.36 Comm | 0.025904 | 0.025904 | 0.025904 | 0.0 | 3.93 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.07 Other | | 0.05389 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1353239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353239 -396.56977 -396.56977 -133.42242 -86.856606 177.31851 -490.72916 -396.56977 0 1353300 -396.5707 -396.5707 -6.7934063 -17.799689 13.016472 -15.597002 -396.5707 0 1353400 -396.57073 -396.57073 -2.1821321 -2.7703311 -2.3439347 -1.4321305 -396.57073 0 1353500 -396.57073 -396.57073 0.046289224 0.08162806 0.08214332 -0.024903709 -396.57073 0 1353600 -396.57073 -396.57073 -0.17941048 -0.074539169 -0.18639878 -0.27729348 -396.57073 0 1353700 -396.57073 -396.57073 -0.0010582625 -0.0010876597 -0.00099133524 -0.0010957926 -396.57073 0 1353800 -396.57073 -396.57073 -4.2411465e-05 -7.1714978e-05 -3.3702316e-05 -2.1817101e-05 -396.57073 0 1353900 -396.57073 -396.57073 7.6964663e-08 1.3664916e-07 3.1456897e-08 6.2787932e-08 -396.57073 0 1353938 -396.57073 -396.57073 -6.877743e-09 2.1156152e-08 -5.2209365e-08 1.0419984e-08 -396.57073 0 Loop time of 1.1694 on 1 procs for 699 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.569771286 -396.570727647 -396.570727647 Force two-norm initial, final = 0.473658 8.49269e-11 Force max component initial, final = 0.428531 4.55799e-11 Final line search alpha, max atom move = 1 4.55799e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0402 | 1.0402 | 1.0402 | 0.0 | 88.95 Neigh | 0.031311 | 0.031311 | 0.031311 | 0.0 | 2.68 Comm | 0.021494 | 0.021494 | 0.021494 | 0.0 | 1.84 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.06 Other | | 0.07552 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353938 -396.49069 -396.49069 40.553415 -417.24579 125.84861 413.05742 -396.49069 0 1354000 -396.49142 -396.49142 4.7088083 1.7579068 13.862055 -1.4935372 -396.49142 0 1354100 -396.49144 -396.49144 -2.3158668 -0.76358275 -0.036008664 -6.1480091 -396.49144 0 1354200 -396.49144 -396.49144 -1.0859607 0.074844473 -3.3637858 0.031059143 -396.49144 0 1354300 -396.49144 -396.49144 -0.048421035 -0.02903303 -0.050766814 -0.065463262 -396.49144 0 1354349 -396.49144 -396.49144 0.00075598739 0.00019052559 0.0029638085 -0.00088637192 -396.49144 0 Loop time of 0.550309 on 1 procs for 411 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 = -396.490692145 -396.491439373 -396.491439373 Force two-norm initial, final = 0.53118 2.87784e-05 Force max component initial, final = 0.364323 7.07085e-06 Final line search alpha, max atom move = 1 7.07085e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48995 | 0.48995 | 0.48995 | 0.0 | 89.03 Neigh | 0.013427 | 0.013427 | 0.013427 | 0.0 | 2.44 Comm | 0.011521 | 0.011521 | 0.011521 | 0.0 | 2.09 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.08 Other | | 0.0349 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1354349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354349 -396.40631 -396.40631 115.85711 -344.59731 87.840662 604.32797 -396.40631 0 1354400 -396.40799 -396.40799 -1.5779868 -4.8464599 -3.1917937 3.3042932 -396.40799 0 1354500 -396.40801 -396.40801 -2.8934518 -5.4890101 -1.2268767 -1.9644685 -396.40801 0 1354600 -396.40801 -396.40801 -0.18426672 -0.31752585 0.061070704 -0.29634501 -396.40801 0 1354700 -396.40801 -396.40801 -0.029362564 -0.017692353 -0.063291974 -0.0071033662 -396.40801 0 1354800 -396.40801 -396.40801 -2.8658508e-06 1.4948268e-05 -2.0852513e-05 -2.6933069e-06 -396.40801 0 1354900 -396.40801 -396.40801 2.3289241e-08 1.233306e-08 1.7629801e-09 5.5771685e-08 -396.40801 0 1354935 -396.40801 -396.40801 -4.0512804e-08 -2.4555317e-08 -6.0671281e-08 -3.6311816e-08 -396.40801 0 Loop time of 0.781227 on 1 procs for 586 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 = -396.406309649 -396.408009578 -396.408009578 Force two-norm initial, final = 0.62757 6.81605e-11 Force max component initial, final = 0.5277 5.29816e-11 Final line search alpha, max atom move = 1 5.29816e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59176 | 0.59176 | 0.59176 | 0.0 | 75.75 Neigh | 0.042315 | 0.042315 | 0.042315 | 0.0 | 5.42 Comm | 0.06985 | 0.06985 | 0.06985 | 0.0 | 8.94 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.07 Other | | 0.07661 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354935 -396.32714 -396.32714 123.48667 -270.96479 67.802291 573.62249 -396.32714 0 1355000 -396.32868 -396.32868 -10.27957 -15.140855 -6.066337 -9.631518 -396.32868 0 1355100 -396.32871 -396.32871 -0.15255815 -0.27101367 -0.88957848 0.70291769 -396.32871 0 1355200 -396.32871 -396.32871 -0.36447111 -0.21428326 0.0043089517 -0.88343901 -396.32871 0 1355300 -396.32871 -396.32871 -0.062497938 0.23319624 -0.27422428 -0.14646577 -396.32871 0 1355400 -396.32871 -396.32871 -0.0029092036 0.00033980641 -0.0059407449 -0.0031266721 -396.32871 0 1355500 -396.32871 -396.32871 -0.00011569498 -0.00015707712 -0.0001986985 8.6906769e-06 -396.32871 0 1355600 -396.32871 -396.32871 -1.991581e-08 -1.2618023e-07 2.0037213e-07 -1.3393932e-07 -396.32871 0 1355700 -396.32871 -396.32871 -8.199667e-08 -1.6223283e-07 3.3250974e-08 -1.1700815e-07 -396.32871 0 1355703 -396.32871 -396.32871 2.7080479e-08 2.7149059e-08 1.4679871e-08 3.9412506e-08 -396.32871 0 Loop time of 1.41625 on 1 procs for 768 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.327136148 -396.328711235 -396.328711235 Force two-norm initial, final = 0.573328 4.67947e-11 Force max component initial, final = 0.500947 3.44137e-11 Final line search alpha, max atom move = 1 3.44137e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1756 | 1.1756 | 1.1756 | 0.0 | 83.01 Neigh | 0.035002 | 0.035002 | 0.035002 | 0.0 | 2.47 Comm | 0.038299 | 0.038299 | 0.038299 | 0.0 | 2.70 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.06 Other | | 0.1663 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355703 -396.25762 -396.25762 113.38515 -198.50955 63.361672 475.30331 -396.25762 0 1355800 -396.25874 -396.25874 -3.0106269 -5.0037947 2.7471567 -6.7752426 -396.25874 0 1355900 -396.25875 -396.25875 0.39391984 0.95959954 -0.31848483 0.54064481 -396.25875 0 1356000 -396.25875 -396.25875 0.043191011 0.072983812 0.16808496 -0.11149573 -396.25875 0 1356100 -396.25875 -396.25875 0.016791419 0.017125045 0.022157874 0.01109134 -396.25875 0 1356200 -396.25875 -396.25875 8.1391762e-05 8.1171142e-05 7.1745666e-05 9.1258479e-05 -396.25875 0 1356300 -396.25875 -396.25875 7.2015618e-07 7.4044688e-07 -1.4795252e-07 1.5679742e-06 -396.25875 0 1356390 -396.25875 -396.25875 -1.8673564e-09 -2.3131086e-09 -4.1258428e-09 8.3688226e-10 -396.25875 0 Loop time of 0.856108 on 1 procs for 687 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 = -396.257617039 -396.258747067 -396.258747067 Force two-norm initial, final = 0.468038 6.53504e-12 Force max component initial, final = 0.415135 3.60391e-12 Final line search alpha, max atom move = 1 3.60391e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73431 | 0.73431 | 0.73431 | 0.0 | 85.77 Neigh | 0.023264 | 0.023264 | 0.023264 | 0.0 | 2.72 Comm | 0.020012 | 0.020012 | 0.020012 | 0.0 | 2.34 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.08 Other | | 0.07771 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 52 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 : 1356390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356390 -396.20075 -396.20075 45.115232 -248.16758 54.37333 329.13994 -396.20075 0 1356400 -396.20123 -396.20123 -34.999943 36.216273 10.100285 -151.31639 -396.20123 0 1356500 -396.20133 -396.20133 -2.0880556 -0.177583 -1.7534218 -4.333162 -396.20133 0 1356600 -396.20133 -396.20133 -2.293906 -4.1391456 -0.4054306 -2.3371417 -396.20133 0 1356700 -396.20133 -396.20133 -0.99888337 -1.3732481 0.078744036 -1.7021461 -396.20133 0 1356800 -396.20133 -396.20133 -0.20844488 -0.16549679 -0.23308408 -0.22675376 -396.20133 0 1356900 -396.20133 -396.20133 -0.0027626435 -0.071038053 0.13752084 -0.074770721 -396.20133 0 1356943 -396.20133 -396.20133 0.058887566 -0.021318901 0.043300425 0.15468117 -396.20133 0 Loop time of 0.69243 on 1 procs for 553 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 = -396.200748809 -396.201329132 -396.201329132 Force two-norm initial, final = 0.372693 0.000148674 Force max component initial, final = 0.287506 0.0001351 Final line search alpha, max atom move = 1 0.0001351 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56602 | 0.56602 | 0.56602 | 0.0 | 81.74 Neigh | 0.015376 | 0.015376 | 0.015376 | 0.0 | 2.22 Comm | 0.033446 | 0.033446 | 0.033446 | 0.0 | 4.83 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.09 Other | | 0.07686 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356943 -396.15758 -396.15758 -18.74411 -286.91182 37.51815 193.16134 -396.15758 0 1357000 -396.15779 -396.15779 0.20084287 -2.383854 -0.84220848 3.8285911 -396.15779 0 1357100 -396.15779 -396.15779 0.9158879 1.6755585 1.0495255 0.022579676 -396.15779 0 1357200 -396.15779 -396.15779 0.2936705 0.99034664 -0.035684192 -0.073650937 -396.15779 0 1357300 -396.15779 -396.15779 -0.33875029 -0.28503526 -0.36604199 -0.36517362 -396.15779 0 1357400 -396.15779 -396.15779 0.0016839778 -0.00012344904 0.0048463313 0.00032905118 -396.15779 0 1357500 -396.15779 -396.15779 -2.0033907e-05 -0.00019495911 0.0002506043 -0.00011574691 -396.15779 0 1357597 -396.15779 -396.15779 -1.2455269e-06 -1.0076425e-06 -9.705141e-07 -1.7584241e-06 -396.15779 0 Loop time of 0.835649 on 1 procs for 654 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.157576423 -396.15779397 -396.15779397 Force two-norm initial, final = 0.307825 2.31519e-09 Force max component initial, final = 0.250633 1.53591e-09 Final line search alpha, max atom move = 1 1.53591e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71442 | 0.71442 | 0.71442 | 0.0 | 85.49 Neigh | 0.04279 | 0.04279 | 0.04279 | 0.0 | 5.12 Comm | 0.018556 | 0.018556 | 0.018556 | 0.0 | 2.22 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.08 Other | | 0.05909 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357597 -396.13056 -396.13056 -26.702636 -190.90148 14.211333 96.582242 -396.13056 0 1357600 -396.13058 -396.13058 -0.075407167 17.554159 -22.67176 4.8913795 -396.13058 0 1357700 -396.13062 -396.13062 -0.057600583 -0.097105785 0.0039158645 -0.079611829 -396.13062 0 1357800 -396.13062 -396.13062 -0.01239101 -0.031698984 0.0071991225 -0.01267317 -396.13062 0 1357804 -396.13062 -396.13062 -0.0056283375 -0.0061068034 -0.0047710843 -0.0060071247 -396.13062 0 Loop time of 0.471306 on 1 procs for 207 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.130564697 -396.130620246 -396.130620246 Force two-norm initial, final = 0.188694 2.52609e-05 Force max component initial, final = 0.166763 6.16435e-06 Final line search alpha, max atom move = 1 6.16435e-06 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41883 | 0.41883 | 0.41883 | 0.0 | 88.87 Neigh | 0.0043004 | 0.0043004 | 0.0043004 | 0.0 | 0.91 Comm | 0.0065176 | 0.0065176 | 0.0065176 | 0.0 | 1.38 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.05 Other | | 0.04134 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1357804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357804 -396.12231 -396.12231 -11.662671 -36.38451 -13.074022 14.47052 -396.12231 0 1357900 -396.12231 -396.12231 0.1197969 -0.088585004 0.098077199 0.34989851 -396.12231 0 1357987 -396.12231 -396.12231 0.0040685033 0.005917832 0.002853636 0.0034340419 -396.12231 0 Loop time of 0.403801 on 1 procs for 183 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.122308593 -396.122312824 -396.122312824 Force two-norm initial, final = 0.0367513 2.43262e-05 Force max component initial, final = 0.0317836 5.16956e-06 Final line search alpha, max atom move = 1 5.16956e-06 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36126 | 0.36126 | 0.36126 | 0.0 | 89.46 Neigh | 0.002892 | 0.002892 | 0.002892 | 0.0 | 0.72 Comm | 0.021225 | 0.021225 | 0.021225 | 0.0 | 5.26 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.05 Other | | 0.01821 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357987 -396.13377 -396.13377 1.502435 115.39165 -38.745969 -72.138378 -396.13377 0 1358000 -396.13382 -396.13382 2.8637379 -2.986193 6.9713813 4.6060255 -396.13382 0 1358100 -396.13382 -396.13382 0.16281147 -0.81252397 1.3846864 -0.083728033 -396.13382 0 1358200 -396.13383 -396.13383 -0.19330182 -0.669361 -0.023720481 0.11317602 -396.13383 0 1358300 -396.13383 -396.13383 0.29644106 0.27907135 0.22319008 0.38706173 -396.13383 0 1358400 -396.13383 -396.13383 -3.5562914e-06 -0.0017290322 0.0012936543 0.00042470902 -396.13383 0 1358500 -396.13383 -396.13383 2.1017888e-08 1.0421174e-06 -1.324789e-06 3.4572519e-07 -396.13383 0 1358600 -396.13383 -396.13383 1.5633304e-10 3.6193218e-09 9.5213502e-09 -1.2671673e-08 -396.13383 0 1358644 -396.13383 -396.13383 -1.1514655e-08 -8.9761384e-09 -2.8922245e-09 -2.2675601e-08 -396.13383 0 Loop time of 0.903419 on 1 procs for 657 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.13376619 -396.133825226 -396.133825226 Force two-norm initial, final = 0.126512 2.21329e-11 Force max component initial, final = 0.100799 1.98087e-11 Final line search alpha, max atom move = 1 1.98087e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76369 | 0.76369 | 0.76369 | 0.0 | 84.53 Neigh | 0.010552 | 0.010552 | 0.010552 | 0.0 | 1.17 Comm | 0.018778 | 0.018778 | 0.018778 | 0.0 | 2.08 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.08 Other | | 0.1095 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1358644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358644 -396.16432 -396.16432 -14.240235 196.57323 -57.72269 -181.57124 -396.16432 0 1358700 -396.16459 -396.16459 -2.5840552 -1.3128973 -2.2492464 -4.1900221 -396.16459 0 1358800 -396.16459 -396.16459 -0.10021762 0.57131064 -0.37331487 -0.49864863 -396.16459 0 1358900 -396.16459 -396.16459 0.05625321 0.064725293 0.12466691 -0.020632576 -396.16459 0 1358936 -396.16459 -396.16459 -0.001189008 -0.0033398865 -0.014920338 0.0146932 -396.16459 0 Loop time of 0.365995 on 1 procs for 292 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.16432418 -396.164594233 -396.164594233 Force two-norm initial, final = 0.245348 1.98206e-05 Force max component initial, final = 0.171712 1.30332e-05 Final line search alpha, max atom move = 1 1.30332e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30846 | 0.30846 | 0.30846 | 0.0 | 84.28 Neigh | 0.012067 | 0.012067 | 0.012067 | 0.0 | 3.30 Comm | 0.0080988 | 0.0080988 | 0.0080988 | 0.0 | 2.21 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.08 Other | | 0.03704 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358936 -396.21341 -396.21341 -80.790917 153.80143 -69.514223 -326.65996 -396.21341 0 1359000 -396.21415 -396.21415 -27.627908 -51.97165 -48.742823 17.83075 -396.21415 0 1359100 -396.21417 -396.21417 3.0842961 2.4895766 4.635528 2.1277837 -396.21417 0 1359200 -396.21417 -396.21417 -0.00093376141 -5.1644729e-06 -0.0018435367 -0.0009525831 -396.21417 0 1359268 -396.21417 -396.21417 6.8183506e-05 -3.79499e-05 0.00014207269 0.00010042773 -396.21417 0 Loop time of 0.336546 on 1 procs for 332 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.213406844 -396.214174444 -396.214174444 Force two-norm initial, final = 0.333636 5.75002e-07 Force max component initial, final = 0.285332 1.33118e-07 Final line search alpha, max atom move = 1 1.33118e-07 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28121 | 0.28121 | 0.28121 | 0.0 | 83.56 Neigh | 0.016623 | 0.016623 | 0.016623 | 0.0 | 4.94 Comm | 0.009774 | 0.009774 | 0.009774 | 0.0 | 2.90 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.09 Other | | 0.02857 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 35 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 : 1359268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359268 -396.28029 -396.28029 -112.75725 176.59781 -73.024324 -441.84523 -396.28029 0 1359300 -396.28139 -396.28139 15.604694 28.928929 -11.858311 29.743465 -396.28139 0 1359400 -396.28161 -396.28161 -0.3306138 -0.16358456 -0.17474144 -0.65351541 -396.28161 0 1359500 -396.28161 -396.28161 -0.96039677 -2.1408491 -0.16056999 -0.57977121 -396.28161 0 1359600 -396.28161 -396.28161 -0.0022310222 -0.0015642539 -0.0023906402 -0.0027381726 -396.28161 0 1359700 -396.28161 -396.28161 1.6813718e-10 -5.2550624e-07 -1.1425727e-06 1.6685833e-06 -396.28161 0 1359781 -396.28161 -396.28161 -8.0891516e-09 -9.4408284e-09 -6.6312559e-09 -8.1953705e-09 -396.28161 0 Loop time of 0.637797 on 1 procs for 513 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.280288007 -396.281612315 -396.281612315 Force two-norm initial, final = 0.436457 1.73494e-11 Force max component initial, final = 0.385895 8.24295e-12 Final line search alpha, max atom move = 1 8.24295e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52111 | 0.52111 | 0.52111 | 0.0 | 81.70 Neigh | 0.031149 | 0.031149 | 0.031149 | 0.0 | 4.88 Comm | 0.026354 | 0.026354 | 0.026354 | 0.0 | 4.13 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.09 Other | | 0.05853 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359781 -396.36072 -396.36072 -88.683115 303.13385 -78.121318 -491.06188 -396.36072 0 1359800 -396.36209 -396.36209 -5.0020115 -91.137204 31.245512 44.885657 -396.36209 0 1359900 -396.36232 -396.36232 2.2816496 1.0150065 3.267764 2.5621783 -396.36232 0 1360000 -396.36232 -396.36232 0.84584262 1.7099995 1.6514658 -0.82393739 -396.36232 0 1360100 -396.36232 -396.36232 0.85151229 1.2468616 0.4566812 0.85099409 -396.36232 0 1360200 -396.36233 -396.36233 0.33865571 0.3895733 0.34054396 0.28584987 -396.36233 0 1360300 -396.36233 -396.36233 0.19109689 0.79878926 -0.14470605 -0.080792542 -396.36233 0 1360400 -396.36233 -396.36233 0.1807657 0.071863603 0.29497498 0.17545851 -396.36233 0 1360500 -396.36233 -396.36233 -0.10369504 -0.10562877 -0.10290486 -0.10255148 -396.36233 0 1360600 -396.36233 -396.36233 -1.8506157e-05 -2.1257026e-05 -2.5418789e-05 -8.8426546e-06 -396.36233 0 1360653 -396.36233 -396.36233 -6.5761775e-06 -3.0321873e-05 -3.9482811e-05 5.0076152e-05 -396.36233 0 Loop time of 0.972704 on 1 procs for 872 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 = -396.360716271 -396.362325871 -396.362325871 Force two-norm initial, final = 0.524679 6.18705e-08 Force max component initial, final = 0.428804 4.37342e-08 Final line search alpha, max atom move = 1 4.37342e-08 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84301 | 0.84301 | 0.84301 | 0.0 | 86.67 Neigh | 0.026231 | 0.026231 | 0.026231 | 0.0 | 2.70 Comm | 0.024956 | 0.024956 | 0.024956 | 0.0 | 2.57 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.09 Other | | 0.07746 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360653 -396.4478 -396.4478 -51.235618 403.22377 -106.37821 -450.55242 -396.4478 0 1360700 -396.44909 -396.44909 0.4805103 3.1972706 3.1237162 -4.8794559 -396.44909 0 1360800 -396.44911 -396.44911 -3.0156849 -1.8941892 -3.7850077 -3.3678578 -396.44911 0 1360900 -396.44911 -396.44911 -3.0350485 -2.9043196 -3.92228 -2.278546 -396.44911 0 1361000 -396.44912 -396.44912 -2.8684041 -4.2363573 -0.1061242 -4.2627308 -396.44912 0 1361100 -396.44912 -396.44912 0.079109009 0.33559022 -0.05623336 -0.042029831 -396.44912 0 1361200 -396.44912 -396.44912 0.17094727 0.19386734 0.22478911 0.094185344 -396.44912 0 1361300 -396.44912 -396.44912 0.28636623 0.14781692 0.43653935 0.27474241 -396.44912 0 1361400 -396.44912 -396.44912 -0.027796062 -0.035918635 -0.025400441 -0.022069109 -396.44912 0 1361500 -396.44912 -396.44912 -0.0064762082 -0.011600474 0.065341876 -0.073170027 -396.44912 0 1361600 -396.44912 -396.44912 -0.027129567 -0.027916234 -0.032581257 -0.020891209 -396.44912 0 1361700 -396.44912 -396.44912 -0.00020145868 -0.001317176 -0.00098535692 0.0016981568 -396.44912 0 1361800 -396.44912 -396.44912 4.5508925e-07 1.0611914e-05 2.8207238e-07 -9.5287189e-06 -396.44912 0 1361900 -396.44912 -396.44912 -2.9325802e-09 3.8514029e-09 4.0375142e-09 -1.6686658e-08 -396.44912 0 1361910 -396.44912 -396.44912 -2.1932476e-08 -2.3011717e-08 -5.8827889e-09 -3.690292e-08 -396.44912 0 Loop time of 2.15113 on 1 procs for 1257 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.447804838 -396.449119227 -396.449119227 Force two-norm initial, final = 0.54944 4.23668e-11 Force max component initial, final = 0.393367 3.22249e-11 Final line search alpha, max atom move = 1 3.22249e-11 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8726 | 1.8726 | 1.8726 | 0.0 | 87.05 Neigh | 0.017747 | 0.017747 | 0.017747 | 0.0 | 0.82 Comm | 0.060753 | 0.060753 | 0.060753 | 0.0 | 2.82 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0013607 | 0.0013607 | 0.0013607 | 0.0 | 0.06 Other | | 0.1983 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361910 -396.52982 -396.52982 62.670756 516.43107 -145.58317 -182.83563 -396.52982 0 1362000 -396.53013 -396.53013 0.31041788 0.59109335 0.010291217 0.32986907 -396.53013 0 1362100 -396.53013 -396.53013 0.50210395 0.6045255 0.29545401 0.60633234 -396.53013 0 1362200 -396.53013 -396.53013 0.24399053 0.29574209 0.28149763 0.15473187 -396.53013 0 1362300 -396.53013 -396.53013 -0.13220227 -0.19717182 -0.026481862 -0.17295311 -396.53013 0 1362400 -396.53013 -396.53013 0.0010417974 0.00062277523 0.0010482614 0.0014543555 -396.53013 0 1362488 -396.53013 -396.53013 8.4381105e-06 8.5053734e-06 5.8972863e-06 1.0911672e-05 -396.53013 0 Loop time of 0.817748 on 1 procs for 578 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.529816814 -396.530127754 -396.530127754 Force two-norm initial, final = 0.49769 1.42134e-08 Force max component initial, final = 0.450839 9.52734e-09 Final line search alpha, max atom move = 1 9.52734e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71075 | 0.71075 | 0.71075 | 0.0 | 86.92 Neigh | 0.013619 | 0.013619 | 0.013619 | 0.0 | 1.67 Comm | 0.018275 | 0.018275 | 0.018275 | 0.0 | 2.23 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.07 Other | | 0.0744 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1362488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362488 -396.59341 -396.59341 109.80006 521.17368 -190.22787 -1.5456294 -396.59341 0 1362500 -396.59351 -396.59351 0.1568282 -8.1855852 7.3597583 1.2963115 -396.59351 0 1362600 -396.59351 -396.59351 -0.25744603 -0.19798212 -0.31019186 -0.2641641 -396.59351 0 1362700 -396.59351 -396.59351 -0.13841353 -0.16959363 -0.13284651 -0.11280044 -396.59351 0 1362800 -396.59351 -396.59351 0.0097873403 0.037496648 -0.024549516 0.016414889 -396.59351 0 1362900 -396.59351 -396.59351 7.2974539e-05 -0.0017653317 0.0010284163 0.00095583901 -396.59351 0 1363000 -396.59351 -396.59351 1.2664457e-08 8.4355589e-09 2.1193217e-08 8.3645953e-09 -396.59351 0 1363023 -396.59351 -396.59351 -1.9952092e-08 -4.965452e-08 -1.1735001e-08 1.5332451e-09 -396.59351 0 Loop time of 1.09834 on 1 procs for 535 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.593406697 -396.593506423 -396.593506423 Force two-norm initial, final = 0.4844 6.37522e-11 Force max component initial, final = 0.454992 4.33376e-11 Final line search alpha, max atom move = 1 4.33376e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91071 | 0.91071 | 0.91071 | 0.0 | 82.92 Neigh | 0.013837 | 0.013837 | 0.013837 | 0.0 | 1.26 Comm | 0.045014 | 0.045014 | 0.045014 | 0.0 | 4.10 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.05 Other | | 0.1281 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1363023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363023 -396.63404 -396.63404 77.350085 417.60975 -219.83915 34.279653 -396.63404 0 1363100 -396.63412 -396.63412 -0.016274979 0.033935508 -0.28719417 0.20443372 -396.63412 0 1363147 -396.63412 -396.63412 -0.10005575 -0.19931514 -0.068562782 -0.032289318 -396.63412 0 Loop time of 0.192257 on 1 procs for 124 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 = -396.634037768 -396.634115778 -396.634115778 Force two-norm initial, final = 0.413224 0.000192539 Force max component initial, final = 0.364607 0.000173979 Final line search alpha, max atom move = 1 0.000173979 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17844 | 0.17844 | 0.17844 | 0.0 | 92.81 Neigh | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.42 Comm | 0.0031695 | 0.0031695 | 0.0031695 | 0.0 | 1.65 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.09 Other | | 0.009655 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363147 -396.65201 -396.65201 42.208626 300.7712 -207.13202 32.986692 -396.65201 0 1363200 -396.65206 -396.65206 -0.18752125 1.1469038 -0.64646016 -1.0630074 -396.65206 0 1363300 -396.65206 -396.65206 0.084570417 0.11353506 0.075975774 0.06420042 -396.65206 0 1363400 -396.65206 -396.65206 0.0031883368 3.8056456e-05 -0.0020060506 0.011533004 -396.65206 0 1363500 -396.65206 -396.65206 7.1662536e-05 0.0013321187 -0.0041987699 0.0030816388 -396.65206 0 1363600 -396.65206 -396.65206 2.1833419e-06 1.9025466e-06 3.0022315e-06 1.6452475e-06 -396.65206 0 1363700 -396.65206 -396.65206 -3.7861278e-09 -5.8354626e-09 -1.0294047e-09 -4.493516e-09 -396.65206 0 1363758 -396.65206 -396.65206 -2.0936937e-09 -1.4391848e-09 -3.2856877e-09 -1.5562085e-09 -396.65206 0 Loop time of 0.655765 on 1 procs for 611 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 = -396.652013777 -396.652064835 -396.652064835 Force two-norm initial, final = 0.320277 4.361e-12 Force max component initial, final = 0.262612 2.86946e-12 Final line search alpha, max atom move = 1 2.86946e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58644 | 0.58644 | 0.58644 | 0.0 | 89.43 Neigh | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.12 Comm | 0.015926 | 0.015926 | 0.015926 | 0.0 | 2.43 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.09 Other | | 0.0519 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363758 -396.64919 -396.64919 28.792127 187.09388 -166.79326 66.075761 -396.64919 0 1363800 -396.64924 -396.64924 0.95640468 10.283094 3.4266674 -10.840548 -396.64924 0 1363900 -396.64924 -396.64924 -1.1054485 -3.703525 -2.7965396 3.1837191 -396.64924 0 1364000 -396.64924 -396.64924 -0.22122364 -0.074349501 0.46533583 -1.0546572 -396.64924 0 1364100 -396.64924 -396.64924 -0.92817749 -1.7654333 -1.2020589 0.18295972 -396.64924 0 1364200 -396.64924 -396.64924 -5.2214363e-05 0.0036137185 0.018615949 -0.022386311 -396.64924 0 1364300 -396.64924 -396.64924 -2.5882179e-05 -0.00029548613 -0.0006383922 0.00085623179 -396.64924 0 1364400 -396.64924 -396.64924 -1.5530833e-08 7.4304637e-07 1.1496587e-06 -1.9392976e-06 -396.64924 0 1364500 -396.64924 -396.64924 -9.5870714e-07 -7.3087634e-07 -1.4928459e-06 -6.5239918e-07 -396.64924 0 1364585 -396.64924 -396.64924 1.0432363e-08 1.2525912e-08 9.0083825e-09 9.762795e-09 -396.64924 0 Loop time of 0.922049 on 1 procs for 827 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 = -396.649193809 -396.649243938 -396.649243938 Force two-norm initial, final = 0.226923 1.65267e-11 Force max component initial, final = 0.163363 1.09361e-11 Final line search alpha, max atom move = 1 1.09361e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81134 | 0.81134 | 0.81134 | 0.0 | 87.99 Neigh | 0.0176 | 0.0176 | 0.0176 | 0.0 | 1.91 Comm | 0.022023 | 0.022023 | 0.022023 | 0.0 | 2.39 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.09 Other | | 0.07012 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1364585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364585 -396.6267 -396.6267 33.247209 74.085424 -115.26936 140.92556 -396.6267 0 1364600 -396.62679 -396.62679 -13.095106 12.201646 -65.782091 14.295126 -396.62679 0 1364700 -396.62681 -396.62681 -0.13194199 -0.3995515 -0.37867055 0.38239606 -396.62681 0 1364800 -396.62681 -396.62681 -0.02616552 -0.029247056 -0.14378711 0.094537611 -396.62681 0 1364900 -396.62681 -396.62681 0.10714481 0.19655105 0.16573143 -0.040848048 -396.62681 0 1365000 -396.62681 -396.62681 -0.00011460338 -0.0027299335 -0.0023202536 0.004706377 -396.62681 0 1365002 -396.62681 -396.62681 0.028575043 0.038926657 0.018369159 0.028429315 -396.62681 0 Loop time of 0.581949 on 1 procs for 417 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.62670325 -396.626813936 -396.626813936 Force two-norm initial, final = 0.174358 4.50969e-05 Force max component initial, final = 0.123054 3.39905e-05 Final line search alpha, max atom move = 1 3.39905e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50291 | 0.50291 | 0.50291 | 0.0 | 86.42 Neigh | 0.01403 | 0.01403 | 0.01403 | 0.0 | 2.41 Comm | 0.011557 | 0.011557 | 0.011557 | 0.0 | 1.99 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.07 Other | | 0.05296 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1365002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365002 -396.58439 -396.58439 29.74742 -50.294263 -63.786914 203.32344 -396.58439 0 1365100 -396.58457 -396.58457 -0.72600997 -1.2165514 1.1651939 -2.1266724 -396.58457 0 1365200 -396.58457 -396.58457 -1.0577082 0.67801024 -2.9967768 -0.85435793 -396.58457 0 1365300 -396.58457 -396.58457 0.68782943 0.10389314 1.4710192 0.48857597 -396.58457 0 1365400 -396.58457 -396.58457 0.42001123 -0.10038682 0.54727187 0.81314865 -396.58457 0 1365500 -396.58457 -396.58457 0.014368892 -0.011910601 0.024209337 0.03080794 -396.58457 0 1365600 -396.58457 -396.58457 -0.00095935809 -0.0034960845 -0.00095760523 0.0015756155 -396.58457 0 1365700 -396.58457 -396.58457 -0.0009921957 -0.0015070468 -0.0014812658 1.1725545e-05 -396.58457 0 1365800 -396.58457 -396.58457 8.0935053e-08 -3.1588761e-07 -3.1001015e-07 8.6870292e-07 -396.58457 0 1365898 -396.58457 -396.58457 -3.3425051e-08 -2.046144e-08 -3.8674511e-08 -4.1139201e-08 -396.58457 0 Loop time of 1.0794 on 1 procs for 896 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.584393227 -396.584568098 -396.584568098 Force two-norm initial, final = 0.195491 5.34642e-11 Force max component initial, final = 0.177548 3.5921e-11 Final line search alpha, max atom move = 1 3.5921e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9381 | 0.9381 | 0.9381 | 0.0 | 86.91 Neigh | 0.023576 | 0.023576 | 0.023576 | 0.0 | 2.18 Comm | 0.026852 | 0.026852 | 0.026852 | 0.0 | 2.49 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.09 Other | | 0.08974 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1365898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365898 -396.52111 -396.52111 17.052409 -178.23445 -17.612005 247.00369 -396.52111 0 1365900 -396.52114 -396.52114 33.83242 42.123007 44.837596 14.536658 -396.52114 0 1366000 -396.52134 -396.52134 1.5097871 1.9109575 0.40399598 2.2144078 -396.52134 0 1366100 -396.52134 -396.52134 1.4883529 1.4872284 2.0039505 0.97387985 -396.52134 0 1366200 -396.52134 -396.52134 0.57600753 0.76233036 0.30617379 0.65951846 -396.52134 0 1366300 -396.52134 -396.52134 -0.097896171 -0.13265642 -0.012096053 -0.14893604 -396.52134 0 1366400 -396.52134 -396.52134 0.0021413192 -0.006215345 0.0022319686 0.010407334 -396.52134 0 1366500 -396.52134 -396.52134 -0.0014938721 0.00022683234 0.0015415269 -0.0062499756 -396.52134 0 1366600 -396.52134 -396.52134 -0.0010730499 -0.0017243664 -0.0032203723 0.0017255889 -396.52134 0 1366700 -396.52134 -396.52134 -3.2773493e-07 5.0996253e-07 3.8804051e-07 -1.8812078e-06 -396.52134 0 1366744 -396.52134 -396.52134 -6.9934251e-09 -9.2448269e-09 -8.7093139e-09 -3.0261345e-09 -396.52134 0 Loop time of 1.09242 on 1 procs for 846 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 = -396.521108134 -396.521339323 -396.521339323 Force two-norm initial, final = 0.270764 1.3065e-11 Force max component initial, final = 0.215699 8.07449e-12 Final line search alpha, max atom move = 1 8.07449e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.967 | 0.967 | 0.967 | 0.0 | 88.52 Neigh | 0.015871 | 0.015871 | 0.015871 | 0.0 | 1.45 Comm | 0.025349 | 0.025349 | 0.025349 | 0.0 | 2.32 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.08 Other | | 0.08311 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1366744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366744 -396.43644 -396.43644 27.64362 -276.51805 24.944445 334.50446 -396.43644 0 1366800 -396.43689 -396.43689 1.5579298 -4.5521303 0.86127496 8.3646449 -396.43689 0 1366900 -396.4369 -396.4369 -0.32043994 -0.13976815 -0.23264617 -0.5889055 -396.4369 0 1367000 -396.4369 -396.4369 -0.034220294 -0.086500066 -0.028473148 0.012312331 -396.4369 0 1367100 -396.4369 -396.4369 -0.00087384902 0.04650988 0.005051147 -0.054182574 -396.4369 0 1367200 -396.4369 -396.4369 -1.7300677e-06 -6.3138765e-05 7.2285726e-05 -1.4337164e-05 -396.4369 0 1367300 -396.4369 -396.4369 3.5942719e-07 3.5855915e-07 5.8403335e-07 1.3568908e-07 -396.4369 0 1367360 -396.4369 -396.4369 1.0680145e-09 2.5288588e-09 -1.267989e-09 1.9431737e-09 -396.4369 0 Loop time of 0.784577 on 1 procs for 616 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 = -396.436435418 -396.436903162 -396.436903162 Force two-norm initial, final = 0.386534 5.38292e-12 Force max component initial, final = 0.292118 2.20896e-12 Final line search alpha, max atom move = 1 2.20896e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66073 | 0.66073 | 0.66073 | 0.0 | 84.21 Neigh | 0.012317 | 0.012317 | 0.012317 | 0.0 | 1.57 Comm | 0.035344 | 0.035344 | 0.035344 | 0.0 | 4.50 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.08 Other | | 0.07534 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367360 -396.33417 -396.33417 84.691461 -324.53383 60.376885 518.23133 -396.33417 0 1367400 -396.33549 -396.33549 -31.046981 -22.601866 -32.108372 -38.430706 -396.33549 0 1367500 -396.33555 -396.33555 -6.6453249 -5.5877735 -8.9257471 -5.4224542 -396.33555 0 1367600 -396.33555 -396.33555 0.28030664 0.45064393 0.25879053 0.13148546 -396.33555 0 1367700 -396.33555 -396.33555 0.56920891 0.47512511 1.1729814 0.059520176 -396.33555 0 1367800 -396.33555 -396.33555 0.11731412 0.021080221 0.25379917 0.07706298 -396.33555 0 1367900 -396.33555 -396.33555 0.00034746618 0.000488288 0.00049086016 6.3250393e-05 -396.33555 0 1368000 -396.33555 -396.33555 1.0235333e-08 8.3833117e-08 1.3408932e-07 -1.8721644e-07 -396.33555 0 1368091 -396.33555 -396.33555 8.796082e-09 3.7018417e-09 3.190084e-08 -9.2144354e-09 -396.33555 0 Loop time of 1.09601 on 1 procs for 731 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.334165863 -396.335550882 -396.335550882 Force two-norm initial, final = 0.552093 3.09303e-11 Force max component initial, final = 0.452578 2.78593e-11 Final line search alpha, max atom move = 1 2.78593e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94224 | 0.94224 | 0.94224 | 0.0 | 85.97 Neigh | 0.028579 | 0.028579 | 0.028579 | 0.0 | 2.61 Comm | 0.038857 | 0.038857 | 0.038857 | 0.0 | 3.55 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.07 Other | | 0.08538 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368091 -396.22397 -396.22397 120.96762 -364.73441 69.90891 657.72836 -396.22397 0 1368100 -396.22585 -396.22585 -160.49999 -209.06678 93.981302 -366.4145 -396.22585 0 1368200 -396.22645 -396.22645 -0.56878574 -0.643907 -0.45506254 -0.60738767 -396.22645 0 1368300 -396.22645 -396.22645 0.019554576 -0.03592665 0.045431261 0.049159117 -396.22645 0 1368400 -396.22645 -396.22645 -3.6720722e-05 0.0038669989 -0.0031383334 -0.00083882776 -396.22645 0 1368430 -396.22645 -396.22645 -0.00043121981 1.1973962e-05 -0.00031607471 -0.00098955869 -396.22645 0 Loop time of 0.555924 on 1 procs for 339 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 = -396.223969118 -396.226453773 -396.226453773 Force two-norm initial, final = 0.683035 9.09383e-07 Force max component initial, final = 0.574456 8.64115e-07 Final line search alpha, max atom move = 1 8.64115e-07 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4411 | 0.4411 | 0.4411 | 0.0 | 79.35 Neigh | 0.031916 | 0.031916 | 0.031916 | 0.0 | 5.74 Comm | 0.021383 | 0.021383 | 0.021383 | 0.0 | 3.85 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.06 Other | | 0.06109 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1368430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368430 -396.11407 -396.11407 105.38843 -368.79198 70.30287 614.6544 -396.11407 0 1368500 -396.1164 -396.1164 34.253459 55.571247 49.094048 -1.904919 -396.1164 0 1368600 -396.11642 -396.11642 0.92128932 -0.66501269 1.0922976 2.3365831 -396.11642 0 1368700 -396.11642 -396.11642 -0.25773946 -0.69001818 -0.33729377 0.25409355 -396.11642 0 1368800 -396.11642 -396.11642 -0.063788097 -0.036331527 -0.11542824 -0.039604526 -396.11642 0 1368900 -396.11642 -396.11642 -0.001907412 -0.0025632147 -0.0022264746 -0.0009325466 -396.11642 0 1369000 -396.11642 -396.11642 -7.8769545e-05 -0.00026373431 6.9622941e-05 -4.2197266e-05 -396.11642 0 1369100 -396.11642 -396.11642 -1.6594956e-06 -3.6576564e-06 -4.3330141e-06 3.0121836e-06 -396.11642 0 1369200 -396.11642 -396.11642 7.3224414e-10 -3.3151356e-10 -9.6846164e-09 1.2212862e-08 -396.11642 0 1369230 -396.11642 -396.11642 1.8948119e-08 3.3265449e-08 1.124509e-08 1.2333817e-08 -396.11642 0 Loop time of 1.0736 on 1 procs for 800 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 = -396.114074699 -396.116418354 -396.116418354 Force two-norm initial, final = 0.652604 3.93307e-11 Force max component initial, final = 0.536908 2.90693e-11 Final line search alpha, max atom move = 1 2.90693e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9379 | 0.9379 | 0.9379 | 0.0 | 87.36 Neigh | 0.03291 | 0.03291 | 0.03291 | 0.0 | 3.07 Comm | 0.022769 | 0.022769 | 0.022769 | 0.0 | 2.12 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.07 Other | | 0.07911 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 67 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 : 1369230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369230 -396.00948 -396.00948 116.28272 -289.88577 76.571532 562.1624 -396.00948 0 1369300 -396.01153 -396.01153 6.3091742 8.9727661 6.645649 3.3091076 -396.01153 0 1369400 -396.01154 -396.01154 -0.091605471 0.11036255 -0.12149553 -0.26368344 -396.01154 0 1369500 -396.01154 -396.01154 -0.2187394 0.41547915 -0.37271532 -0.69898203 -396.01154 0 1369600 -396.01154 -396.01154 -0.19128076 0.21036295 -0.5890844 -0.19512083 -396.01154 0 1369700 -396.01154 -396.01154 -0.00075055584 0.0011746986 -0.0015921861 -0.00183418 -396.01154 0 1369800 -396.01154 -396.01154 3.1669169e-06 2.3287769e-06 6.4576901e-06 7.1428367e-07 -396.01154 0 1369900 -396.01154 -396.01154 1.0326292e-07 -4.6647366e-08 7.7994231e-08 2.7844188e-07 -396.01154 0 1370000 -396.01154 -396.01154 3.0206197e-10 5.7598418e-09 -3.701549e-09 -1.1521069e-09 -396.01154 0 1370026 -396.01154 -396.01154 -2.1890152e-10 4.569052e-09 3.1846281e-10 -5.5442194e-09 -396.01154 0 Loop time of 1.289 on 1 procs for 796 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.009481416 -396.011539117 -396.011539117 Force two-norm initial, final = 0.579634 6.63591e-12 Force max component initial, final = 0.49112 4.84302e-12 Final line search alpha, max atom move = 1 4.84302e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1369 | 1.1369 | 1.1369 | 0.0 | 88.20 Neigh | 0.048657 | 0.048657 | 0.048657 | 0.0 | 3.77 Comm | 0.034728 | 0.034728 | 0.034728 | 0.0 | 2.69 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.06 Other | | 0.06774 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370026 -395.91693 -395.91693 119.72739 -211.19095 68.519936 501.85318 -395.91693 0 1370100 -395.91855 -395.91855 42.982026 19.891894 97.009736 12.044447 -395.91855 0 1370200 -395.91858 -395.91858 -1.8360281 -3.0877425 -0.31339272 -2.1069489 -395.91858 0 1370300 -395.91858 -395.91858 -1.2109796 -0.11821099 -1.7817704 -1.7329573 -395.91858 0 1370400 -395.91858 -395.91858 -0.0026841173 0.0027119637 0.024937881 -0.035702197 -395.91858 0 1370500 -395.91858 -395.91858 -3.0033708e-06 -0.0003658338 -0.00022175179 0.00057857548 -395.91858 0 1370510 -395.91858 -395.91858 0.0032852887 0.003427206 0.0032348311 0.0031938289 -395.91858 0 Loop time of 0.903454 on 1 procs for 484 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.916931479 -395.918582635 -395.918582635 Force two-norm initial, final = 0.500055 5.27427e-06 Force max component initial, final = 0.438499 2.99545e-06 Final line search alpha, max atom move = 1 2.99545e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77719 | 0.77719 | 0.77719 | 0.0 | 86.02 Neigh | 0.032148 | 0.032148 | 0.032148 | 0.0 | 3.56 Comm | 0.01501 | 0.01501 | 0.01501 | 0.0 | 1.66 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.05 Other | | 0.07852 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370510 -395.84161 -395.84161 80.629932 -222.8514 52.299998 412.4412 -395.84161 0 1370600 -395.84267 -395.84267 2.0146725 2.3248681 2.4494653 1.2696842 -395.84267 0 1370700 -395.84267 -395.84267 0.17545252 0.1921814 0.27834638 0.055829781 -395.84267 0 1370800 -395.84267 -395.84267 -0.0011768945 -0.0013394475 0.0026420533 -0.0048332893 -395.84267 0 1370899 -395.84267 -395.84267 8.8951846e-07 5.3928208e-05 4.7104798e-05 -9.836445e-05 -395.84267 0 Loop time of 0.770855 on 1 procs for 389 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.841609377 -395.842674606 -395.842674606 Force two-norm initial, final = 0.426571 1.06583e-07 Force max component initial, final = 0.360433 8.59539e-08 Final line search alpha, max atom move = 1 8.59539e-08 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66491 | 0.66491 | 0.66491 | 0.0 | 86.26 Neigh | 0.018334 | 0.018334 | 0.018334 | 0.0 | 2.38 Comm | 0.011194 | 0.011194 | 0.011194 | 0.0 | 1.45 Output | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.01 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.05 Other | | 0.07598 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370899 -395.78504 -395.78504 11.005082 -309.36073 41.65042 300.72556 -395.78504 0 1370900 -395.7851 -395.7851 -20.566065 -30.227731 25.395071 -56.865535 -395.7851 0 1371000 -395.78555 -395.78555 0.54826953 1.454075 2.11436 -1.9236265 -395.78555 0 1371100 -395.78555 -395.78555 0.8134374 0.39435591 -0.60127287 2.6472292 -395.78555 0 1371200 -395.78555 -395.78555 -0.23826652 -0.50221982 -0.49078484 0.27820509 -395.78555 0 1371300 -395.78555 -395.78555 0.049874393 0.16141996 0.071403002 -0.083199781 -395.78555 0 1371400 -395.78555 -395.78555 8.4041422e-07 2.6866766e-05 -7.9164774e-05 5.4819251e-05 -395.78555 0 1371500 -395.78555 -395.78555 1.2518118e-07 3.9919308e-07 2.1461026e-07 -2.3825979e-07 -395.78555 0 1371582 -395.78555 -395.78555 3.8213396e-09 7.1869948e-09 -3.0939694e-10 4.5864208e-09 -395.78555 0 Loop time of 1.12187 on 1 procs for 683 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.785040637 -395.785550742 -395.785550742 Force two-norm initial, final = 0.385231 1.15412e-11 Force max component initial, final = 0.270387 6.28313e-12 Final line search alpha, max atom move = 1 6.28313e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0022 | 1.0022 | 1.0022 | 0.0 | 89.34 Neigh | 0.031786 | 0.031786 | 0.031786 | 0.0 | 2.83 Comm | 0.030675 | 0.030675 | 0.030675 | 0.0 | 2.73 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.06 Other | | 0.05639 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1371582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371582 -395.74822 -395.74822 1.6851814 -250.71598 33.892166 221.87936 -395.74822 0 1371600 -395.74841 -395.74841 24.349599 23.631882 57.163897 -7.7469812 -395.74841 0 1371700 -395.74845 -395.74845 -1.711201 0.51806192 -3.3682326 -2.2834322 -395.74845 0 1371800 -395.74845 -395.74845 0.071499448 -0.18890113 0.062861853 0.34053762 -395.74845 0 1371900 -395.74845 -395.74845 -0.21409295 -0.2962095 -0.29079215 -0.055277195 -395.74845 0 1372000 -395.74845 -395.74845 0.0041521453 -0.00013871082 -0.012503655 0.025098801 -395.74845 0 1372100 -395.74845 -395.74845 1.8050092e-05 2.1790664e-05 2.0404791e-05 1.1954821e-05 -395.74845 0 1372200 -395.74845 -395.74845 -4.3567982e-08 -9.8643298e-08 -6.9147104e-08 3.7086455e-08 -395.74845 0 1372269 -395.74845 -395.74845 8.4099601e-09 4.5686896e-09 1.4051136e-08 6.610055e-09 -395.74845 0 Loop time of 1.03177 on 1 procs for 687 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 = -395.748224072 -395.748447409 -395.748447409 Force two-norm initial, final = 0.296913 1.46822e-11 Force max component initial, final = 0.219144 1.22816e-11 Final line search alpha, max atom move = 1 1.22816e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83887 | 0.83887 | 0.83887 | 0.0 | 81.30 Neigh | 0.016928 | 0.016928 | 0.016928 | 0.0 | 1.64 Comm | 0.018937 | 0.018937 | 0.018937 | 0.0 | 1.84 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.06 Other | | 0.1563 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1372269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372269 -395.73358 -395.73358 34.485386 -79.807583 24.252429 159.01131 -395.73358 0 1372300 -395.73365 -395.73365 1.4484542 13.144182 3.6334985 -12.432318 -395.73365 0 1372400 -395.73366 -395.73366 0.55141101 1.5011256 -1.1301493 1.2832567 -395.73366 0 1372500 -395.73366 -395.73366 0.0073760882 -0.51039525 -0.62035359 1.1528771 -395.73366 0 1372600 -395.73366 -395.73366 -0.19607275 -0.11324981 -0.44700102 -0.027967426 -395.73366 0 1372700 -395.73366 -395.73366 3.6839365e-05 0.0007279215 -2.1884951e-05 -0.00059551845 -395.73366 0 1372800 -395.73366 -395.73366 -2.3151996e-05 6.7660922e-06 -8.4277644e-05 8.0555626e-06 -395.73366 0 1372900 -395.73366 -395.73366 -1.6167893e-09 -4.9760037e-09 -1.085616e-09 1.2112518e-09 -395.73366 0 1372971 -395.73366 -395.73366 2.572719e-09 2.8322725e-09 2.530054e-09 2.3558305e-09 -395.73366 0 Loop time of 1.0193 on 1 procs for 702 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 = -395.733584578 -395.733661548 -395.733661548 Force two-norm initial, final = 0.158213 4.63026e-12 Force max component initial, final = 0.138993 2.47598e-12 Final line search alpha, max atom move = 1 2.47598e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87327 | 0.87327 | 0.87327 | 0.0 | 85.67 Neigh | 0.027722 | 0.027722 | 0.027722 | 0.0 | 2.72 Comm | 0.030934 | 0.030934 | 0.030934 | 0.0 | 3.03 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.06 Other | | 0.08658 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1372971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372971 -395.74248 -395.74248 67.959063 110.34816 12.345026 81.184005 -395.74248 0 1373000 -395.7425 -395.7425 0.46981304 0.49807665 1.1812773 -0.26991487 -395.7425 0 1373100 -395.7425 -395.7425 -0.58612539 -0.92821986 -0.27631743 -0.55383889 -395.7425 0 1373200 -395.7425 -395.7425 -0.012739739 -0.028959556 -0.0040296185 -0.0052300421 -395.7425 0 1373300 -395.7425 -395.7425 -0.0062948629 -0.01007271 -0.00040748777 -0.0084043909 -395.7425 0 1373400 -395.7425 -395.7425 2.9751074e-08 -8.7131588e-07 -7.068559e-07 1.667425e-06 -395.7425 0 1373500 -395.7425 -395.7425 1.0748644e-09 4.6884112e-09 -3.746076e-09 2.282258e-09 -395.7425 0 1373544 -395.7425 -395.7425 3.2241029e-09 2.2366086e-09 1.6557676e-09 5.7799325e-09 -395.7425 0 Loop time of 0.728913 on 1 procs for 573 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.742479226 -395.742499995 -395.742499995 Force two-norm initial, final = 0.120981 5.80825e-12 Force max component initial, final = 0.0964612 5.05267e-12 Final line search alpha, max atom move = 1 5.05267e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63694 | 0.63694 | 0.63694 | 0.0 | 87.38 Neigh | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 0.21 Comm | 0.015048 | 0.015048 | 0.015048 | 0.0 | 2.06 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.07 Other | | 0.0747 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1373544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373544 -395.7744 -395.7744 69.579621 245.14885 -1.1136169 -35.296367 -395.7744 0 1373600 -395.7745 -395.7745 1.6565017 0.92996527 2.7856096 1.2539302 -395.7745 0 1373700 -395.7745 -395.7745 3.3985741 1.5491643 4.8348174 3.8117405 -395.7745 0 1373800 -395.77451 -395.77451 0.30913427 -0.39472386 0.56854811 0.75357857 -395.77451 0 1373900 -395.77451 -395.77451 -0.00025434026 -0.02695479 0.02590731 0.00028445921 -395.77451 0 1374000 -395.77451 -395.77451 -2.6550725e-05 -4.9161562e-05 -3.2045226e-06 -2.7286091e-05 -395.77451 0 1374100 -395.77451 -395.77451 1.1741404e-07 1.5813295e-07 7.6352344e-08 1.1775681e-07 -395.77451 0 1374180 -395.77451 -395.77451 -4.4647242e-10 -5.8046962e-10 -3.0315984e-09 2.2726508e-09 -395.77451 0 Loop time of 0.839988 on 1 procs for 636 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 = -395.774403304 -395.774505099 -395.774505099 Force two-norm initial, final = 0.219441 4.24312e-12 Force max component initial, final = 0.214308 2.65041e-12 Final line search alpha, max atom move = 1 2.65041e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73196 | 0.73196 | 0.73196 | 0.0 | 87.14 Neigh | 0.011054 | 0.011054 | 0.011054 | 0.0 | 1.32 Comm | 0.016727 | 0.016727 | 0.016727 | 0.0 | 1.99 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.07 Other | | 0.07958 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1374180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374180 -395.82819 -395.82819 2.0536961 236.93736 -18.863153 -211.91311 -395.82819 0 1374200 -395.82864 -395.82864 -1.896012 4.8845149 28.726158 -39.298709 -395.82864 0 1374300 -395.82869 -395.82869 0.50725196 1.6360837 2.4234064 -2.5377342 -395.82869 0 1374400 -395.82869 -395.82869 -0.70178369 -0.52127826 -0.50457357 -1.0794993 -395.82869 0 1374500 -395.82869 -395.82869 0.0012809584 0.0072452554 -0.005342985 0.0019406049 -395.82869 0 1374600 -395.82869 -395.82869 0.0008242504 0.00051883188 0.0011399741 0.00081394522 -395.82869 0 1374700 -395.82869 -395.82869 3.7189287e-08 3.3992032e-08 9.5166101e-08 -1.7590274e-08 -395.82869 0 1374800 -395.82869 -395.82869 1.6307185e-09 5.9380089e-09 1.2229519e-09 -2.2688054e-09 -395.82869 0 Loop time of 1.19259 on 1 procs for 620 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.828185621 -395.828693588 -395.828693588 Force two-norm initial, final = 0.287964 6.31641e-12 Force max component initial, final = 0.207134 5.19003e-12 Final line search alpha, max atom move = 1 5.19003e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0597 | 1.0597 | 1.0597 | 0.0 | 88.86 Neigh | 0.02572 | 0.02572 | 0.02572 | 0.0 | 2.16 Comm | 0.018456 | 0.018456 | 0.018456 | 0.0 | 1.55 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.06 Other | | 0.08788 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 52 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 : 1374800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374800 -395.9039 -395.9039 -112.09518 133.10435 -46.125281 -423.2646 -395.9039 0 1374900 -395.90529 -395.90529 -1.7661581 -0.59799899 2.6028366 -7.303312 -395.90529 0 1375000 -395.9053 -395.9053 0.72576721 0.69988515 -3.0447662 4.5221826 -395.9053 0 1375100 -395.9053 -395.9053 1.061767 -0.92268769 1.2455965 2.8623922 -395.9053 0 1375200 -395.9053 -395.9053 0.0082690496 -0.058674669 -0.51617551 0.59965733 -395.9053 0 1375300 -395.9053 -395.9053 -0.0013508098 -0.0063811616 -0.00077428589 0.003103018 -395.9053 0 1375400 -395.9053 -395.9053 -0.00022538688 -0.00014277744 -0.00031986945 -0.00021351375 -395.9053 0 1375438 -395.9053 -395.9053 -2.8339794e-06 1.4463237e-05 -6.2705309e-07 -2.2338122e-05 -395.9053 0 Loop time of 1.12179 on 1 procs for 638 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.903899901 -395.905303928 -395.905303928 Force two-norm initial, final = 0.407838 2.33844e-08 Force max component initial, final = 0.369996 1.9528e-08 Final line search alpha, max atom move = 1 1.9528e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93725 | 0.93725 | 0.93725 | 0.0 | 83.55 Neigh | 0.094901 | 0.094901 | 0.094901 | 0.0 | 8.46 Comm | 0.032178 | 0.032178 | 0.032178 | 0.0 | 2.87 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.06 Other | | 0.05663 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375438 -396.00037 -396.00037 -160.99947 157.85673 -69.675846 -571.17931 -396.00037 0 1375500 -396.00255 -396.00255 -23.177616 -43.029285 -16.036337 -10.467228 -396.00255 0 1375600 -396.00262 -396.00262 -1.4488829 -2.7004232 -0.87003121 -0.77619432 -396.00262 0 1375700 -396.00262 -396.00262 -1.2825667 -1.5021436 -1.5035142 -0.84204216 -396.00262 0 1375800 -396.00262 -396.00262 -1.2363597 -0.58697552 -1.2574291 -1.8646746 -396.00262 0 1375900 -396.00262 -396.00262 -0.054308286 0.062304229 -0.11530795 -0.10992114 -396.00262 0 1376000 -396.00262 -396.00262 -0.028391224 -0.014263621 0.0009691193 -0.071879169 -396.00262 0 1376100 -396.00262 -396.00262 -0.043867312 -0.053563058 -0.0090435374 -0.06899534 -396.00262 0 1376200 -396.00262 -396.00262 0.0013920646 0.0016003941 0.001143417 0.0014323826 -396.00262 0 1376300 -396.00262 -396.00262 -4.3404715e-07 2.158062e-08 -5.848944e-07 -7.3882766e-07 -396.00262 0 1376358 -396.00262 -396.00262 -4.6793233e-09 -1.2235551e-08 -4.2434219e-09 2.4410035e-09 -396.00262 0 Loop time of 1.74446 on 1 procs for 920 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.00036926 -396.002618861 -396.002618861 Force two-norm initial, final = 0.543218 1.34943e-11 Force max component initial, final = 0.499195 1.06895e-11 Final line search alpha, max atom move = 1 1.06895e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5115 | 1.5115 | 1.5115 | 0.0 | 86.64 Neigh | 0.040031 | 0.040031 | 0.040031 | 0.0 | 2.29 Comm | 0.041941 | 0.041941 | 0.041941 | 0.0 | 2.40 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.05 Other | | 0.15 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376358 -396.1122 -396.1122 -140.70717 281.45439 -69.289486 -634.28641 -396.1122 0 1376400 -396.11472 -396.11472 -6.9883484 -9.4099995 5.6423919 -17.197438 -396.11472 0 1376500 -396.11485 -396.11485 -8.104324 -19.061913 2.4847575 -7.7358163 -396.11485 0 1376600 -396.11485 -396.11485 0.6742923 3.5377158 0.45275515 -1.967594 -396.11485 0 1376700 -396.11485 -396.11485 0.099478539 -0.20406782 -0.04696847 0.54947191 -396.11485 0 1376800 -396.11485 -396.11485 0.0016763441 0.00014058925 0.023691386 -0.018802943 -396.11485 0 1376900 -396.11485 -396.11485 0.00093337064 0.019428778 -0.00095828119 -0.015670385 -396.11485 0 1377000 -396.11485 -396.11485 4.5416531e-05 -0.00011042048 0.00059400814 -0.00034733807 -396.11485 0 1377100 -396.11485 -396.11485 -1.3003582e-06 1.4960583e-05 -6.4155526e-06 -1.2446105e-05 -396.11485 0 1377200 -396.11485 -396.11485 -5.4180591e-09 -1.1073484e-08 8.4857124e-09 -1.3666405e-08 -396.11485 0 1377292 -396.11485 -396.11485 -2.5449968e-09 -5.3143761e-09 -4.6837268e-09 2.3631125e-09 -396.11485 0 Loop time of 1.66448 on 1 procs for 934 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.112202661 -396.114849419 -396.114849419 Force two-norm initial, final = 0.63218 7.2812e-12 Force max component initial, final = 0.554211 4.6414e-12 Final line search alpha, max atom move = 1 4.6414e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4012 | 1.4012 | 1.4012 | 0.0 | 84.18 Neigh | 0.033799 | 0.033799 | 0.033799 | 0.0 | 2.03 Comm | 0.027447 | 0.027447 | 0.027447 | 0.0 | 1.65 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.06 Other | | 0.2009 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377292 -396.23141 -396.23141 -102.02856 392.08904 -55.937888 -642.23683 -396.23141 0 1377300 -396.23335 -396.23335 -13.848451 -19.081685 19.569318 -42.032985 -396.23335 0 1377400 -396.23413 -396.23413 6.0829286 4.9953811 7.763905 5.4894997 -396.23413 0 1377500 -396.23413 -396.23413 0.78067624 -0.22192658 0.19897568 2.3649796 -396.23413 0 1377600 -396.23413 -396.23413 0.22018877 0.093224867 0.28451929 0.28282214 -396.23413 0 1377700 -396.23413 -396.23413 -0.008722856 -0.0043022996 -0.015707651 -0.0061586175 -396.23413 0 1377800 -396.23413 -396.23413 -2.0225827e-05 -1.1163e-05 -3.0373495e-05 -1.9140988e-05 -396.23413 0 1377801 -396.23413 -396.23413 1.0229257e-05 0.00019631202 0.00011627877 -0.00028190303 -396.23413 0 Loop time of 0.518708 on 1 procs for 509 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 = -396.231409623 -396.234130203 -396.234130203 Force two-norm initial, final = 0.681856 3.17499e-07 Force max component initial, final = 0.561036 2.4631e-07 Final line search alpha, max atom move = 1 2.4631e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43055 | 0.43055 | 0.43055 | 0.0 | 83.00 Neigh | 0.026823 | 0.026823 | 0.026823 | 0.0 | 5.17 Comm | 0.015545 | 0.015545 | 0.015545 | 0.0 | 3.00 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.09 Other | | 0.04519 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377801 -396.3504 -396.3504 -84.915869 399.1283 -49.186577 -604.68933 -396.3504 0 1377900 -396.35271 -396.35271 -12.056385 -7.2030167 -33.452014 4.485875 -396.35271 0 1378000 -396.35272 -396.35272 -0.080796518 0.53166551 -0.47730125 -0.29675381 -396.35272 0 1378100 -396.35272 -396.35272 -0.0009260708 -0.0015882322 -0.0058602156 0.0046702354 -396.35272 0 1378200 -396.35272 -396.35272 -0.00012985116 -0.00028009724 -0.00039360744 0.00028415119 -396.35272 0 1378300 -396.35272 -396.35272 -4.350529e-08 -4.8564143e-08 -5.4748886e-08 -2.720284e-08 -396.35272 0 1378364 -396.35272 -396.35272 -1.7275138e-09 4.0826411e-08 -8.8769083e-09 -3.7132044e-08 -396.35272 0 Loop time of 1.09109 on 1 procs for 563 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.350395477 -396.352718717 -396.352718717 Force two-norm initial, final = 0.656185 4.89605e-11 Force max component initial, final = 0.528146 3.56423e-11 Final line search alpha, max atom move = 1 3.56423e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9276 | 0.9276 | 0.9276 | 0.0 | 85.02 Neigh | 0.04188 | 0.04188 | 0.04188 | 0.0 | 3.84 Comm | 0.028831 | 0.028831 | 0.028831 | 0.0 | 2.64 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.05 Other | | 0.09211 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378364 -396.45973 -396.45973 -10.940575 383.57517 -21.034365 -395.36253 -396.45973 0 1378400 -396.46058 -396.46058 -17.359493 -2.1495163 -33.589432 -16.339532 -396.46058 0 1378500 -396.46062 -396.46062 0.3118249 0.29617662 0.31725719 0.3220409 -396.46062 0 1378600 -396.46062 -396.46062 -0.022914093 -0.0076212616 -0.015119525 -0.046001491 -396.46062 0 1378700 -396.46062 -396.46062 -0.001036758 -0.00019153737 -0.0017732084 -0.0011455283 -396.46062 0 1378800 -396.46062 -396.46062 4.0376903e-08 -4.5358408e-09 8.0978814e-08 4.4687735e-08 -396.46062 0 1378900 -396.46062 -396.46062 4.2858645e-08 2.1824324e-08 4.810832e-08 5.8643293e-08 -396.46062 0 1378962 -396.46062 -396.46062 -2.2364265e-09 -3.2186938e-09 1.3710433e-09 -4.8616291e-09 -396.46062 0 Loop time of 1.09723 on 1 procs for 598 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.459726888 -396.460623014 -396.460623014 Force two-norm initial, final = 0.493074 7.32126e-12 Force max component initial, final = 0.345273 4.24651e-12 Final line search alpha, max atom move = 1 4.24651e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91971 | 0.91971 | 0.91971 | 0.0 | 83.82 Neigh | 0.028778 | 0.028778 | 0.028778 | 0.0 | 2.62 Comm | 0.046245 | 0.046245 | 0.046245 | 0.0 | 4.21 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.06 Other | | 0.1017 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378962 -396.54873 -396.54873 25.535319 319.81283 27.893193 -271.10006 -396.54873 0 1379000 -396.54905 -396.54905 6.5088921 26.626088 9.2788449 -16.378256 -396.54905 0 1379100 -396.54906 -396.54906 0.32343145 0.65732015 0.3074017 0.0055724927 -396.54906 0 1379200 -396.54906 -396.54906 0.6545622 0.68678241 -0.20368904 1.4805932 -396.54906 0 1379300 -396.54906 -396.54906 0.056052331 0.10440661 0.090756114 -0.027005735 -396.54906 0 1379400 -396.54906 -396.54906 0.0001175581 0.0024622967 -0.0019099847 -0.00019963764 -396.54906 0 1379500 -396.54906 -396.54906 -4.2475262e-06 -1.4497304e-05 8.5639675e-06 -6.8092418e-06 -396.54906 0 1379600 -396.54906 -396.54906 -1.4985665e-09 1.3402094e-09 -5.4504159e-09 -3.8549277e-10 -396.54906 0 1379666 -396.54906 -396.54906 9.6196728e-10 -2.9972524e-09 2.1059081e-09 3.7772462e-09 -396.54906 0 Loop time of 0.910306 on 1 procs for 704 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.548730147 -396.549063328 -396.549063328 Force two-norm initial, final = 0.371269 5.31165e-12 Force max component initial, final = 0.279286 3.29917e-12 Final line search alpha, max atom move = 1 3.29917e-12 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75748 | 0.75748 | 0.75748 | 0.0 | 83.21 Neigh | 0.018481 | 0.018481 | 0.018481 | 0.0 | 2.03 Comm | 0.033514 | 0.033514 | 0.033514 | 0.0 | 3.68 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.08 Other | | 0.0999 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1379666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379666 -396.61542 -396.61542 3.6918587 194.47001 75.820552 -259.21499 -396.61542 0 1379700 -396.61565 -396.61565 3.0948987 -9.8874137 11.88426 7.28785 -396.61565 0 1379800 -396.61568 -396.61568 1.2863066 2.7983903 5.8655193 -4.8049896 -396.61568 0 1379900 -396.61568 -396.61568 0.64369823 0.10654886 -2.546022 4.3705678 -396.61568 0 1380000 -396.61568 -396.61568 0.38970547 1.095057 0.096135703 -0.022076296 -396.61568 0 1380100 -396.61568 -396.61568 0.062206303 0.29854385 -0.11608935 0.0041644125 -396.61568 0 1380200 -396.61568 -396.61568 0.00042968965 -0.0030095621 0.001046532 0.0032520991 -396.61568 0 1380300 -396.61568 -396.61568 0.00011169898 0.00014067912 6.1265412e-05 0.00013315241 -396.61568 0 1380400 -396.61568 -396.61568 -1.4296369e-08 1.2903765e-06 -1.0553492e-06 -2.7791641e-07 -396.61568 0 1380500 -396.61568 -396.61568 7.9289899e-10 1.8316528e-09 -2.5641739e-09 3.111218e-09 -396.61568 0 1380512 -396.61568 -396.61568 2.4258217e-09 3.9686641e-09 -1.3719421e-09 4.6807431e-09 -396.61568 0 Loop time of 1.29729 on 1 procs for 846 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 = -396.615417109 -396.615679029 -396.615679029 Force two-norm initial, final = 0.293915 5.71886e-12 Force max component initial, final = 0.226367 4.08821e-12 Final line search alpha, max atom move = 1 4.08821e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1163 | 1.1163 | 1.1163 | 0.0 | 86.05 Neigh | 0.033978 | 0.033978 | 0.033978 | 0.0 | 2.62 Comm | 0.027738 | 0.027738 | 0.027738 | 0.0 | 2.14 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.07 Other | | 0.1181 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 66 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 : 1380512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380512 -396.66104 -396.66104 -19.203615 56.817035 123.93477 -238.36265 -396.66104 0 1380600 -396.66127 -396.66127 -11.421105 -4.5113768 -9.5887096 -20.163229 -396.66127 0 1380700 -396.66127 -396.66127 -0.47663859 -1.0327585 -0.18858828 -0.20856898 -396.66127 0 1380800 -396.66127 -396.66127 0.35868947 0.26266972 0.48185306 0.33154562 -396.66127 0 1380900 -396.66127 -396.66127 0.0085365041 -0.017596166 -0.0011017721 0.044307451 -396.66127 0 1381000 -396.66127 -396.66127 -6.2048332e-05 0.003499447 -0.0022129672 -0.0014726248 -396.66127 0 1381100 -396.66127 -396.66127 -2.076047e-06 -5.3856813e-05 3.4128864e-05 1.3499808e-05 -396.66127 0 1381200 -396.66127 -396.66127 -3.8914939e-06 -1.4994268e-06 -6.4012069e-06 -3.773848e-06 -396.66127 0 1381300 -396.66127 -396.66127 -7.3662834e-09 -1.0827461e-08 -5.4203488e-09 -5.8510407e-09 -396.66127 0 1381306 -396.66127 -396.66127 -5.2381878e-09 -4.9352705e-09 -2.9786176e-09 -7.8006753e-09 -396.66127 0 Loop time of 1.01172 on 1 procs for 794 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.661038398 -396.661274479 -396.661274479 Force two-norm initial, final = 0.243123 8.76516e-12 Force max component initial, final = 0.208152 6.81282e-12 Final line search alpha, max atom move = 1 6.81282e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83088 | 0.83088 | 0.83088 | 0.0 | 82.12 Neigh | 0.019915 | 0.019915 | 0.019915 | 0.0 | 1.97 Comm | 0.040506 | 0.040506 | 0.040506 | 0.0 | 4.00 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.09 Other | | 0.1194 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 37 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 : 1381306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381306 -396.68648 -396.68648 -17.752391 -63.057781 173.52641 -163.7258 -396.68648 0 1381400 -396.68661 -396.68661 1.0276742 -1.3088553 2.3679599 2.0239179 -396.68661 0 1381500 -396.68661 -396.68661 0.76092489 -1.2382114 2.5321432 0.98884292 -396.68661 0 1381600 -396.68661 -396.68661 -0.70465867 -1.5460502 -0.51333649 -0.054589361 -396.68661 0 1381700 -396.68661 -396.68661 0.00030902647 0.26818124 -0.13479409 -0.13246007 -396.68661 0 1381800 -396.68661 -396.68661 0.00034726706 -0.003774317 -0.0012641335 0.0060802516 -396.68661 0 1381900 -396.68661 -396.68661 0.00027043465 0.00043032675 0.00014930494 0.00023167227 -396.68661 0 1382000 -396.68661 -396.68661 -7.539761e-08 1.361318e-06 2.9216848e-06 -4.5091956e-06 -396.68661 0 1382100 -396.68661 -396.68661 1.982424e-09 3.0535718e-10 7.4323491e-09 -1.7904343e-09 -396.68661 0 1382200 -396.68661 -396.68661 8.4973253e-09 1.018928e-08 -3.9570343e-09 1.925973e-08 -396.68661 0 1382233 -396.68661 -396.68661 -6.5131918e-09 4.1005886e-10 -1.7841578e-08 -2.1080564e-09 -396.68661 0 Loop time of 1.21041 on 1 procs for 927 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 = -396.68647589 -396.686608854 -396.686608854 Force two-norm initial, final = 0.217483 1.96393e-11 Force max component initial, final = 0.151527 1.55772e-11 Final line search alpha, max atom move = 1 1.55772e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.057 | 1.057 | 1.057 | 0.0 | 87.33 Neigh | 0.013031 | 0.013031 | 0.013031 | 0.0 | 1.08 Comm | 0.027554 | 0.027554 | 0.027554 | 0.0 | 2.28 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.08 Other | | 0.1116 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1382233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382233 -396.69126 -396.69126 -1.3743277 -167.05638 217.52021 -54.586817 -396.69126 0 1382300 -396.6913 -396.6913 -0.77145423 -6.0400315 -0.37695007 4.1026188 -396.6913 0 1382400 -396.69131 -396.69131 2.7942052 2.0741888 4.3947406 1.9136862 -396.69131 0 1382500 -396.69131 -396.69131 -0.53204569 -1.0446778 1.1267888 -1.6782481 -396.69131 0 1382600 -396.69131 -396.69131 -0.25259767 -0.28296788 -0.2323225 -0.24250262 -396.69131 0 1382700 -396.69131 -396.69131 0.00043063405 -3.5209616e-06 -4.8453613e-05 0.0013438767 -396.69131 0 1382800 -396.69131 -396.69131 0.00014735046 0.00019938694 9.1949615e-05 0.00015071483 -396.69131 0 1382900 -396.69131 -396.69131 1.0862265e-06 2.468305e-06 5.9852285e-06 -5.1948539e-06 -396.69131 0 1382911 -396.69131 -396.69131 -1.4751913e-06 -7.102935e-07 -3.5800066e-06 -1.3527367e-07 -396.69131 0 Loop time of 1.17386 on 1 procs for 678 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.691258392 -396.691306626 -396.691306626 Force two-norm initial, final = 0.244558 3.32705e-09 Force max component initial, final = 0.189936 3.12549e-09 Final line search alpha, max atom move = 1 3.12549e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9752 | 0.9752 | 0.9752 | 0.0 | 83.08 Neigh | 0.0051563 | 0.0051563 | 0.0051563 | 0.0 | 0.44 Comm | 0.044494 | 0.044494 | 0.044494 | 0.0 | 3.79 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.06 Other | | 0.1481 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 1382911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382911 -396.67383 -396.67383 3.3705432 -264.19462 240.95454 33.351711 -396.67383 0 1383000 -396.67388 -396.67388 -0.59295442 -0.93645171 -1.3178956 0.47548407 -396.67388 0 1383100 -396.67388 -396.67388 -0.06682169 -0.13974293 -0.035124321 -0.025597824 -396.67388 0 1383200 -396.67388 -396.67388 -0.087632597 -0.1655221 -0.0036460976 -0.093729591 -396.67388 0 1383300 -396.67388 -396.67388 0.0011555266 0.0013211154 0.0014657193 0.00067974505 -396.67388 0 1383400 -396.67388 -396.67388 5.7983323e-08 -2.5863999e-06 2.0456509e-06 7.1469899e-07 -396.67388 0 1383500 -396.67388 -396.67388 3.980621e-09 -2.3392179e-08 6.1656102e-09 2.9168431e-08 -396.67388 0 1383600 -396.67388 -396.67388 1.0692446e-09 1.6171938e-09 3.2844313e-09 -1.6938914e-09 -396.67388 0 1383650 -396.67388 -396.67388 2.097205e-09 1.4530518e-09 1.9320635e-09 2.9064996e-09 -396.67388 0 Loop time of 1.47805 on 1 procs for 739 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.673829254 -396.673878603 -396.673878603 Force two-norm initial, final = 0.313633 4.00505e-12 Force max component initial, final = 0.23069 2.53786e-12 Final line search alpha, max atom move = 1 2.53786e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3514 | 1.3514 | 1.3514 | 0.0 | 91.43 Neigh | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.05 Comm | 0.038777 | 0.038777 | 0.038777 | 0.0 | 2.62 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.05 Other | | 0.08622 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383650 -396.63264 -396.63264 -16.379444 -366.45404 226.66257 90.65314 -396.63264 0 1383700 -396.63271 -396.63271 -0.43365395 -1.5667107 -0.79948621 1.065235 -396.63271 0 1383800 -396.63271 -396.63271 0.4238331 0.14292394 0.4396674 0.68890796 -396.63271 0 1383900 -396.63272 -396.63272 0.60047288 1.4393956 0.37383828 -0.011815249 -396.63272 0 1384000 -396.63272 -396.63272 0.12912199 -0.05328787 0.30605785 0.134596 -396.63272 0 1384100 -396.63272 -396.63272 0.017364515 0.021893944 0.010778867 0.019420735 -396.63272 0 1384200 -396.63272 -396.63272 5.5670826e-05 5.6842474e-05 7.5345734e-05 3.482427e-05 -396.63272 0 1384300 -396.63272 -396.63272 2.6939026e-07 -3.8154176e-07 -5.627087e-07 1.7524212e-06 -396.63272 0 1384400 -396.63272 -396.63272 -8.1651581e-09 1.9807322e-08 -6.6346492e-08 2.2043695e-08 -396.63272 0 1384452 -396.63272 -396.63272 3.6152868e-09 3.1412608e-09 3.6723533e-09 4.0322464e-09 -396.63272 0 Loop time of 0.805304 on 1 procs for 802 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.632635081 -396.632715145 -396.632715145 Force two-norm initial, final = 0.384586 9.37675e-12 Force max component initial, final = 0.319982 3.52065e-12 Final line search alpha, max atom move = 1 3.52065e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68851 | 0.68851 | 0.68851 | 0.0 | 85.50 Neigh | 0.004879 | 0.004879 | 0.004879 | 0.0 | 0.61 Comm | 0.02188 | 0.02188 | 0.02188 | 0.0 | 2.72 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.10 Other | | 0.08905 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1384452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384452 -396.56872 -396.56872 -26.325497 -444.23309 173.42898 191.82762 -396.56872 0 1384500 -396.56888 -396.56888 -1.3595012 -3.1849361 -0.66807417 -0.22549317 -396.56888 0 1384600 -396.56889 -396.56889 -0.33258898 -0.63497818 -0.14210968 -0.22067907 -396.56889 0 1384700 -396.56889 -396.56889 -0.047555946 -0.18625805 0.026728533 0.016861676 -396.56889 0 1384800 -396.56889 -396.56889 -0.045822071 -0.016427949 -0.052357199 -0.068681065 -396.56889 0 1384900 -396.56889 -396.56889 -0.0020007848 -0.0032438156 -0.0025077425 -0.00025079621 -396.56889 0 1385000 -396.56889 -396.56889 -1.0192317e-06 -1.2501327e-06 -8.8666986e-07 -9.2089256e-07 -396.56889 0 1385100 -396.56889 -396.56889 1.6851249e-07 2.1695145e-07 2.1822127e-07 7.0364747e-08 -396.56889 0 1385200 -396.56889 -396.56889 2.1995754e-09 9.844274e-09 1.8864525e-10 -3.434193e-09 -396.56889 0 1385261 -396.56889 -396.56889 -1.7551866e-09 -2.2766326e-09 -2.8606414e-09 -1.2828585e-10 -396.56889 0 Loop time of 1.46813 on 1 procs for 809 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.568718046 -396.568889533 -396.568889533 Force two-norm initial, final = 0.449648 4.57391e-12 Force max component initial, final = 0.387894 2.49736e-12 Final line search alpha, max atom move = 1 2.49736e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2305 | 1.2305 | 1.2305 | 0.0 | 83.82 Neigh | 0.0096219 | 0.0096219 | 0.0096219 | 0.0 | 0.66 Comm | 0.053893 | 0.053893 | 0.053893 | 0.0 | 3.67 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.06 Other | | 0.1731 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385261 -396.63148 -396.63148 -163.98191 -105.08178 129.80716 -516.67113 -396.63148 0 1385300 -396.63245 -396.63245 13.846837 13.164823 9.9544197 18.421267 -396.63245 0 1385400 -396.6325 -396.6325 -0.14400337 -0.11670796 -0.17959894 -0.13570321 -396.6325 0 1385500 -396.6325 -396.6325 0.002113408 -0.0042846269 0.0037528365 0.0068720145 -396.6325 0 1385600 -396.6325 -396.6325 1.2826069e-05 2.3458348e-05 -5.6553638e-05 7.1573498e-05 -396.6325 0 1385637 -396.6325 -396.6325 1.8566132e-07 2.2890709e-07 7.5922984e-08 2.5215388e-07 -396.6325 0 Loop time of 0.396081 on 1 procs for 376 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 = -396.631482202 -396.63249837 -396.63249837 Force two-norm initial, final = 0.486453 1.38055e-08 Force max component initial, final = 0.451137 2.97849e-09 Final line search alpha, max atom move = 1 2.97849e-09 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3279 | 0.3279 | 0.3279 | 0.0 | 82.79 Neigh | 0.022814 | 0.022814 | 0.022814 | 0.0 | 5.76 Comm | 0.011009 | 0.011009 | 0.011009 | 0.0 | 2.78 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.08 Other | | 0.03396 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385637 -396.56102 -396.56102 16.44287 -422.57278 152.53999 319.36139 -396.56102 0 1385700 -396.56142 -396.56142 -1.6674305 14.31058 -2.1174071 -17.195465 -396.56142 0 1385800 -396.56144 -396.56144 -2.4852414 -2.9620841 -5.2818863 0.78824638 -396.56144 0 1385900 -396.56144 -396.56144 1.2706348 3.5460894 -0.62311971 0.88893453 -396.56144 0 1386000 -396.56144 -396.56144 0.047826932 0.02744292 0.046204203 0.069833675 -396.56144 0 1386100 -396.56144 -396.56144 0.0017794765 0.0027600822 0.0016842207 0.00089412661 -396.56144 0 1386200 -396.56144 -396.56144 1.306728e-07 1.2510292e-06 8.2367791e-07 -1.6826887e-06 -396.56144 0 1386300 -396.56144 -396.56144 1.0258248e-07 9.093376e-08 9.1352282e-08 1.2546141e-07 -396.56144 0 1386307 -396.56144 -396.56144 -1.4192599e-08 1.7538637e-09 -4.1256198e-09 -4.020604e-08 -396.56144 0 Loop time of 1.22726 on 1 procs for 670 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.561022181 -396.561440115 -396.561440115 Force two-norm initial, final = 0.484738 3.89708e-11 Force max component initial, final = 0.368929 3.50965e-11 Final line search alpha, max atom move = 1 3.50965e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0654 | 1.0654 | 1.0654 | 0.0 | 86.81 Neigh | 0.023294 | 0.023294 | 0.023294 | 0.0 | 1.90 Comm | 0.018619 | 0.018619 | 0.018619 | 0.0 | 1.52 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.05 Other | | 0.1192 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 50 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 : 1386307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386307 -396.48186 -396.48186 132.8283 -310.06026 129.19398 579.35118 -396.48186 0 1386400 -396.48332 -396.48332 0.65275032 9.2803537 6.7022699 -14.024373 -396.48332 0 1386500 -396.48333 -396.48333 -0.32121234 -2.566177 -3.2085624 4.8111024 -396.48333 0 1386600 -396.48333 -396.48333 -1.2390003 -2.2284502 0.39590181 -1.8844525 -396.48333 0 1386700 -396.48334 -396.48334 -0.015296899 -0.14217967 0.10457203 -0.0082830585 -396.48334 0 1386800 -396.48334 -396.48334 -0.00045807958 -0.0010017115 0.011053026 -0.011425554 -396.48334 0 1386900 -396.48334 -396.48334 -7.5989791e-06 7.3853968e-05 -3.9097868e-05 -5.7553037e-05 -396.48334 0 1387000 -396.48334 -396.48334 -6.5647713e-08 -3.2653289e-08 7.6049995e-08 -2.4033985e-07 -396.48334 0 1387100 -396.48334 -396.48334 2.0079779e-09 -3.093345e-09 7.1141927e-09 2.0030861e-09 -396.48334 0 1387200 -396.48334 -396.48334 -4.0026891e-09 -4.6170587e-09 -4.7508739e-09 -2.6401348e-09 -396.48334 0 1387210 -396.48334 -396.48334 -3.3572232e-10 6.1665321e-09 2.8954615e-09 -1.0069161e-08 -396.48334 0 Loop time of 1.58585 on 1 procs for 903 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.4818593 -396.483335279 -396.483335279 Force two-norm initial, final = 0.598138 1.08029e-11 Force max component initial, final = 0.505815 8.78962e-12 Final line search alpha, max atom move = 1 8.78962e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.36 | 1.36 | 1.36 | 0.0 | 85.76 Neigh | 0.048213 | 0.048213 | 0.048213 | 0.0 | 3.04 Comm | 0.053364 | 0.053364 | 0.053364 | 0.0 | 3.37 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.06 Other | | 0.1232 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387210 -396.40661 -396.40661 158.60511 -241.66878 108.67413 608.80999 -396.40661 0 1387300 -396.40828 -396.40828 -0.64449162 -1.9619931 -4.5016334 4.5301516 -396.40828 0 1387400 -396.40829 -396.40829 -0.90232088 -0.73067287 -0.39660993 -1.5796799 -396.40829 0 1387500 -396.40829 -396.40829 -0.39097439 -1.0277838 -0.067264986 -0.077874417 -396.40829 0 1387600 -396.40829 -396.40829 0.1138274 0.11670366 0.093155024 0.13162351 -396.40829 0 1387700 -396.40829 -396.40829 9.2492139e-06 -6.3472486e-07 -0.00028583702 0.00031421938 -396.40829 0 1387800 -396.40829 -396.40829 -1.2460579e-06 -1.302284e-06 -6.4156728e-08 -2.3717331e-06 -396.40829 0 1387825 -396.40829 -396.40829 -1.5037745e-06 -3.1378381e-07 -3.612344e-06 -5.8519568e-07 -396.40829 0 Loop time of 1.0375 on 1 procs for 615 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 = -396.406609705 -396.408286571 -396.408286571 Force two-norm initial, final = 0.59574 3.2138e-09 Force max component initial, final = 0.531601 3.15461e-09 Final line search alpha, max atom move = 1 3.15461e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89745 | 0.89745 | 0.89745 | 0.0 | 86.50 Neigh | 0.030067 | 0.030067 | 0.030067 | 0.0 | 2.90 Comm | 0.030669 | 0.030669 | 0.030669 | 0.0 | 2.96 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.06 Other | | 0.07858 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387825 -396.34044 -396.34044 142.29864 -190.25923 98.845153 518.31 -396.34044 0 1387900 -396.34167 -396.34167 3.7381757 13.237436 4.3732123 -6.3961211 -396.34167 0 1388000 -396.34168 -396.34168 -1.0388746 -1.685806 -1.4582096 0.027391705 -396.34168 0 1388100 -396.34168 -396.34168 -0.29035602 -0.77353561 0.12138934 -0.21892178 -396.34168 0 1388200 -396.34168 -396.34168 -0.057861655 -0.30504083 0.53653366 -0.40507779 -396.34168 0 1388300 -396.34168 -396.34168 -0.11203158 -0.30994277 -0.066422291 0.040270325 -396.34168 0 1388400 -396.34168 -396.34168 -0.0031694513 0.0012054827 -0.021191855 0.010478019 -396.34168 0 1388403 -396.34168 -396.34168 0.00016519313 -0.00096595838 0.00013002257 0.0013315152 -396.34168 0 Loop time of 0.975811 on 1 procs for 578 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.340438378 -396.341679964 -396.341679964 Force two-norm initial, final = 0.504128 3.88312e-06 Force max component initial, final = 0.452645 1.16269e-06 Final line search alpha, max atom move = 1 1.16269e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80944 | 0.80944 | 0.80944 | 0.0 | 82.95 Neigh | 0.044109 | 0.044109 | 0.044109 | 0.0 | 4.52 Comm | 0.060717 | 0.060717 | 0.060717 | 0.0 | 6.22 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.06 Other | | 0.06085 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 58 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 : 1388403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388403 -396.28599 -396.28599 61.231845 -253.17015 79.363753 357.50193 -396.28599 0 1388500 -396.28662 -396.28662 -1.2566661 -7.8864244 9.2235531 -5.107127 -396.28662 0 1388600 -396.28662 -396.28662 2.5858716 4.8705642 0.089919137 2.7971315 -396.28662 0 1388700 -396.28662 -396.28662 0.16254184 0.13750602 -0.31633576 0.66645524 -396.28662 0 1388800 -396.28662 -396.28662 0.0023724783 -6.5751466e-05 0.031285829 -0.024102643 -396.28662 0 1388900 -396.28662 -396.28662 5.5550142e-05 6.1252221e-05 4.6613846e-05 5.8784359e-05 -396.28662 0 1389000 -396.28662 -396.28662 3.7240247e-08 -9.6798172e-09 6.7544685e-08 5.3855873e-08 -396.28662 0 1389042 -396.28662 -396.28662 9.7936464e-09 -4.0065275e-09 6.9407174e-09 2.6446749e-08 -396.28662 0 Loop time of 0.58704 on 1 procs for 639 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 = -396.285988038 -396.286619786 -396.286619786 Force two-norm initial, final = 0.398083 2.83691e-11 Force max component initial, final = 0.312251 2.30966e-11 Final line search alpha, max atom move = 1 2.30966e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50575 | 0.50575 | 0.50575 | 0.0 | 86.15 Neigh | 0.012381 | 0.012381 | 0.012381 | 0.0 | 2.11 Comm | 0.016765 | 0.016765 | 0.016765 | 0.0 | 2.86 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.10 Other | | 0.05147 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1389042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389042 -396.24431 -396.24431 -15.526595 -292.23401 49.392693 196.26153 -396.24431 0 1389100 -396.24453 -396.24453 -3.5472869 12.45447 -6.7693042 -16.327027 -396.24453 0 1389200 -396.24453 -396.24453 -0.97562116 0.19398645 -0.53475261 -2.5860973 -396.24453 0 1389300 -396.24453 -396.24453 -0.65407458 -1.1209321 -1.0145255 0.17323378 -396.24453 0 1389400 -396.24453 -396.24453 -0.078163558 -0.34409656 0.20646553 -0.096859643 -396.24453 0 1389500 -396.24453 -396.24453 -0.010851754 -0.026634111 0.04007216 -0.04599331 -396.24453 0 1389600 -396.24453 -396.24453 -0.0011197623 -0.00099792929 -0.0010300691 -0.0013312884 -396.24453 0 1389700 -396.24453 -396.24453 -3.6994598e-07 3.0854759e-06 -1.1754646e-06 -3.0198493e-06 -396.24453 0 1389800 -396.24453 -396.24453 4.6770793e-08 1.047001e-07 1.3251798e-08 2.2360482e-08 -396.24453 0 1389841 -396.24453 -396.24453 -8.6399037e-09 -2.7414378e-08 2.6767877e-08 -2.5273209e-08 -396.24453 0 Loop time of 1.45722 on 1 procs for 799 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 = -396.244309597 -396.244531537 -396.244531537 Force two-norm initial, final = 0.314354 4.02632e-11 Force max component initial, final = 0.25526 2.395e-11 Final line search alpha, max atom move = 1 2.395e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2913 | 1.2913 | 1.2913 | 0.0 | 88.62 Neigh | 0.013443 | 0.013443 | 0.013443 | 0.0 | 0.92 Comm | 0.022563 | 0.022563 | 0.022563 | 0.0 | 1.55 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.06 Other | | 0.1289 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1389841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389841 -396.21807 -396.21807 -34.680391 -197.28933 14.649915 78.598242 -396.21807 0 1389900 -396.21812 -396.21812 3.5804825 2.4034484 4.8693299 3.4686693 -396.21812 0 1390000 -396.21812 -396.21812 2.2986134 2.4765619 0.42190999 3.9973684 -396.21812 0 1390100 -396.21812 -396.21812 2.0084513 1.6411648 2.831972 1.5522172 -396.21812 0 1390200 -396.21812 -396.21812 -0.022241323 -0.070216528 -0.077389445 0.080882002 -396.21812 0 1390300 -396.21812 -396.21812 0.036210679 0.076072395 0.020188156 0.012371485 -396.21812 0 1390400 -396.21812 -396.21812 -1.2374104e-05 -6.0304928e-05 0.00010080994 -7.7627327e-05 -396.21812 0 1390500 -396.21812 -396.21812 -1.4986053e-06 -1.0565484e-05 2.6848074e-06 3.384861e-06 -396.21812 0 1390600 -396.21812 -396.21812 1.7460349e-08 2.8764379e-08 1.0815013e-09 2.2535167e-08 -396.21812 0 1390656 -396.21812 -396.21812 8.4828019e-10 3.3592741e-09 4.1224347e-09 -4.9368682e-09 -396.21812 0 Loop time of 1.64205 on 1 procs for 815 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.218072944 -396.218121014 -396.218121014 Force two-norm initial, final = 0.187194 9.3927e-12 Force max component initial, final = 0.172328 4.31193e-12 Final line search alpha, max atom move = 1 4.31193e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4676 | 1.4676 | 1.4676 | 0.0 | 89.38 Neigh | 0.002043 | 0.002043 | 0.002043 | 0.0 | 0.12 Comm | 0.06628 | 0.06628 | 0.06628 | 0.0 | 4.04 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.05 Other | | 0.105 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390656 -396.21001 -396.21001 -28.218159 -42.986639 -21.712114 -19.955724 -396.21001 0 1390700 -396.21002 -396.21002 -0.022499677 2.0071038 -2.4320636 0.35746071 -396.21002 0 1390800 -396.21002 -396.21002 0.03758273 -0.24878741 -0.54685228 0.90838787 -396.21002 0 1390900 -396.21002 -396.21002 -0.00044622866 -0.0037032384 -0.0018977497 0.0042623022 -396.21002 0 1391000 -396.21002 -396.21002 -0.00044140418 -0.0011971314 -0.00078656003 0.00065947889 -396.21002 0 1391081 -396.21002 -396.21002 6.482174e-09 -6.8820681e-08 -3.4133572e-08 1.2240077e-07 -396.21002 0 Loop time of 0.786209 on 1 procs for 425 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.210008359 -396.210015446 -396.210015446 Force two-norm initial, final = 0.0463419 2.75506e-10 Force max component initial, final = 0.0375473 1.06911e-10 Final line search alpha, max atom move = 1 1.06911e-10 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72326 | 0.72326 | 0.72326 | 0.0 | 91.99 Neigh | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.10 Comm | 0.010526 | 0.010526 | 0.010526 | 0.0 | 1.34 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.05 Other | | 0.05115 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391081 -396.22104 -396.22104 -21.678861 108.84172 -56.513742 -117.36456 -396.22104 0 1391100 -396.22112 -396.22112 3.6991316 9.6367815 3.2569291 -1.7963158 -396.22112 0 1391200 -396.22113 -396.22113 -4.8786828 -1.2689286 -10.140192 -3.2269278 -396.22113 0 1391300 -396.22113 -396.22113 0.75813763 -0.32101852 1.8352891 0.76014232 -396.22113 0 1391400 -396.22113 -396.22113 -0.16519888 -0.24002315 -0.094027292 -0.1615462 -396.22113 0 1391468 -396.22113 -396.22113 0.0064683206 -0.0054667096 -0.06521963 0.090091302 -396.22113 0 Loop time of 0.767271 on 1 procs for 387 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 = -396.221042134 -396.221131234 -396.221131234 Force two-norm initial, final = 0.151443 9.83553e-05 Force max component initial, final = 0.102511 7.86925e-05 Final line search alpha, max atom move = 1 7.86925e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69439 | 0.69439 | 0.69439 | 0.0 | 90.50 Neigh | 0.003994 | 0.003994 | 0.003994 | 0.0 | 0.52 Comm | 0.010428 | 0.010428 | 0.010428 | 0.0 | 1.36 Output | 0.024063 | 0.024063 | 0.024063 | 0.0 | 3.14 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.05 Other | | 0.03401 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391468 -396.25041 -396.25041 -41.884056 189.95607 -85.589247 -230.01899 -396.25041 0 1391500 -396.25073 -396.25073 1.6486542 8.9538306 -5.5233455 1.5154773 -396.25073 0 1391600 -396.25075 -396.25075 3.9329453 3.5019751 2.739383 5.5574777 -396.25075 0 1391700 -396.25075 -396.25075 0.017799753 0.025903515 0.024117644 0.0033780985 -396.25075 0 1391800 -396.25075 -396.25075 0.0016085974 0.00011888384 0.0021647241 0.0025421843 -396.25075 0 1391900 -396.25075 -396.25075 -2.7378574e-06 -2.8881456e-06 -2.516392e-06 -2.8090347e-06 -396.25075 0 1392000 -396.25075 -396.25075 5.4946428e-09 6.2267958e-09 -1.3773837e-09 1.1634516e-08 -396.25075 0 1392020 -396.25075 -396.25075 -5.8232321e-09 -9.7446376e-09 2.05154e-09 -9.7765986e-09 -396.25075 0 Loop time of 0.598244 on 1 procs for 552 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 = -396.250414832 -396.25075184 -396.25075184 Force two-norm initial, final = 0.277449 2.02107e-11 Force max component initial, final = 0.200902 8.53964e-12 Final line search alpha, max atom move = 1 8.53964e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51071 | 0.51071 | 0.51071 | 0.0 | 85.37 Neigh | 0.0067089 | 0.0067089 | 0.0067089 | 0.0 | 1.12 Comm | 0.014829 | 0.014829 | 0.014829 | 0.0 | 2.48 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.09 Other | | 0.06534 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1392020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392020 -396.29735 -396.29735 -108.92852 149.11271 -106.8412 -369.05709 -396.29735 0 1392100 -396.2982 -396.2982 -6.0045805 -10.804355 -11.089582 3.8801955 -396.2982 0 1392200 -396.29821 -396.29821 1.5156835 -0.14301259 1.3936285 3.2964345 -396.29821 0 1392300 -396.29821 -396.29821 0.63628878 2.6275343 0.17241835 -0.8910863 -396.29821 0 1392400 -396.29821 -396.29821 0.22602658 0.2544929 0.22924426 0.19434259 -396.29821 0 1392500 -396.29821 -396.29821 0.0011176394 0.004152295 0.0047676344 -0.0055670112 -396.29821 0 1392518 -396.29821 -396.29821 0.0013170463 0.0062324608 0.0048050985 -0.0070864204 -396.29821 0 Loop time of 0.775028 on 1 procs for 498 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 = -396.297354701 -396.298211538 -396.298211538 Force two-norm initial, final = 0.371983 2.01766e-05 Force max component initial, final = 0.322319 6.1894e-06 Final line search alpha, max atom move = 1 6.1894e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61649 | 0.61649 | 0.61649 | 0.0 | 79.54 Neigh | 0.07466 | 0.07466 | 0.07466 | 0.0 | 9.63 Comm | 0.035945 | 0.035945 | 0.035945 | 0.0 | 4.64 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.07 Other | | 0.0473 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 62 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 : 1392518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392518 -396.36085 -396.36085 -138.96484 172.25099 -118.18132 -470.96419 -396.36085 0 1392600 -396.36222 -396.36222 27.758779 55.045874 30.517794 -2.2873309 -396.36222 0 1392700 -396.36224 -396.36224 -0.19168464 -0.85197439 -0.64234031 0.91926078 -396.36224 0 1392800 -396.36224 -396.36224 -0.43226097 -0.55784472 -0.2016404 -0.5372978 -396.36224 0 1392900 -396.36224 -396.36224 0.0015833431 0.00017287886 -0.0014456818 0.0060228324 -396.36224 0 1393000 -396.36224 -396.36224 -0.0050907011 0.0006142275 -0.011674846 -0.0042114845 -396.36224 0 1393100 -396.36224 -396.36224 -0.00030472603 -0.00036356744 -0.0004057241 -0.00014488655 -396.36224 0 1393200 -396.36224 -396.36224 7.626479e-07 1.6245166e-06 6.5540096e-07 8.0261013e-09 -396.36224 0 1393300 -396.36224 -396.36224 1.3161787e-09 -1.8953104e-09 2.2678051e-09 3.5760413e-09 -396.36224 0 1393350 -396.36224 -396.36224 -5.9649083e-09 -3.3155105e-09 -5.0630671e-09 -9.5161474e-09 -396.36224 0 Loop time of 0.904416 on 1 procs for 832 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.360851903 -396.362239755 -396.362239755 Force two-norm initial, final = 0.465367 1.03392e-11 Force max component initial, final = 0.411259 8.31056e-12 Final line search alpha, max atom move = 1 8.31056e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.766 | 0.766 | 0.766 | 0.0 | 84.70 Neigh | 0.033448 | 0.033448 | 0.033448 | 0.0 | 3.70 Comm | 0.025671 | 0.025671 | 0.025671 | 0.0 | 2.84 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.09 Other | | 0.07827 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393350 -396.43651 -396.43651 -117.75553 281.08012 -130.25479 -504.09192 -396.43651 0 1393400 -396.43805 -396.43805 16.095744 7.8043824 9.0775717 31.405277 -396.43805 0 1393500 -396.43811 -396.43811 1.3532268 1.8087545 0.97893516 1.2719908 -396.43811 0 1393600 -396.43811 -396.43811 0.38954685 1.1874276 0.028431293 -0.047218385 -396.43811 0 1393700 -396.43811 -396.43811 -0.16591414 0.56847421 -0.1205089 -0.94570773 -396.43811 0 1393800 -396.43811 -396.43811 0.040265015 0.042764928 0.035328371 0.042701744 -396.43811 0 1393900 -396.43811 -396.43811 0.0012336791 0.00023535761 0.0026474367 0.00081824301 -396.43811 0 1394000 -396.43811 -396.43811 1.1438327e-06 2.4936982e-06 5.5887824e-07 3.7892173e-07 -396.43811 0 1394100 -396.43811 -396.43811 -2.8635892e-07 -3.3399729e-07 -2.2949956e-07 -2.9557992e-07 -396.43811 0 1394200 -396.43811 -396.43811 1.7431402e-08 8.6278127e-09 1.743035e-08 2.6236045e-08 -396.43811 0 1394213 -396.43811 -396.43811 5.8090906e-09 9.3907099e-09 9.3754962e-09 -1.3389344e-09 -396.43811 0 Loop time of 1.45648 on 1 procs for 863 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 = -396.436508503 -396.438106104 -396.438106104 Force two-norm initial, final = 0.532462 1.4191e-11 Force max component initial, final = 0.440104 8.19554e-12 Final line search alpha, max atom move = 1 8.19554e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.235 | 1.235 | 1.235 | 0.0 | 84.79 Neigh | 0.041169 | 0.041169 | 0.041169 | 0.0 | 2.83 Comm | 0.041532 | 0.041532 | 0.041532 | 0.0 | 2.85 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.06 Other | | 0.1377 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1394213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394213 -396.51667 -396.51667 -41.080666 401.73332 -157.72416 -367.25115 -396.51667 0 1394300 -396.51753 -396.51753 6.8367134 5.9227951 10.943758 3.643587 -396.51753 0 1394400 -396.51754 -396.51754 -0.12272174 -0.39622977 0.65132897 -0.62326441 -396.51754 0 1394500 -396.51754 -396.51754 -0.01671119 -0.033836855 -0.035812588 0.019515873 -396.51754 0 1394600 -396.51754 -396.51754 0.00046294001 0.00073612508 0.00074621486 -9.3519906e-05 -396.51754 0 1394623 -396.51754 -396.51754 0.0091932629 0.0048791023 0.0019802346 0.020720452 -396.51754 0 Loop time of 0.573629 on 1 procs for 410 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 = -396.516669048 -396.5175361 -396.5175361 Force two-norm initial, final = 0.504264 1.86806e-05 Force max component initial, final = 0.350678 1.80899e-05 Final line search alpha, max atom move = 1 1.80899e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47161 | 0.47161 | 0.47161 | 0.0 | 82.22 Neigh | 0.018079 | 0.018079 | 0.018079 | 0.0 | 3.15 Comm | 0.025148 | 0.025148 | 0.025148 | 0.0 | 4.38 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.08 Other | | 0.05827 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1394623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394623 -396.58715 -396.58715 100.49662 550.04888 -179.09992 -69.459106 -396.58715 0 1394700 -396.5873 -396.5873 0.6759572 -1.4793091 0.010468414 3.4967123 -396.5873 0 1394800 -396.5873 -396.5873 -0.04140353 -0.08435102 -0.095466286 0.055606715 -396.5873 0 1394900 -396.5873 -396.5873 -0.016606602 -0.0043138333 -0.035962641 -0.0095433305 -396.5873 0 1395000 -396.5873 -396.5873 0.00086713845 -0.0071550574 0.0093486313 0.00040784148 -396.5873 0 1395015 -396.5873 -396.5873 -1.1585918e-05 -0.0017448347 0.0017743249 -6.4247926e-05 -396.5873 0 Loop time of 0.414914 on 1 procs for 392 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.587151569 -396.587300515 -396.587300515 Force two-norm initial, final = 0.509072 2.71278e-06 Force max component initial, final = 0.480111 1.54916e-06 Final line search alpha, max atom move = 1 1.54916e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34968 | 0.34968 | 0.34968 | 0.0 | 84.28 Neigh | 0.0047078 | 0.0047078 | 0.0047078 | 0.0 | 1.13 Comm | 0.01087 | 0.01087 | 0.01087 | 0.0 | 2.62 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.09 Other | | 0.04919 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395015 -396.63776 -396.63776 139.40103 557.00543 -205.5762 66.773872 -396.63776 0 1395100 -396.6379 -396.6379 -0.20217578 -0.52651735 -0.40454687 0.32453689 -396.6379 0 1395200 -396.6379 -396.6379 0.0086621757 0.072757937 0.027867375 -0.074638785 -396.6379 0 1395300 -396.6379 -396.6379 0.20466363 0.23942604 0.11654163 0.25802323 -396.6379 0 1395400 -396.6379 -396.6379 -0.0077664343 -0.017436637 0.0020087701 -0.0078714359 -396.6379 0 1395500 -396.6379 -396.6379 -1.899204e-06 -8.8791433e-06 1.114649e-06 2.0668824e-06 -396.6379 0 1395600 -396.6379 -396.6379 -1.5689958e-08 -1.8209242e-07 -2.0948761e-07 3.4451015e-07 -396.6379 0 1395659 -396.6379 -396.6379 -1.1113814e-08 2.7682544e-09 -1.0623191e-08 -2.5486505e-08 -396.6379 0 Loop time of 0.958597 on 1 procs for 644 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 = -396.637764065 -396.637899262 -396.637899262 Force two-norm initial, final = 0.521929 3.04516e-11 Force max component initial, final = 0.486215 2.22499e-11 Final line search alpha, max atom move = 1 2.22499e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83491 | 0.83491 | 0.83491 | 0.0 | 87.10 Neigh | 0.006326 | 0.006326 | 0.006326 | 0.0 | 0.66 Comm | 0.035139 | 0.035139 | 0.035139 | 0.0 | 3.67 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.07 Other | | 0.08137 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395659 -396.6659 -396.6659 95.665263 446.24719 -244.56912 85.317724 -396.6659 0 1395700 -396.66601 -396.66601 -10.424318 -7.8550731 -8.930419 -14.487462 -396.66601 0 1395800 -396.66602 -396.66602 -0.39211029 -1.3560462 -0.48044446 0.66015982 -396.66602 0 1395900 -396.66602 -396.66602 0.01336899 -0.29464246 0.40827187 -0.07352244 -396.66602 0 1396000 -396.66602 -396.66602 0.0059224707 0.16689509 0.15280197 -0.30192965 -396.66602 0 1396100 -396.66602 -396.66602 0.0011514668 0.0010199782 0.0011245602 0.0013098621 -396.66602 0 1396200 -396.66602 -396.66602 4.42834e-07 3.7249839e-07 5.1329212e-07 4.4271149e-07 -396.66602 0 1396235 -396.66602 -396.66602 -2.6868205e-08 -6.761611e-08 3.6922567e-09 -1.6680763e-08 -396.66602 0 Loop time of 1.2919 on 1 procs for 576 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.665896506 -396.666016095 -396.666016095 Force two-norm initial, final = 0.450905 6.87177e-11 Force max component initial, final = 0.389572 5.90158e-11 Final line search alpha, max atom move = 1 5.90158e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1418 | 1.1418 | 1.1418 | 0.0 | 88.38 Neigh | 0.018453 | 0.018453 | 0.018453 | 0.0 | 1.43 Comm | 0.02527 | 0.02527 | 0.02527 | 0.0 | 1.96 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.05 Other | | 0.1056 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1396235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396235 -396.67165 -396.67165 54.837172 321.00196 -249.46381 92.973369 -396.67165 0 1396300 -396.67175 -396.67175 0.78204237 0.97569477 0.61632284 0.75410948 -396.67175 0 1396400 -396.67175 -396.67175 -0.045175602 -0.25045558 0.099593857 0.015334913 -396.67175 0 1396500 -396.67175 -396.67175 -0.03668232 0.019224026 -0.1761499 0.046878915 -396.67175 0 1396600 -396.67175 -396.67175 -0.0042060402 -0.0027893785 -0.0014605512 -0.008368191 -396.67175 0 1396700 -396.67175 -396.67175 -9.8820174e-07 -6.6799964e-06 -6.9935838e-06 1.0708975e-05 -396.67175 0 1396800 -396.67175 -396.67175 6.4616951e-09 -9.15589e-10 1.4167415e-08 6.1332594e-09 -396.67175 0 1396856 -396.67175 -396.67175 -3.1375312e-09 -5.1091196e-09 -1.962919e-09 -2.3405549e-09 -396.67175 0 Loop time of 1.23193 on 1 procs for 621 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.671650439 -396.671749055 -396.671749055 Force two-norm initial, final = 0.364635 5.4434e-12 Force max component initial, final = 0.280255 4.45983e-12 Final line search alpha, max atom move = 1 4.45983e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0704 | 1.0704 | 1.0704 | 0.0 | 86.89 Neigh | 0.006191 | 0.006191 | 0.006191 | 0.0 | 0.50 Comm | 0.048244 | 0.048244 | 0.048244 | 0.0 | 3.92 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.012839 | 0.012839 | 0.012839 | 0.0 | 1.04 Other | | 0.09414 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396856 -396.65631 -396.65631 43.709356 205.35524 -218.16676 143.93959 -396.65631 0 1396900 -396.65644 -396.65644 -0.92362041 2.8774022 -6.1150793 0.46681589 -396.65644 0 1397000 -396.65645 -396.65645 0.3281289 1.3295018 -1.1704748 0.82535973 -396.65645 0 1397100 -396.65645 -396.65645 -0.57808132 0.018975552 -1.1050961 -0.6481234 -396.65645 0 1397200 -396.65645 -396.65645 0.012159766 0.0050608445 -0.090921873 0.12234033 -396.65645 0 1397300 -396.65645 -396.65645 0.0028391818 0.00025950037 0.0046682305 0.0035898145 -396.65645 0 1397400 -396.65645 -396.65645 -1.278268e-07 -8.3647247e-06 1.8159413e-05 -1.0178168e-05 -396.65645 0 1397450 -396.65645 -396.65645 -8.1085583e-07 2.7122376e-07 -9.1288129e-07 -1.79091e-06 -396.65645 0 Loop time of 0.893405 on 1 procs for 594 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 = -396.656313468 -396.656454239 -396.656454239 Force two-norm initial, final = 0.291848 1.77423e-09 Force max component initial, final = 0.190483 1.5636e-09 Final line search alpha, max atom move = 1 1.5636e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73077 | 0.73077 | 0.73077 | 0.0 | 81.80 Neigh | 0.018838 | 0.018838 | 0.018838 | 0.0 | 2.11 Comm | 0.034708 | 0.034708 | 0.034708 | 0.0 | 3.88 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.08 Other | | 0.1083 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1397450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397450 -396.62062 -396.62062 46.446335 88.723042 -169.96482 220.58078 -396.62062 0 1397500 -396.62086 -396.62086 0.23300609 3.451666 -2.4992582 -0.25338956 -396.62086 0 1397600 -396.62087 -396.62087 1.3218761 -0.68905695 3.0188438 1.6358416 -396.62087 0 1397700 -396.62087 -396.62087 -0.057192327 -0.15309221 0.0022384382 -0.020723214 -396.62087 0 1397758 -396.62087 -396.62087 -0.0083754342 -0.012872439 -0.0070615633 -0.0051923009 -396.62087 0 Loop time of 0.367953 on 1 procs for 308 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.620624888 -396.620865231 -396.620865231 Force two-norm initial, final = 0.259269 1.36165e-05 Force max component initial, final = 0.192602 1.12398e-05 Final line search alpha, max atom move = 1 1.12398e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30836 | 0.30836 | 0.30836 | 0.0 | 83.80 Neigh | 0.015332 | 0.015332 | 0.015332 | 0.0 | 4.17 Comm | 0.010637 | 0.010637 | 0.010637 | 0.0 | 2.89 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.10 Other | | 0.0332 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1397758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397758 -396.56433 -396.56433 35.708862 -43.837566 -119.77207 270.73622 -396.56433 0 1397800 -396.5646 -396.5646 15.977428 19.51004 20.710573 7.7116703 -396.5646 0 1397900 -396.56462 -396.56462 1.4621643 3.716305 2.6720676 -2.0018798 -396.56462 0 1398000 -396.56462 -396.56462 1.7434278 2.5707255 3.5090866 -0.84952852 -396.56462 0 1398100 -396.56462 -396.56462 1.4131119 -0.054864436 1.3287655 2.9654346 -396.56462 0 1398200 -396.56463 -396.56463 0.018040377 0.012019972 0.022453448 0.019647711 -396.56463 0 1398300 -396.56463 -396.56463 0.0010849793 -0.0018033278 0.0047640201 0.00029424547 -396.56463 0 1398400 -396.56463 -396.56463 1.7419629e-05 2.4092598e-07 9.7860555e-05 -4.5842595e-05 -396.56463 0 1398500 -396.56463 -396.56463 7.9755051e-08 1.1471333e-07 8.2168461e-08 4.2383367e-08 -396.56463 0 1398547 -396.56463 -396.56463 1.0290453e-09 -2.2047674e-08 -3.5001186e-09 2.8634928e-08 -396.56463 0 Loop time of 1.24055 on 1 procs for 789 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 = -396.564328231 -396.564625252 -396.564625252 Force two-norm initial, final = 0.266971 3.18446e-11 Force max component initial, final = 0.23641 2.50015e-11 Final line search alpha, max atom move = 1 2.50015e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0295 | 1.0295 | 1.0295 | 0.0 | 82.99 Neigh | 0.073548 | 0.073548 | 0.073548 | 0.0 | 5.93 Comm | 0.024012 | 0.024012 | 0.024012 | 0.0 | 1.94 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.06 Other | | 0.1125 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398547 -396.48663 -396.48663 21.083152 -176.90793 -72.602601 312.75999 -396.48663 0 1398600 -396.487 -396.487 2.6253233 6.8104831 -1.49387 2.5593569 -396.487 0 1398700 -396.48701 -396.48701 1.4015564 1.4367926 1.6284135 1.1394631 -396.48701 0 1398800 -396.48701 -396.48701 -0.51994671 -0.29691569 -0.36424726 -0.8986772 -396.48701 0 1398900 -396.48701 -396.48701 0.056767058 -0.94822665 1.7747338 -0.65620598 -396.48701 0 1399000 -396.48701 -396.48701 0.020341439 -0.038565724 0.035308634 0.064281406 -396.48701 0 1399100 -396.48701 -396.48701 0.00032420085 -0.000712401 -0.0042608129 0.0059458164 -396.48701 0 1399200 -396.48701 -396.48701 0.0070105451 0.0066154351 0.0074271052 0.006989095 -396.48701 0 1399285 -396.48701 -396.48701 -1.4014014e-05 -1.5354706e-05 -1.4204372e-05 -1.2482965e-05 -396.48701 0 Loop time of 1.1143 on 1 procs for 738 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 = -396.486631315 -396.487010329 -396.487010329 Force two-norm initial, final = 0.326652 7.65588e-08 Force max component initial, final = 0.273118 1.58396e-08 Final line search alpha, max atom move = 1 1.58396e-08 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9679 | 0.9679 | 0.9679 | 0.0 | 86.86 Neigh | 0.016912 | 0.016912 | 0.016912 | 0.0 | 1.52 Comm | 0.022485 | 0.022485 | 0.022485 | 0.0 | 2.02 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.07 Other | | 0.106 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399285 -396.38849 -396.38849 40.448989 -273.5942 -25.462925 420.40409 -396.38849 0 1399300 -396.38917 -396.38917 -68.955712 17.529285 -156.35222 -68.044206 -396.38917 0 1399400 -396.3893 -396.3893 -10.561716 -10.816575 -9.1149086 -11.753664 -396.3893 0 1399500 -396.3893 -396.3893 -0.1087597 0.23351621 -0.61695028 0.057154972 -396.3893 0 1399600 -396.3893 -396.3893 -0.011866465 0.011364326 -0.048445738 0.0014820179 -396.3893 0 1399700 -396.3893 -396.3893 -2.4187876e-06 1.0039546e-06 2.0494713e-06 -1.0309789e-05 -396.3893 0 1399796 -396.3893 -396.3893 3.1114174e-09 -6.8831755e-09 3.559347e-08 -1.9376043e-08 -396.3893 0 Loop time of 1.11982 on 1 procs for 511 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.38849412 -396.389300804 -396.389300804 Force two-norm initial, final = 0.449649 6.25021e-11 Force max component initial, final = 0.367129 3.10832e-11 Final line search alpha, max atom move = 1 3.10832e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94452 | 0.94452 | 0.94452 | 0.0 | 84.35 Neigh | 0.017838 | 0.017838 | 0.017838 | 0.0 | 1.59 Comm | 0.015836 | 0.015836 | 0.015836 | 0.0 | 1.41 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.05 Other | | 0.141 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1399796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399796 -396.27595 -396.27595 99.714462 -327.49114 14.79213 611.8424 -396.27595 0 1399800 -396.27728 -396.27728 -660.07013 -348.5906 -860.76792 -770.85187 -396.27728 0 1399900 -396.27802 -396.27802 -3.8914737 17.819731 -16.997736 -12.496416 -396.27802 0 1400000 -396.27803 -396.27803 3.9509342 5.0417714 1.0851778 5.7258536 -396.27803 0 1400100 -396.27803 -396.27803 -0.68228736 1.377262 -1.7513144 -1.6728097 -396.27803 0 1400200 -396.27803 -396.27803 1.1793943 1.1135719 0.88567571 1.5389354 -396.27803 0 1400300 -396.27803 -396.27803 0.0040429734 -0.027860737 0.051455295 -0.011465637 -396.27803 0 1400400 -396.27803 -396.27803 -0.003669486 -0.0048374965 -0.0029645662 -0.0032063952 -396.27803 0 1400417 -396.27803 -396.27803 0.0012304116 0.00080098028 0.0030551396 -0.00016488495 -396.27803 0 Loop time of 0.767572 on 1 procs for 621 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.275949635 -396.278028924 -396.278028924 Force two-norm initial, final = 0.627096 5.32158e-06 Force max component initial, final = 0.534334 2.66823e-06 Final line search alpha, max atom move = 1 2.66823e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62515 | 0.62515 | 0.62515 | 0.0 | 81.45 Neigh | 0.056748 | 0.056748 | 0.056748 | 0.0 | 7.39 Comm | 0.01938 | 0.01938 | 0.01938 | 0.0 | 2.52 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.08 Other | | 0.06554 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400417 -396.15919 -396.15919 108.65058 -379.75562 32.389409 673.31796 -396.15919 0 1400500 -396.16192 -396.16192 5.3334493 3.1782218 3.7176855 9.1044406 -396.16192 0 1400600 -396.16194 -396.16194 0.37216285 -0.42030465 2.4751259 -0.93833269 -396.16194 0 1400700 -396.16194 -396.16194 0.1244057 0.098448848 0.14818776 0.12658049 -396.16194 0 1400800 -396.16194 -396.16194 1.970334e-08 -0.0011703907 0.0011128109 5.7638914e-05 -396.16194 0 1400900 -396.16194 -396.16194 5.6630014e-08 5.6714292e-08 5.1676169e-08 6.149958e-08 -396.16194 0 1401000 -396.16194 -396.16194 6.2254131e-09 1.9838227e-08 1.8356092e-08 -1.951808e-08 -396.16194 0 1401072 -396.16194 -396.16194 -5.4983203e-11 2.2546911e-09 9.0980162e-10 -3.3294423e-09 -396.16194 0 Loop time of 0.806824 on 1 procs for 655 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 = -396.159187985 -396.161941273 -396.161941273 Force two-norm initial, final = 0.701085 4.84029e-12 Force max component initial, final = 0.588093 2.90745e-12 Final line search alpha, max atom move = 1 2.90745e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67876 | 0.67876 | 0.67876 | 0.0 | 84.13 Neigh | 0.023472 | 0.023472 | 0.023472 | 0.0 | 2.91 Comm | 0.018555 | 0.018555 | 0.018555 | 0.0 | 2.30 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.08 Other | | 0.08528 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 52 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 : 1401072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401072 -396.04414 -396.04414 104.288 -361.90599 55.684047 619.08595 -396.04414 0 1401100 -396.04648 -396.04648 32.27586 7.6168889 54.264952 34.945739 -396.04648 0 1401200 -396.04664 -396.04664 0.17335383 5.4499288 -1.9918273 -2.9380401 -396.04664 0 1401300 -396.04664 -396.04664 0.027936666 0.25437429 -0.23061147 0.060047178 -396.04664 0 1401400 -396.04664 -396.04664 0.028522282 -0.093059993 0.16552645 0.013100387 -396.04664 0 1401500 -396.04664 -396.04664 6.0790008e-06 0.00091546987 0.0018995055 -0.0027967384 -396.04664 0 1401600 -396.04664 -396.04664 -2.9075181e-08 -1.5462863e-07 -8.9017114e-08 1.564202e-07 -396.04664 0 1401700 -396.04664 -396.04664 1.112387e-08 2.5333023e-08 -5.8432274e-10 8.62291e-09 -396.04664 0 1401737 -396.04664 -396.04664 5.7435567e-09 4.4755622e-09 1.0407454e-08 2.3476541e-09 -396.04664 0 Loop time of 1.41108 on 1 procs for 665 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.044139439 -396.046640796 -396.046640796 Force two-norm initial, final = 0.653133 1.30405e-11 Force max component initial, final = 0.540801 9.09181e-12 Final line search alpha, max atom move = 1 9.09181e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1661 | 1.1661 | 1.1661 | 0.0 | 82.64 Neigh | 0.034928 | 0.034928 | 0.034928 | 0.0 | 2.48 Comm | 0.048664 | 0.048664 | 0.048664 | 0.0 | 3.45 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.05 Other | | 0.1605 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401737 -395.93615 -395.93615 129.35073 -273.60498 85.405297 576.25186 -395.93615 0 1401800 -395.93838 -395.93838 -6.1698131 9.5734908 -69.902282 41.819352 -395.93838 0 1401900 -395.9384 -395.9384 0.9971496 1.7921197 1.0598854 0.13944366 -395.9384 0 1402000 -395.9384 -395.9384 0.044707608 0.20723428 -0.24557143 0.17245998 -395.9384 0 1402028 -395.9384 -395.9384 0.030130632 0.042518636 0.061703809 -0.013830549 -395.9384 0 Loop time of 0.341953 on 1 procs for 291 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.936153708 -395.938402059 -395.938402059 Force two-norm initial, final = 0.586653 0.000113845 Force max component initial, final = 0.503457 5.39137e-05 Final line search alpha, max atom move = 1 5.39137e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27336 | 0.27336 | 0.27336 | 0.0 | 79.94 Neigh | 0.020885 | 0.020885 | 0.020885 | 0.0 | 6.11 Comm | 0.0092294 | 0.0092294 | 0.0092294 | 0.0 | 2.70 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.08 Other | | 0.03812 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1402028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402028 -395.84186 -395.84186 144.99357 -193.93029 102.30818 526.60282 -395.84186 0 1402100 -395.84371 -395.84371 -5.1639809 11.957658 -6.0688625 -21.380738 -395.84371 0 1402200 -395.84373 -395.84373 1.2338033 -1.1564791 1.8169722 3.0409167 -395.84373 0 1402300 -395.84373 -395.84373 1.1875352 2.055743 0.43284094 1.0740217 -395.84373 0 1402400 -395.84373 -395.84373 0.06202775 0.24655511 -0.021222529 -0.03924933 -395.84373 0 1402500 -395.84373 -395.84373 0.0082696655 0.012430161 0.0088220382 0.0035567974 -395.84373 0 1402594 -395.84373 -395.84373 0.005096984 0.0061196706 -0.0077387977 0.016910079 -395.84373 0 Loop time of 0.946397 on 1 procs for 566 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.841863483 -395.843730385 -395.843730385 Force two-norm initial, final = 0.520064 1.91756e-05 Force max component initial, final = 0.460162 1.47757e-05 Final line search alpha, max atom move = 1 1.47757e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81912 | 0.81912 | 0.81912 | 0.0 | 86.55 Neigh | 0.023447 | 0.023447 | 0.023447 | 0.0 | 2.48 Comm | 0.015392 | 0.015392 | 0.015392 | 0.0 | 1.63 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.06 Other | | 0.08777 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402594 -395.76597 -395.76597 105.22166 -216.97252 92.990948 439.64656 -395.76597 0 1402600 -395.76681 -395.76681 61.395857 126.04781 90.193262 -32.053503 -395.76681 0 1402700 -395.7672 -395.7672 -9.7814506 -7.7011367 -26.301428 4.658213 -395.7672 0 1402800 -395.7672 -395.7672 -0.86760014 -2.5629778 -0.12150437 0.081681751 -395.7672 0 1402900 -395.7672 -395.7672 -0.68233851 -0.013513656 0.029914804 -2.0634167 -395.7672 0 1403000 -395.7672 -395.7672 0.059874598 0.52559841 -0.58103994 0.23506532 -395.7672 0 1403100 -395.7672 -395.7672 0.035708393 0.057968758 0.019454377 0.029702045 -395.7672 0 1403200 -395.7672 -395.7672 9.7044111e-05 0.00026586088 -3.608284e-05 6.1354287e-05 -395.7672 0 1403300 -395.7672 -395.7672 -0.00018934103 -0.00018973445 -0.00018737335 -0.00019091527 -395.7672 0 1403400 -395.7672 -395.7672 1.0736632e-07 1.4983324e-07 5.5207126e-08 1.1705859e-07 -395.7672 0 1403422 -395.7672 -395.7672 -5.0405329e-10 1.7022706e-09 1.2503312e-09 -4.4647618e-09 -395.7672 0 Loop time of 1.41125 on 1 procs for 828 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.765968998 -395.767203635 -395.767203635 Force two-norm initial, final = 0.451092 6.58828e-12 Force max component initial, final = 0.384254 3.90198e-12 Final line search alpha, max atom move = 1 3.90198e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2365 | 1.2365 | 1.2365 | 0.0 | 87.62 Neigh | 0.052544 | 0.052544 | 0.052544 | 0.0 | 3.72 Comm | 0.02393 | 0.02393 | 0.02393 | 0.0 | 1.70 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.06 Other | | 0.09726 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403422 -395.70965 -395.70965 25.761347 -312.90067 68.721043 321.46367 -395.70965 0 1403500 -395.71024 -395.71024 0.57286697 1.1420372 0.82585846 -0.24929472 -395.71024 0 1403600 -395.71024 -395.71024 -0.17127488 -1.5749095 0.89900056 0.16208427 -395.71024 0 1403700 -395.71024 -395.71024 -0.40029942 0.043052832 -0.45735174 -0.78659934 -395.71024 0 1403800 -395.71024 -395.71024 -0.0062608046 0.085039364 -0.059995097 -0.043826681 -395.71024 0 1403873 -395.71024 -395.71024 0.00095513041 0.0062060176 -0.009182969 0.0058423426 -395.71024 0 Loop time of 0.682663 on 1 procs for 451 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.70964781 -395.710240371 -395.710240371 Force two-norm initial, final = 0.403353 1.09996e-05 Force max component initial, final = 0.281009 8.02733e-06 Final line search alpha, max atom move = 1 8.02733e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57836 | 0.57836 | 0.57836 | 0.0 | 84.72 Neigh | 0.0181 | 0.0181 | 0.0181 | 0.0 | 2.65 Comm | 0.029119 | 0.029119 | 0.029119 | 0.0 | 4.27 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.06 Other | | 0.05656 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403873 -395.67386 -395.67386 11.197772 -249.46808 47.676165 235.38523 -395.67386 0 1403900 -395.67409 -395.67409 -4.0736225 -4.2343629 -8.6151864 0.62868174 -395.67409 0 1404000 -395.67412 -395.67412 -0.78850506 -0.80902313 -0.2146097 -1.3418823 -395.67412 0 1404100 -395.67412 -395.67412 0.011792334 0.11601796 -0.018494827 -0.062146131 -395.67412 0 1404200 -395.67412 -395.67412 0.0012448079 0.0018783326 0.00051315373 0.0013429374 -395.67412 0 1404300 -395.67412 -395.67412 -1.0489452e-07 -1.1356868e-07 -2.0448957e-07 3.3746829e-09 -395.67412 0 1404400 -395.67412 -395.67412 1.1511669e-08 1.3428469e-08 6.7117639e-09 1.4394775e-08 -395.67412 0 1404414 -395.67412 -395.67412 -1.2097004e-10 -2.5237455e-10 -2.183758e-10 1.0784022e-10 -395.67412 0 Loop time of 0.842586 on 1 procs for 541 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 = -395.673859011 -395.674116289 -395.674116289 Force two-norm initial, final = 0.305624 1.6163e-12 Force max component initial, final = 0.218093 4.66217e-13 Final line search alpha, max atom move = 1 4.66217e-13 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74953 | 0.74953 | 0.74953 | 0.0 | 88.96 Neigh | 0.013969 | 0.013969 | 0.013969 | 0.0 | 1.66 Comm | 0.01518 | 0.01518 | 0.01518 | 0.0 | 1.80 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.06 Other | | 0.06324 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404414 -395.66103 -395.66103 40.015447 -70.162198 28.03085 162.17769 -395.66103 0 1404500 -395.66111 -395.66111 -0.74378076 0.84497785 -0.62259668 -2.4537234 -395.66111 0 1404600 -395.66111 -395.66111 1.2557813 1.5202007 0.6826705 1.5644728 -395.66111 0 1404700 -395.66111 -395.66111 -0.25944774 -0.83572491 0.18647341 -0.12909171 -395.66111 0 1404800 -395.66111 -395.66111 0.0075058149 -0.030069612 0.011190056 0.041397 -395.66111 0 1404900 -395.66111 -395.66111 0.0027122361 0.0024507013 0.0023086195 0.0033773875 -395.66111 0 1405000 -395.66111 -395.66111 0.00044788929 0.00054794192 0.00042602508 0.00036970085 -395.66111 0 1405100 -395.66111 -395.66111 2.9414144e-05 5.7766923e-05 1.5123807e-05 1.5351702e-05 -395.66111 0 1405200 -395.66111 -395.66111 -7.8451335e-08 -7.4631269e-08 -7.8842745e-08 -8.1879989e-08 -395.66111 0 1405255 -395.66111 -395.66111 -1.2419393e-09 -2.2851899e-09 -3.083167e-09 1.642539e-09 -395.66111 0 Loop time of 1.03625 on 1 procs for 841 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.661029931 -395.661113665 -395.661113665 Force two-norm initial, final = 0.157707 7.79615e-12 Force max component initial, final = 0.14179 2.69568e-12 Final line search alpha, max atom move = 1 2.69568e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91032 | 0.91032 | 0.91032 | 0.0 | 87.85 Neigh | 0.0087953 | 0.0087953 | 0.0087953 | 0.0 | 0.85 Comm | 0.037475 | 0.037475 | 0.037475 | 0.0 | 3.62 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.08 Other | | 0.07868 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1405255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405255 -395.67234 -395.67234 67.624394 126.15849 6.5649652 70.149723 -395.67234 0 1405300 -395.67236 -395.67236 -0.57911185 -1.2030902 -0.44960247 -0.084642833 -395.67236 0 1405400 -395.67236 -395.67236 -0.67397395 0.16142196 -1.1293936 -1.0539502 -395.67236 0 1405500 -395.67236 -395.67236 -0.067638571 -0.00067018919 -0.097421359 -0.10482417 -395.67236 0 1405600 -395.67236 -395.67236 -0.046259303 -0.00091099528 -0.076638778 -0.061228136 -395.67236 0 1405700 -395.67236 -395.67236 -9.7446171e-07 -3.5088399e-05 -3.0889654e-05 6.3054668e-05 -395.67236 0 1405800 -395.67236 -395.67236 -5.3804006e-08 -4.3411214e-08 -8.0502262e-08 -3.7498543e-08 -395.67236 0 1405900 -395.67236 -395.67236 4.4121059e-09 8.795849e-09 -2.2194711e-09 6.6599399e-09 -395.67236 0 1405901 -395.67236 -395.67236 -8.0025321e-09 -3.7412118e-09 -1.6282616e-08 -3.9837688e-09 -395.67236 0 Loop time of 1.25402 on 1 procs for 646 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.67234289 -395.672364972 -395.672364972 Force two-norm initial, final = 0.127141 1.50814e-11 Force max component initial, final = 0.110305 1.42377e-11 Final line search alpha, max atom move = 1 1.42377e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1279 | 1.1279 | 1.1279 | 0.0 | 89.94 Neigh | 0.0044 | 0.0044 | 0.0044 | 0.0 | 0.35 Comm | 0.017142 | 0.017142 | 0.017142 | 0.0 | 1.37 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.05 Other | | 0.1038 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1405901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405901 -395.70703 -395.70703 57.874179 257.79464 -20.177799 -63.994305 -395.70703 0 1406000 -395.70717 -395.70717 -1.4311114 -2.0117846 -0.32714205 -1.9544075 -395.70717 0 1406100 -395.70717 -395.70717 -0.9241296 -2.8960748 0.15328966 -0.029603713 -395.70717 0 1406200 -395.70717 -395.70717 -0.1869804 0.095747088 -0.22422943 -0.43245887 -395.70717 0 1406300 -395.70717 -395.70717 0.0076967729 0.05447043 0.045207913 -0.076588025 -395.70717 0 1406400 -395.70717 -395.70717 -0.0044443804 0.0071613249 -0.0074405896 -0.013053877 -395.70717 0 1406500 -395.70717 -395.70717 3.0794479e-06 1.2842322e-05 -1.226236e-05 8.6583814e-06 -395.70717 0 1406600 -395.70717 -395.70717 1.145274e-06 -1.5735319e-06 2.7465087e-06 2.2628454e-06 -395.70717 0 1406663 -395.70717 -395.70717 1.1613599e-07 5.4643957e-08 9.0322364e-08 2.0344165e-07 -395.70717 0 Loop time of 0.877364 on 1 procs for 762 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 = -395.707031061 -395.707169643 -395.707169643 Force two-norm initial, final = 0.236224 2.01776e-10 Force max component initial, final = 0.22541 1.77898e-10 Final line search alpha, max atom move = 1 1.77898e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73744 | 0.73744 | 0.73744 | 0.0 | 84.05 Neigh | 0.04076 | 0.04076 | 0.04076 | 0.0 | 4.65 Comm | 0.020238 | 0.020238 | 0.020238 | 0.0 | 2.31 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.08 Other | | 0.07806 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406663 -395.76373 -395.76373 -26.131332 235.97813 -55.303546 -259.06858 -395.76373 0 1406700 -395.76433 -395.76433 9.2337863 30.7908 14.660496 -17.749937 -395.76433 0 1406800 -395.76438 -395.76438 2.1407373 4.4076683 -2.2298062 4.2443497 -395.76438 0 1406900 -395.76438 -395.76438 0.70704799 -0.47482405 0.90046589 1.6955021 -395.76438 0 1407000 -395.76438 -395.76438 0.39399655 0.047118089 0.90502164 0.22984993 -395.76438 0 1407100 -395.76438 -395.76438 0.59968848 0.29673598 0.92363256 0.57869691 -395.76438 0 1407200 -395.76438 -395.76438 0.013578521 0.0033792555 0.018049256 0.01930705 -395.76438 0 1407300 -395.76438 -395.76438 0.0024021459 0.043616301 0.013320995 -0.049730859 -395.76438 0 1407400 -395.76438 -395.76438 -0.0034309735 -0.003608664 0.0015869114 -0.0082711679 -395.76438 0 1407490 -395.76438 -395.76438 -8.0007909e-06 -7.3668692e-06 -8.5270562e-06 -8.1084473e-06 -395.76438 0 Loop time of 1.19497 on 1 procs for 827 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.763729037 -395.764384658 -395.764384658 Force two-norm initial, final = 0.320541 1.21569e-08 Force max component initial, final = 0.226524 7.45556e-09 Final line search alpha, max atom move = 1 7.45556e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0038 | 1.0038 | 1.0038 | 0.0 | 84.01 Neigh | 0.038275 | 0.038275 | 0.038275 | 0.0 | 3.20 Comm | 0.04097 | 0.04097 | 0.04097 | 0.0 | 3.43 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.08 Other | | 0.1108 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407490 -395.84267 -395.84267 -148.88067 118.32419 -86.027013 -478.9392 -395.84267 0 1407500 -395.844 -395.844 -17.051385 -191.32837 -45.843911 186.01812 -395.844 0 1407600 -395.84436 -395.84436 0.70393735 1.2840405 -5.7079524 6.535724 -395.84436 0 1407700 -395.84437 -395.84437 -0.68312706 -1.532539 0.48668015 -1.0035224 -395.84437 0 1407800 -395.84437 -395.84437 -0.010572429 0.28731744 -0.13375692 -0.18527781 -395.84437 0 1407877 -395.84437 -395.84437 -0.0023023823 0.0035060645 -0.0036846103 -0.0067286012 -395.84437 0 Loop time of 0.765421 on 1 procs for 387 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.842674753 -395.844367079 -395.844367079 Force two-norm initial, final = 0.456287 2.41063e-05 Force max component initial, final = 0.418729 5.88297e-06 Final line search alpha, max atom move = 1 5.88297e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64299 | 0.64299 | 0.64299 | 0.0 | 84.00 Neigh | 0.026664 | 0.026664 | 0.026664 | 0.0 | 3.48 Comm | 0.02537 | 0.02537 | 0.02537 | 0.0 | 3.31 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.06 Other | | 0.06986 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407877 -395.94329 -395.94329 -187.65592 141.77042 -86.935854 -617.80231 -395.94329 0 1407900 -395.94558 -395.94558 2.515687 21.540785 -3.9033442 -10.09038 -395.94558 0 1408000 -395.94583 -395.94583 -2.4122356 -2.6898491 -0.8166502 -3.7302074 -395.94583 0 1408100 -395.94583 -395.94583 0.76045373 0.2441987 1.4219384 0.6152241 -395.94583 0 1408200 -395.94583 -395.94583 0.11494744 -0.029864824 0.27707171 0.09763545 -395.94583 0 1408300 -395.94583 -395.94583 0.00021351933 0.0024299075 -0.002342493 0.00055314348 -395.94583 0 1408400 -395.94583 -395.94583 2.8378771e-05 3.427168e-05 2.3064191e-05 2.7800443e-05 -395.94583 0 1408500 -395.94583 -395.94583 -1.3179001e-06 -1.2694753e-06 -1.3910052e-06 -1.2932199e-06 -395.94583 0 1408543 -395.94583 -395.94583 -3.4703553e-10 -5.7782784e-09 -4.2782802e-09 9.015452e-09 -395.94583 0 Loop time of 0.80958 on 1 procs for 666 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.9432888 -395.945832249 -395.945832249 Force two-norm initial, final = 0.581703 2.14079e-11 Force max component initial, final = 0.540004 7.88074e-12 Final line search alpha, max atom move = 1 7.88074e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67679 | 0.67679 | 0.67679 | 0.0 | 83.60 Neigh | 0.031744 | 0.031744 | 0.031744 | 0.0 | 3.92 Comm | 0.021423 | 0.021423 | 0.021423 | 0.0 | 2.65 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.08 Other | | 0.0788 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408543 -396.06051 -396.06051 -156.29431 265.86503 -64.125874 -670.6221 -396.06051 0 1408600 -396.06327 -396.06327 21.540917 30.181944 -22.979004 57.419809 -396.06327 0 1408700 -396.0634 -396.0634 0.80141783 0.67638942 2.3820928 -0.65422868 -396.0634 0 1408800 -396.0634 -396.0634 0.22797949 0.40677536 0.70262777 -0.42546468 -396.0634 0 1408900 -396.0634 -396.0634 -0.085988603 -0.087425986 -0.18870026 0.018160435 -396.0634 0 1409000 -396.0634 -396.0634 -0.00022479178 -0.00050144877 0.00013447715 -0.00030740371 -396.0634 0 1409100 -396.0634 -396.0634 -5.0870681e-09 -4.9368964e-08 1.7827052e-08 1.6280707e-08 -396.0634 0 1409200 -396.0634 -396.0634 -4.9649704e-09 -8.7997177e-09 4.3277826e-09 -1.0422976e-08 -396.0634 0 1409234 -396.0634 -396.0634 -7.6606713e-10 -4.0441281e-09 -4.2781412e-09 6.0240679e-09 -396.0634 0 Loop time of 0.861065 on 1 procs for 691 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.06050672 -396.06339808 -396.06339808 Force two-norm initial, final = 0.656797 7.55512e-12 Force max component initial, final = 0.58601 5.26477e-12 Final line search alpha, max atom move = 1 5.26477e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72716 | 0.72716 | 0.72716 | 0.0 | 84.45 Neigh | 0.025921 | 0.025921 | 0.025921 | 0.0 | 3.01 Comm | 0.04128 | 0.04128 | 0.04128 | 0.0 | 4.79 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.08 Other | | 0.06584 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 52 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 : 1409234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409234 -396.18633 -396.18633 -105.93934 385.56883 -31.809754 -671.57709 -396.18633 0 1409300 -396.18922 -396.18922 14.266902 47.01244 -8.4724003 4.2606674 -396.18922 0 1409400 -396.18925 -396.18925 -0.18227021 -1.0697838 0.59601403 -0.073040863 -396.18925 0 1409500 -396.18925 -396.18925 -0.04157393 -0.090674044 0.06649296 -0.10054071 -396.18925 0 1409600 -396.18925 -396.18925 0.042640394 0.21261528 -0.077701746 -0.0069923486 -396.18925 0 1409700 -396.18925 -396.18925 -7.2534851e-05 0.00062160542 -0.0013574025 0.0005181925 -396.18925 0 1409795 -396.18925 -396.18925 7.1449623e-05 -1.1084079e-05 0.00012525968 0.00010017327 -396.18925 0 Loop time of 0.681001 on 1 procs for 561 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.186331137 -396.189250351 -396.189250351 Force two-norm initial, final = 0.700994 1.42038e-07 Force max component initial, final = 0.586707 1.09422e-07 Final line search alpha, max atom move = 1 1.09422e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57056 | 0.57056 | 0.57056 | 0.0 | 83.78 Neigh | 0.02744 | 0.02744 | 0.02744 | 0.0 | 4.03 Comm | 0.017534 | 0.017534 | 0.017534 | 0.0 | 2.57 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.08 Other | | 0.06478 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409795 -396.31293 -396.31293 -86.764709 408.55344 -8.8829098 -659.96466 -396.31293 0 1409800 -396.31486 -396.31486 -139.87685 210.94037 -254.06422 -376.50669 -396.31486 0 1409900 -396.3157 -396.3157 -1.4829143 -4.6775422 3.8035618 -3.5747624 -396.3157 0 1410000 -396.31572 -396.31572 -0.50929562 -0.25757003 -0.62419499 -0.64612184 -396.31572 0 1410100 -396.31572 -396.31572 0.44550733 0.23028815 0.25581092 0.85042292 -396.31572 0 1410200 -396.31572 -396.31572 -1.4498663e-06 -8.8534895e-06 4.4296136e-06 7.4276903e-08 -396.31572 0 1410300 -396.31572 -396.31572 -1.017088e-08 -1.2711195e-08 -9.91788e-09 -7.883565e-09 -396.31572 0 1410391 -396.31572 -396.31572 6.6522062e-09 1.7071791e-09 5.7949366e-09 1.2454503e-08 -396.31572 0 Loop time of 1.20552 on 1 procs for 596 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.312933705 -396.315716852 -396.315716852 Force two-norm initial, final = 0.702182 1.24571e-11 Force max component initial, final = 0.576463 1.08812e-11 Final line search alpha, max atom move = 1 1.08812e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96083 | 0.96083 | 0.96083 | 0.0 | 79.70 Neigh | 0.090697 | 0.090697 | 0.090697 | 0.0 | 7.52 Comm | 0.049571 | 0.049571 | 0.049571 | 0.0 | 4.11 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.05 Other | | 0.1037 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410391 -396.43282 -396.43282 -44.482998 368.39339 19.728793 -521.57117 -396.43282 0 1410400 -396.43404 -396.43404 -161.47322 -117.74633 -431.21563 64.542301 -396.43404 0 1410500 -396.43434 -396.43434 6.674214 5.6580519 4.2492154 10.115375 -396.43434 0 1410600 -396.43434 -396.43434 -0.34450549 -2.2004995 -0.948374 2.115357 -396.43434 0 1410700 -396.43435 -396.43435 -1.4224198 -1.9496481 -1.2796309 -1.0379804 -396.43435 0 1410800 -396.43435 -396.43435 -0.015666878 0.011096697 0.014287036 -0.072384365 -396.43435 0 1410900 -396.43435 -396.43435 -0.00024675682 0.00018225774 -0.00087796912 -4.4559066e-05 -396.43435 0 1411000 -396.43435 -396.43435 -4.1647071e-05 -2.5488917e-05 -0.00016705429 6.7601995e-05 -396.43435 0 1411100 -396.43435 -396.43435 4.3124514e-07 3.6188893e-07 5.287188e-07 4.031277e-07 -396.43435 0 1411200 -396.43435 -396.43435 2.3750212e-08 4.6446868e-08 -3.3510781e-08 5.8314549e-08 -396.43435 0 1411222 -396.43435 -396.43435 5.5957956e-09 3.6984317e-09 6.8206125e-09 6.2683428e-09 -396.43435 0 Loop time of 1.56252 on 1 procs for 831 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.432822606 -396.434345306 -396.434345306 Force two-norm initial, final = 0.575238 1.02995e-11 Force max component initial, final = 0.455517 5.95687e-12 Final line search alpha, max atom move = 1 5.95687e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2839 | 1.2839 | 1.2839 | 0.0 | 82.17 Neigh | 0.071755 | 0.071755 | 0.071755 | 0.0 | 4.59 Comm | 0.050289 | 0.050289 | 0.050289 | 0.0 | 3.22 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.06 Other | | 0.1555 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411222 -396.53488 -396.53488 2.6307709 305.85256 73.802144 -371.76239 -396.53488 0 1411300 -396.53548 -396.53548 -4.6945464 -13.279691 5.0752627 -5.8792106 -396.53548 0 1411400 -396.53548 -396.53548 -0.31398916 -0.18006063 0.2547485 -1.0166554 -396.53548 0 1411500 -396.53548 -396.53548 0.086014391 0.17778776 0.07943947 0.00081594648 -396.53548 0 1411600 -396.53548 -396.53548 -0.0014825727 -0.010833823 -0.00055305424 0.0069391595 -396.53548 0 1411700 -396.53548 -396.53548 -6.5884847e-05 -2.6076263e-05 -3.3784364e-05 -0.00013779392 -396.53548 0 1411707 -396.53548 -396.53548 7.5791182e-05 6.3594827e-05 7.1632295e-05 9.2146426e-05 -396.53548 0 Loop time of 0.471622 on 1 procs for 485 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.534880392 -396.535481365 -396.535481365 Force two-norm initial, final = 0.432884 1.35751e-07 Force max component initial, final = 0.32466 8.0488e-08 Final line search alpha, max atom move = 1 8.0488e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39044 | 0.39044 | 0.39044 | 0.0 | 82.79 Neigh | 0.013524 | 0.013524 | 0.013524 | 0.0 | 2.87 Comm | 0.012963 | 0.012963 | 0.012963 | 0.0 | 2.75 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.10 Other | | 0.05413 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1411707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411707 -396.61444 -396.61444 -10.200378 181.31525 125.04613 -336.96252 -396.61444 0 1411800 -396.61486 -396.61486 -0.74488538 -3.0900362 -1.4256937 2.2810738 -396.61486 0 1411900 -396.61487 -396.61487 -1.1649201 -4.0525906 0.7076419 -0.14981147 -396.61487 0 1412000 -396.61487 -396.61487 -0.069582555 0.096289736 -0.26408129 -0.040956114 -396.61487 0 1412025 -396.61487 -396.61487 0.0052023426 0.0057692327 0.0027520994 0.0070856958 -396.61487 0 Loop time of 0.674607 on 1 procs for 318 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.614444106 -396.614870687 -396.614870687 Force two-norm initial, final = 0.356489 1.41852e-05 Force max component initial, final = 0.294264 6.18895e-06 Final line search alpha, max atom move = 1 6.18895e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54809 | 0.54809 | 0.54809 | 0.0 | 81.25 Neigh | 0.051094 | 0.051094 | 0.051094 | 0.0 | 7.57 Comm | 0.010433 | 0.010433 | 0.010433 | 0.0 | 1.55 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.05 Other | | 0.06459 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412025 -396.67194 -396.67194 -32.883712 38.44652 172.55284 -309.65049 -396.67194 0 1412100 -396.67232 -396.67232 -3.6853812 0.074739515 -2.2905916 -8.8402915 -396.67232 0 1412200 -396.67232 -396.67232 -1.9432508 -2.9834037 0.6430954 -3.4894442 -396.67232 0 1412300 -396.67232 -396.67232 -1.2777904 -2.8622149 -0.81402861 -0.15712764 -396.67232 0 1412400 -396.67232 -396.67232 0.69864264 -0.25173375 0.24878088 2.0988808 -396.67232 0 1412500 -396.67232 -396.67232 0.25472505 0.39648955 0.10053515 0.26715044 -396.67232 0 1412600 -396.67232 -396.67232 0.036867021 -0.04165144 0.033964254 0.11828825 -396.67232 0 1412700 -396.67232 -396.67232 -0.0021662018 -0.014339835 -0.00021580177 0.0080570317 -396.67232 0 1412800 -396.67232 -396.67232 -6.8956481e-07 -1.0715556e-05 -1.9670865e-05 2.8317727e-05 -396.67232 0 1412900 -396.67232 -396.67232 -2.5986655e-07 -4.1176045e-07 -8.135931e-08 -2.8647989e-07 -396.67232 0 1412992 -396.67232 -396.67232 2.5649401e-09 4.4214855e-09 -1.43623e-09 4.7095647e-09 -396.67232 0 Loop time of 1.0093 on 1 procs for 967 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.671937444 -396.672324664 -396.672324664 Force two-norm initial, final = 0.315867 8.91203e-12 Force max component initial, final = 0.270404 4.11326e-12 Final line search alpha, max atom move = 1 4.11326e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86767 | 0.86767 | 0.86767 | 0.0 | 85.97 Neigh | 0.013309 | 0.013309 | 0.013309 | 0.0 | 1.32 Comm | 0.029015 | 0.029015 | 0.029015 | 0.0 | 2.87 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.11 Other | | 0.09802 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412992 -396.70817 -396.70817 -35.305075 -87.321635 218.77581 -237.36939 -396.70817 0 1413000 -396.70834 -396.70834 -5.5746641 17.176796 -9.206214 -24.694574 -396.70834 0 1413100 -396.70844 -396.70844 -0.40747355 -0.23860348 -0.11367615 -0.87014101 -396.70844 0 1413200 -396.70844 -396.70844 -0.0015415206 -0.036527236 -0.014556992 0.046459665 -396.70844 0 1413300 -396.70844 -396.70844 0.0068662298 -0.022149314 0.025380716 0.017367287 -396.70844 0 1413400 -396.70844 -396.70844 3.2443308e-06 1.8236327e-06 1.1940064e-05 -4.0307046e-06 -396.70844 0 1413500 -396.70844 -396.70844 -3.8066416e-09 -1.4508546e-08 -5.1158304e-09 8.2044521e-09 -396.70844 0 1413516 -396.70844 -396.70844 -2.9628575e-08 -2.2565592e-08 -3.2888649e-08 -3.3431485e-08 -396.70844 0 Loop time of 0.661604 on 1 procs for 524 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.708170139 -396.708436532 -396.708436532 Force two-norm initial, final = 0.295168 4.77233e-11 Force max component initial, final = 0.207272 2.91957e-11 Final line search alpha, max atom move = 1 2.91957e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56679 | 0.56679 | 0.56679 | 0.0 | 85.67 Neigh | 0.013195 | 0.013195 | 0.013195 | 0.0 | 1.99 Comm | 0.015497 | 0.015497 | 0.015497 | 0.0 | 2.34 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.08 Other | | 0.06544 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1413516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413516 -396.72301 -396.72301 -20.548216 -194.0907 255.72366 -123.27761 -396.72301 0 1413600 -396.72312 -396.72312 5.2103585 9.3307113 3.1213118 3.1790524 -396.72312 0 1413700 -396.72312 -396.72312 2.0087927 1.8663201 0.56583932 3.5942187 -396.72312 0 1413800 -396.72312 -396.72312 1.1750679 1.3779382 1.1791277 0.96813772 -396.72312 0 1413900 -396.72312 -396.72312 -0.23019293 0.25558211 -1.5257642 0.57960329 -396.72312 0 1414000 -396.72312 -396.72312 -0.01414722 -0.056680385 0.020100567 -0.0058618425 -396.72312 0 1414083 -396.72312 -396.72312 -0.00013677615 -6.5085194e-05 6.5493535e-05 -0.00041073679 -396.72312 0 Loop time of 0.560967 on 1 procs for 567 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.723008399 -396.723123822 -396.723123822 Force two-norm initial, final = 0.301407 4.18777e-07 Force max component initial, final = 0.223288 3.58658e-07 Final line search alpha, max atom move = 1 3.58658e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48138 | 0.48138 | 0.48138 | 0.0 | 85.81 Neigh | 0.0092974 | 0.0092974 | 0.0092974 | 0.0 | 1.66 Comm | 0.016405 | 0.016405 | 0.016405 | 0.0 | 2.92 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.11 Other | | 0.05317 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1414083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414083 -396.7154 -396.7154 -17.805351 -294.4851 265.11613 -24.047087 -396.7154 0 1414100 -396.71547 -396.71547 -0.78813201 -3.0039757 -0.49512036 1.1347 -396.71547 0 1414200 -396.71547 -396.71547 0.095694665 -0.13902847 -1.0423269 1.4684393 -396.71547 0 1414300 -396.71547 -396.71547 -0.0930168 0.47765559 -0.82736863 0.070662643 -396.71547 0 1414400 -396.71547 -396.71547 0.043168341 -0.039358007 0.15145868 0.017404355 -396.71547 0 1414500 -396.71547 -396.71547 0.0090795093 0.024797188 -0.017042241 0.019483581 -396.71547 0 1414600 -396.71547 -396.71547 8.7909465e-07 9.5490856e-07 9.2390036e-07 7.5847503e-07 -396.71547 0 1414700 -396.71547 -396.71547 7.164232e-09 3.4063549e-09 7.1044798e-09 1.0981861e-08 -396.71547 0 1414707 -396.71547 -396.71547 1.3481975e-09 -9.9099149e-09 -1.8850493e-09 1.5839557e-08 -396.71547 0 Loop time of 0.838919 on 1 procs for 624 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 = -396.715402595 -396.71547034 -396.71547034 Force two-norm initial, final = 0.346897 1.71243e-11 Force max component initial, final = 0.257126 1.383e-11 Final line search alpha, max atom move = 1 1.383e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74059 | 0.74059 | 0.74059 | 0.0 | 88.28 Neigh | 0.0040321 | 0.0040321 | 0.0040321 | 0.0 | 0.48 Comm | 0.017896 | 0.017896 | 0.017896 | 0.0 | 2.13 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.08 Other | | 0.07559 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414707 -396.68441 -396.68441 -50.129632 -406.99968 228.89213 27.718654 -396.68441 0 1414800 -396.6845 -396.6845 1.1145256 -0.25236271 3.4798338 0.11610575 -396.6845 0 1414900 -396.6845 -396.6845 0.15844006 0.14669987 0.087143199 0.24147713 -396.6845 0 1415000 -396.6845 -396.6845 0.17003438 0.30277853 0.11489201 0.092432607 -396.6845 0 1415100 -396.6845 -396.6845 0.029549826 0.032443842 0.032356439 0.023849196 -396.6845 0 1415200 -396.6845 -396.6845 -3.2518989e-06 4.5241222e-06 -1.0150419e-05 -4.1294001e-06 -396.6845 0 1415260 -396.6845 -396.6845 3.9618815e-08 5.6723485e-08 3.4569397e-08 2.7563562e-08 -396.6845 0 Loop time of 1.04943 on 1 procs for 553 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.684412983 -396.684496783 -396.684496783 Force two-norm initial, final = 0.408711 9.30036e-11 Force max component initial, final = 0.355361 4.9539e-11 Final line search alpha, max atom move = 1 4.9539e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8857 | 0.8857 | 0.8857 | 0.0 | 84.40 Neigh | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.11 Comm | 0.036445 | 0.036445 | 0.036445 | 0.0 | 3.47 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.05 Other | | 0.1255 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1415260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415260 -396.63081 -396.63081 -61.295021 -474.01473 179.15744 110.97222 -396.63081 0 1415300 -396.63092 -396.63092 5.3422288 8.1244388 6.2319631 1.6702844 -396.63092 0 1415400 -396.63093 -396.63093 0.58133388 0.52368474 1.2471257 -0.026808829 -396.63093 0 1415500 -396.63093 -396.63093 1.1875003 1.4869897 -0.46228504 2.5377963 -396.63093 0 1415600 -396.63093 -396.63093 0.41711729 0.29669625 0.91687267 0.037782942 -396.63093 0 1415700 -396.63093 -396.63093 -0.041550934 -0.18893544 0.067129791 -0.0028471502 -396.63093 0 1415800 -396.63093 -396.63093 -0.014196124 -0.19762283 0.0097742941 0.14526016 -396.63093 0 1415900 -396.63093 -396.63093 -0.0087747403 -0.19632294 0.12458658 0.045412139 -396.63093 0 1416000 -396.63093 -396.63093 0.00023833403 -0.0095996102 0.010949809 -0.00063519685 -396.63093 0 1416100 -396.63093 -396.63093 2.5864591e-05 2.5312071e-05 1.2483651e-05 3.9798051e-05 -396.63093 0 1416200 -396.63093 -396.63093 8.4072605e-08 6.512035e-08 1.2113457e-07 6.5962893e-08 -396.63093 0 1416202 -396.63093 -396.63093 2.1462972e-08 1.4653442e-07 -2.6153444e-07 1.7938894e-07 -396.63093 0 Loop time of 0.935119 on 1 procs for 942 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.630813 -396.630925779 -396.630925779 Force two-norm initial, final = 0.453155 3.17996e-10 Force max component initial, final = 0.413859 2.2829e-10 Final line search alpha, max atom move = 1 2.2829e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8288 | 0.8288 | 0.8288 | 0.0 | 88.63 Neigh | 0.0038772 | 0.0038772 | 0.0038772 | 0.0 | 0.41 Comm | 0.023787 | 0.023787 | 0.023787 | 0.0 | 2.54 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.09 Other | | 0.07762 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1416202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416202 -396.69193 -396.69193 -194.51089 -115.44589 65.830553 -533.91733 -396.69193 0 1416300 -396.69298 -396.69298 5.1495972 11.5838 5.9089069 -2.0439149 -396.69298 0 1416400 -396.69298 -396.69298 4.5572152 9.3964009 5.21576 -0.94051514 -396.69298 0 1416500 -396.69299 -396.69299 2.2884716 5.6822638 0.85948439 0.32366669 -396.69299 0 1416600 -396.69299 -396.69299 0.045779126 0.03849735 -0.013338138 0.11217816 -396.69299 0 1416700 -396.69299 -396.69299 -0.053746361 -0.061377393 -0.013867032 -0.085994658 -396.69299 0 1416800 -396.69299 -396.69299 0.00036737667 8.6215389e-05 5.9688447e-05 0.00095622618 -396.69299 0 1416900 -396.69299 -396.69299 -1.6924221e-05 -1.5351009e-05 -1.0949863e-05 -2.4471791e-05 -396.69299 0 1417000 -396.69299 -396.69299 -7.0152287e-08 -3.9910445e-08 -4.3226333e-08 -1.2732008e-07 -396.69299 0 1417008 -396.69299 -396.69299 2.7647634e-08 1.751383e-08 4.8719221e-08 1.6709852e-08 -396.69299 0 Loop time of 1.20344 on 1 procs for 806 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 = -396.691931051 -396.692992125 -396.692992125 Force two-norm initial, final = 0.493264 5.16651e-11 Force max component initial, final = 0.466139 4.25238e-11 Final line search alpha, max atom move = 1 4.25238e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99973 | 0.99973 | 0.99973 | 0.0 | 83.07 Neigh | 0.065745 | 0.065745 | 0.065745 | 0.0 | 5.46 Comm | 0.022394 | 0.022394 | 0.022394 | 0.0 | 1.86 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.07 Other | | 0.1146 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 47 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417008 -396.63026 -396.63026 2.51766 -415.37796 184.75827 238.17267 -396.63026 0 1417100 -396.63049 -396.63049 9.775601 16.448021 10.847699 2.031083 -396.63049 0 1417200 -396.63049 -396.63049 2.1880115 3.99743 0.70282253 1.8637819 -396.63049 0 1417300 -396.63049 -396.63049 -1.408453 -1.0904697 -0.79311987 -2.3417696 -396.63049 0 1417400 -396.63049 -396.63049 0.017255019 0.00831416 0.034694369 0.0087565276 -396.63049 0 1417500 -396.63049 -396.63049 -0.00031769521 0.0022796986 -0.0057628974 0.0025301131 -396.63049 0 1417600 -396.63049 -396.63049 5.4231198e-05 0.00013466813 0.00021607996 -0.0001880545 -396.63049 0 1417700 -396.63049 -396.63049 -4.269999e-07 -1.0509323e-06 -8.1939976e-07 5.8933237e-07 -396.63049 0 1417800 -396.63049 -396.63049 5.0675702e-09 1.475306e-08 -3.7289516e-08 3.7739167e-08 -396.63049 0 1417860 -396.63049 -396.63049 9.954394e-09 7.671412e-09 1.211966e-08 1.0072109e-08 -396.63049 0 Loop time of 1.65166 on 1 procs for 852 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 = -396.630261028 -396.630494862 -396.630494862 Force two-norm initial, final = 0.449549 2.00109e-11 Force max component initial, final = 0.362597 1.05779e-11 Final line search alpha, max atom move = 1 1.05779e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4293 | 1.4293 | 1.4293 | 0.0 | 86.54 Neigh | 0.023648 | 0.023648 | 0.023648 | 0.0 | 1.43 Comm | 0.036139 | 0.036139 | 0.036139 | 0.0 | 2.19 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.05 Other | | 0.1615 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417860 -396.55646 -396.55646 146.49702 -274.64494 178.30292 535.83309 -396.55646 0 1417900 -396.55759 -396.55759 3.0063777 11.450358 -0.50253449 -1.9286903 -396.55759 0 1418000 -396.55764 -396.55764 -2.9378344 -4.7970712 -4.0250068 0.0085747523 -396.55764 0 1418100 -396.55764 -396.55764 -0.084966491 -0.072929996 0.698046 -0.88001548 -396.55764 0 1418200 -396.55764 -396.55764 -0.016210975 -0.2667097 0.13753981 0.080536959 -396.55764 0 1418300 -396.55764 -396.55764 -0.022418641 -0.017549771 -0.026911221 -0.022794931 -396.55764 0 1418400 -396.55764 -396.55764 -0.0028001755 -0.0019486147 -0.0023433283 -0.0041085834 -396.55764 0 1418500 -396.55764 -396.55764 -0.0017756269 -0.0021616073 -0.0015646995 -0.001600574 -396.55764 0 1418600 -396.55764 -396.55764 3.8171046e-06 2.8646999e-05 3.9032135e-05 -5.622782e-05 -396.55764 0 1418700 -396.55764 -396.55764 1.1026839e-09 1.9042428e-09 -4.2789467e-09 5.6827555e-09 -396.55764 0 1418729 -396.55764 -396.55764 -1.5053572e-09 -9.4917516e-10 -2.5110216e-10 -3.3157944e-09 -396.55764 0 Loop time of 1.15027 on 1 procs for 869 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.556459975 -396.557642587 -396.557642587 Force two-norm initial, final = 0.559594 3.36691e-12 Force max component initial, final = 0.467748 2.89408e-12 Final line search alpha, max atom move = 1 2.89408e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97204 | 0.97204 | 0.97204 | 0.0 | 84.51 Neigh | 0.052927 | 0.052927 | 0.052927 | 0.0 | 4.60 Comm | 0.049573 | 0.049573 | 0.049573 | 0.0 | 4.31 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.07 Other | | 0.07468 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418729 -396.48445 -396.48445 199.60711 -203.0845 158.49575 643.41009 -396.48445 0 1418800 -396.48621 -396.48621 -24.94578 -27.636954 14.748681 -61.949067 -396.48621 0 1418900 -396.48623 -396.48623 -1.0147955 -1.692648 -6.7960742 5.4443358 -396.48623 0 1419000 -396.48623 -396.48623 1.3337002 2.4933698 1.8100215 -0.3022908 -396.48623 0 1419100 -396.48623 -396.48623 -0.10132171 -0.12043074 -0.16554894 -0.017985459 -396.48623 0 1419200 -396.48623 -396.48623 -0.0045287506 -0.038939224 -0.014460692 0.039813664 -396.48623 0 1419300 -396.48623 -396.48623 -0.00028037503 -9.0053281e-05 -0.00042714269 -0.00032392913 -396.48623 0 1419315 -396.48623 -396.48623 -0.0001940556 -0.00023193613 0.00040506467 -0.00075529533 -396.48623 0 Loop time of 0.633878 on 1 procs for 586 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 = -396.484450106 -396.486227377 -396.486227377 Force two-norm initial, final = 0.62152 7.7832e-07 Force max component initial, final = 0.561725 6.59319e-07 Final line search alpha, max atom move = 1 6.59319e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54611 | 0.54611 | 0.54611 | 0.0 | 86.15 Neigh | 0.0248 | 0.0248 | 0.0248 | 0.0 | 3.91 Comm | 0.016745 | 0.016745 | 0.016745 | 0.0 | 2.64 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.08 Other | | 0.04559 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419315 -396.42099 -396.42099 171.64507 -184.49068 139.1879 560.23801 -396.42099 0 1419400 -396.42235 -396.42235 18.398921 34.671285 11.80277 8.72271 -396.42235 0 1419500 -396.42236 -396.42236 1.4260779 2.6760496 2.0106052 -0.40842119 -396.42236 0 1419600 -396.42236 -396.42236 0.72519598 0.39975505 1.1508501 0.62498279 -396.42236 0 1419700 -396.42236 -396.42236 -0.31731687 -0.49404628 -0.30396326 -0.15394105 -396.42236 0 1419800 -396.42236 -396.42236 0.0029403639 -0.03042134 -0.028331911 0.067574343 -396.42236 0 1419900 -396.42236 -396.42236 -0.0002971397 0.0024959787 0.001515513 -0.0049029108 -396.42236 0 1420000 -396.42236 -396.42236 8.1245619e-06 -1.6849912e-05 -6.3292875e-05 0.00010451647 -396.42236 0 1420047 -396.42236 -396.42236 -2.828327e-06 -1.897513e-05 1.3699378e-05 -3.2092293e-06 -396.42236 0 Loop time of 0.862572 on 1 procs for 732 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 = -396.420994548 -396.422358118 -396.422358118 Force two-norm initial, final = 0.543555 2.15606e-08 Force max component initial, final = 0.489196 1.65737e-08 Final line search alpha, max atom move = 1 1.65737e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76278 | 0.76278 | 0.76278 | 0.0 | 88.43 Neigh | 0.018034 | 0.018034 | 0.018034 | 0.0 | 2.09 Comm | 0.020081 | 0.020081 | 0.020081 | 0.0 | 2.33 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.08 Other | | 0.06081 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1420047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420047 -396.36842 -396.36842 80.852304 -265.07058 108.52964 399.09785 -396.36842 0 1420100 -396.36912 -396.36912 -14.19126 -35.587591 -16.368866 9.3826776 -396.36912 0 1420200 -396.36914 -396.36914 3.3845443 0.64659499 3.4698794 6.0371584 -396.36914 0 1420300 -396.36914 -396.36914 1.8667864 0.76632412 1.2252358 3.6087994 -396.36914 0 1420400 -396.36914 -396.36914 1.9635753 1.6183605 9.3452118 -5.0728463 -396.36914 0 1420500 -396.36914 -396.36914 0.003673981 -0.0013059895 -0.014417057 0.026744989 -396.36914 0 1420600 -396.36914 -396.36914 -2.7535392e-05 -6.1534113e-05 -0.00024768007 0.00022660801 -396.36914 0 1420700 -396.36914 -396.36914 -2.1117682e-07 -5.7948959e-06 2.454854e-06 2.7065114e-06 -396.36914 0 1420800 -396.36914 -396.36914 -4.6071706e-09 1.9607236e-07 -1.9235705e-07 -1.7536815e-08 -396.36914 0 1420839 -396.36914 -396.36914 3.9241557e-08 7.3804426e-08 6.8355117e-09 3.7084734e-08 -396.36914 0 Loop time of 0.883089 on 1 procs for 792 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.36842006 -396.369139776 -396.369139776 Force two-norm initial, final = 0.438201 7.27e-11 Force max component initial, final = 0.348542 6.44712e-11 Final line search alpha, max atom move = 1 6.44712e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76853 | 0.76853 | 0.76853 | 0.0 | 87.03 Neigh | 0.023842 | 0.023842 | 0.023842 | 0.0 | 2.70 Comm | 0.022028 | 0.022028 | 0.022028 | 0.0 | 2.49 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.08 Other | | 0.06781 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420839 -396.32798 -396.32798 -5.7765582 -302.79315 65.325162 220.13831 -396.32798 0 1420900 -396.32824 -396.32824 1.3476073 0.28343547 -1.1356631 4.8950496 -396.32824 0 1421000 -396.32824 -396.32824 0.14567743 0.82632489 -0.53183634 0.14254374 -396.32824 0 1421100 -396.32824 -396.32824 0.45142008 0.12741597 0.61220723 0.61463706 -396.32824 0 1421200 -396.32824 -396.32824 -0.034036378 0.098136886 -0.058063118 -0.1421829 -396.32824 0 1421300 -396.32824 -396.32824 0.032031383 0.014419821 0.057720831 0.023953497 -396.32824 0 1421400 -396.32824 -396.32824 -0.00057077294 -0.00095745205 -0.0019268248 0.001171958 -396.32824 0 1421500 -396.32824 -396.32824 -8.417597e-06 3.2486683e-05 -5.8210761e-05 4.7128665e-07 -396.32824 0 1421600 -396.32824 -396.32824 1.7793626e-08 -1.0282738e-07 6.4475691e-08 9.1732564e-08 -396.32824 0 1421640 -396.32824 -396.32824 7.1479415e-09 7.3557828e-09 4.4191909e-09 9.6688509e-09 -396.32824 0 Loop time of 1.31443 on 1 procs for 801 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.32798349 -396.328238524 -396.328238524 Force two-norm initial, final = 0.335897 1.31612e-11 Force max component initial, final = 0.264457 8.44371e-12 Final line search alpha, max atom move = 1 8.44371e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1426 | 1.1426 | 1.1426 | 0.0 | 86.93 Neigh | 0.027252 | 0.027252 | 0.027252 | 0.0 | 2.07 Comm | 0.03684 | 0.03684 | 0.03684 | 0.0 | 2.80 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.06 Other | | 0.1068 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421640 -396.30255 -396.30255 -38.011903 -205.43109 17.867491 73.527887 -396.30255 0 1421700 -396.3026 -396.3026 0.84933669 3.3012798 6.0846775 -6.8379472 -396.3026 0 1421800 -396.3026 -396.3026 -0.008074009 0.040457362 -0.045703392 -0.018975996 -396.3026 0 1421900 -396.3026 -396.3026 -0.016853014 0.013338497 -0.046127115 -0.017770422 -396.3026 0 1422000 -396.3026 -396.3026 0.00093328294 0.00092445634 0.00093653469 0.00093885778 -396.3026 0 1422100 -396.3026 -396.3026 -7.1436081e-08 -1.0222688e-07 -2.1855389e-08 -9.022597e-08 -396.3026 0 1422127 -396.3026 -396.3026 -8.0617747e-10 -6.1520919e-10 2.8368504e-09 -4.6401736e-09 -396.3026 0 Loop time of 0.74981 on 1 procs for 487 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 = -396.302554397 -396.302603568 -396.302603568 Force two-norm initial, final = 0.192444 1.07083e-11 Force max component initial, final = 0.179423 4.05242e-12 Final line search alpha, max atom move = 1 4.05242e-12 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67139 | 0.67139 | 0.67139 | 0.0 | 89.54 Neigh | 0.0055847 | 0.0055847 | 0.0055847 | 0.0 | 0.74 Comm | 0.029566 | 0.029566 | 0.029566 | 0.0 | 3.94 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.06 Other | | 0.04272 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1422127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422127 -396.29494 -396.29494 -41.8632 -48.408228 -28.90027 -48.281102 -396.29494 0 1422200 -396.29496 -396.29496 0.11236661 0.96476173 2.5099486 -3.1376105 -396.29496 0 1422300 -396.29496 -396.29496 -0.0017311019 0.0083266568 -0.0043411153 -0.0091788473 -396.29496 0 1422400 -396.29496 -396.29496 0.00015745676 0.00019784168 -0.00018503075 0.00045955934 -396.29496 0 1422500 -396.29496 -396.29496 -0.00017058853 -0.00019694125 -0.00018018683 -0.00013463752 -396.29496 0 1422514 -396.29496 -396.29496 5.0336838e-08 -2.6603469e-08 1.0275314e-06 -8.4991737e-07 -396.29496 0 Loop time of 0.770673 on 1 procs for 387 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.294944476 -396.294958967 -396.294958967 Force two-norm initial, final = 0.0657892 4.62844e-09 Force max component initial, final = 0.0422788 8.97393e-10 Final line search alpha, max atom move = 1 8.97393e-10 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63531 | 0.63531 | 0.63531 | 0.0 | 82.44 Neigh | 0.021194 | 0.021194 | 0.021194 | 0.0 | 2.75 Comm | 0.038525 | 0.038525 | 0.038525 | 0.0 | 5.00 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.05 Other | | 0.07519 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422514 -396.306 -396.306 -42.811911 106.63686 -73.60159 -161.471 -396.306 0 1422600 -396.30612 -396.30612 -1.1354032 -1.0800009 -0.88810304 -1.4381057 -396.30612 0 1422700 -396.30612 -396.30612 -1.6424222 -0.82870416 -0.73815366 -3.3604087 -396.30612 0 1422800 -396.30612 -396.30612 -0.27159218 -0.21114083 -0.30125357 -0.30238213 -396.30612 0 1422900 -396.30612 -396.30612 -0.0007972782 -0.20637375 -0.040891117 0.24487303 -396.30612 0 1423000 -396.30612 -396.30612 5.1682518e-05 -0.0027381958 0.0020404744 0.00085276892 -396.30612 0 1423100 -396.30612 -396.30612 5.0909828e-06 9.5007804e-06 -1.6841208e-06 7.4562888e-06 -396.30612 0 1423200 -396.30612 -396.30612 6.8910722e-08 -1.5715795e-07 1.5625308e-07 2.0763703e-07 -396.30612 0 1423300 -396.30612 -396.30612 -1.2046745e-08 -4.2266161e-08 -1.5826514e-09 7.708576e-09 -396.30612 0 1423304 -396.30612 -396.30612 -4.1788269e-09 -6.4485673e-09 -7.0795937e-09 9.9168027e-10 -396.30612 0 Loop time of 0.966552 on 1 procs for 790 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.305995889 -396.306123911 -396.306123911 Force two-norm initial, final = 0.184218 9.37692e-12 Force max component initial, final = 0.141021 6.18288e-12 Final line search alpha, max atom move = 1 6.18288e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82704 | 0.82704 | 0.82704 | 0.0 | 85.57 Neigh | 0.04951 | 0.04951 | 0.04951 | 0.0 | 5.12 Comm | 0.021689 | 0.021689 | 0.021689 | 0.0 | 2.24 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.08 Other | | 0.06742 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1423304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423304 -396.33471 -396.33471 -68.192662 189.9946 -113.47606 -281.09653 -396.33471 0 1423400 -396.33511 -396.33511 9.0600725 6.4018658 -2.1937003 22.972052 -396.33511 0 1423500 -396.33513 -396.33513 4.7191041 5.8249259 1.4422197 6.8901668 -396.33513 0 1423600 -396.33513 -396.33513 2.4656659 0.047623565 5.203817 2.1455571 -396.33513 0 1423700 -396.33513 -396.33513 0.48702529 0.55660526 -2.0069943 2.9114649 -396.33513 0 1423800 -396.33513 -396.33513 -0.0031864701 0.025228059 0.0015994433 -0.036386913 -396.33513 0 1423853 -396.33513 -396.33513 -0.0054239447 -0.0069985235 -0.0044982185 -0.004775092 -396.33513 0 Loop time of 1.24753 on 1 procs for 549 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 = -396.334714324 -396.335133842 -396.335133842 Force two-norm initial, final = 0.318971 8.45044e-06 Force max component initial, final = 0.245484 6.1106e-06 Final line search alpha, max atom move = 1 6.1106e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1166 | 1.1166 | 1.1166 | 0.0 | 89.51 Neigh | 0.053317 | 0.053317 | 0.053317 | 0.0 | 4.27 Comm | 0.019038 | 0.019038 | 0.019038 | 0.0 | 1.53 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.05 Other | | 0.05787 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423853 -396.38004 -396.38004 -138.05513 148.8896 -146.12435 -416.93064 -396.38004 0 1423900 -396.38098 -396.38098 -11.973578 -28.699592 20.557562 -27.778705 -396.38098 0 1424000 -396.381 -396.381 1.7633948 3.2601704 2.7506717 -0.72065766 -396.381 0 1424100 -396.38101 -396.38101 1.2116291 -1.8680241 4.1292094 1.3737018 -396.38101 0 1424200 -396.38101 -396.38101 0.53212366 0.99044407 0.34500513 0.26092178 -396.38101 0 1424300 -396.38101 -396.38101 -0.00051708302 -9.1468976e-05 0.00081231797 -0.0022720981 -396.38101 0 1424400 -396.38101 -396.38101 -6.3656249e-05 0.00022750895 -0.00077066068 0.00035218298 -396.38101 0 1424500 -396.38101 -396.38101 0.00023519465 0.00025465687 0.00024727895 0.00020364812 -396.38101 0 1424594 -396.38101 -396.38101 1.3773848e-07 1.3370124e-07 1.5266843e-07 1.2684576e-07 -396.38101 0 Loop time of 1.25632 on 1 procs for 741 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 = -396.380041248 -396.381010307 -396.381010307 Force two-norm initial, final = 0.418885 4.16672e-10 Force max component initial, final = 0.364078 1.33298e-10 Final line search alpha, max atom move = 1 1.33298e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0554 | 1.0554 | 1.0554 | 0.0 | 84.01 Neigh | 0.028605 | 0.028605 | 0.028605 | 0.0 | 2.28 Comm | 0.050315 | 0.050315 | 0.050315 | 0.0 | 4.00 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.06 Other | | 0.1211 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 60 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 : 1424594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424594 -396.44068 -396.44068 -171.51651 162.31961 -168.0602 -508.80894 -396.44068 0 1424600 -396.44164 -396.44164 110.1564 96.967509 101.74744 131.75425 -396.44164 0 1424700 -396.44214 -396.44214 1.1516667 -0.03455435 4.2363958 -0.74684131 -396.44214 0 1424800 -396.44217 -396.44217 2.1904513 0.38792482 5.6719508 0.51147826 -396.44217 0 1424900 -396.44217 -396.44217 -0.46393599 0.1630458 -1.177736 -0.37711772 -396.44217 0 1425000 -396.44217 -396.44217 -0.060300576 0.11488486 -0.4319669 0.13618032 -396.44217 0 1425100 -396.44217 -396.44217 -0.050768913 0.10805172 -0.12078708 -0.13957137 -396.44217 0 1425200 -396.44217 -396.44217 -0.014899377 -0.011655084 -0.025021231 -0.008021817 -396.44217 0 1425300 -396.44217 -396.44217 0.005674587 0.0057235555 0.0056422441 0.0056579613 -396.44217 0 1425400 -396.44217 -396.44217 -2.0669894e-06 -2.4935549e-06 -2.2398821e-06 -1.4675312e-06 -396.44217 0 1425449 -396.44217 -396.44217 3.2828862e-08 -4.1983052e-08 -2.2984662e-08 1.634543e-07 -396.44217 0 Loop time of 1.61342 on 1 procs for 855 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.440681431 -396.442170896 -396.442170896 Force two-norm initial, final = 0.504038 1.60624e-10 Force max component initial, final = 0.444236 1.42723e-10 Final line search alpha, max atom move = 1 1.42723e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3795 | 1.3795 | 1.3795 | 0.0 | 85.50 Neigh | 0.055009 | 0.055009 | 0.055009 | 0.0 | 3.41 Comm | 0.053903 | 0.053903 | 0.053903 | 0.0 | 3.34 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.06 Other | | 0.1239 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425449 -396.51213 -396.51213 -152.49751 246.80077 -190.00172 -514.29159 -396.51213 0 1425500 -396.51363 -396.51363 3.7855071 -4.218005 3.4641472 12.110379 -396.51363 0 1425600 -396.51367 -396.51367 -3.0444003 -1.984337 -4.0592196 -3.0896444 -396.51367 0 1425700 -396.51367 -396.51367 -1.4588403 -3.0661657 -0.85056668 -0.45978851 -396.51367 0 1425800 -396.51367 -396.51367 -0.11196755 -0.02252674 -0.24219556 -0.071180349 -396.51367 0 1425900 -396.51367 -396.51367 0.0041935 -0.0085981894 -0.0050103962 0.026189085 -396.51367 0 1425903 -396.51367 -396.51367 -0.023157657 -0.034829204 -0.011459407 -0.02318436 -396.51367 0 Loop time of 0.537592 on 1 procs for 454 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 = -396.512134327 -396.513669549 -396.513669549 Force two-norm initial, final = 0.540196 3.8858e-05 Force max component initial, final = 0.44893 3.03909e-05 Final line search alpha, max atom move = 1 3.03909e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45232 | 0.45232 | 0.45232 | 0.0 | 84.14 Neigh | 0.024996 | 0.024996 | 0.024996 | 0.0 | 4.65 Comm | 0.014865 | 0.014865 | 0.014865 | 0.0 | 2.77 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.09 Other | | 0.04484 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 52 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 : 1425903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425903 -396.5848 -396.5848 -25.635187 406.94701 -213.36064 -270.49193 -396.5848 0 1426000 -396.58529 -396.58529 2.5036375 1.8719722 -5.1686878 10.807628 -396.58529 0 1426100 -396.5853 -396.5853 1.3290953 1.5612088 0.90110508 1.5249718 -396.5853 0 1426200 -396.5853 -396.5853 0.39288897 0.06688013 0.78553828 0.32624849 -396.5853 0 1426300 -396.5853 -396.5853 0.072265966 -1.9057266 1.3226132 0.79991124 -396.5853 0 1426400 -396.5853 -396.5853 0.012085802 -0.01754681 0.032949021 0.020855195 -396.5853 0 1426500 -396.5853 -396.5853 6.4254582e-06 0.0001920395 -0.00015270263 -2.0060494e-05 -396.5853 0 1426600 -396.5853 -396.5853 1.1223579e-06 1.0434231e-06 8.8189027e-07 1.4417603e-06 -396.5853 0 1426700 -396.5853 -396.5853 1.1742646e-09 5.2881827e-09 1.7453776e-09 -3.5107666e-09 -396.5853 0 1426745 -396.5853 -396.5853 1.2562003e-08 1.5555928e-08 1.7459632e-08 4.6704482e-09 -396.5853 0 Loop time of 1.23106 on 1 procs for 842 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 = -396.584804702 -396.585298417 -396.585298417 Force two-norm initial, final = 0.470735 2.09482e-11 Force max component initial, final = 0.355164 1.52402e-11 Final line search alpha, max atom move = 1 1.52402e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0257 | 1.0257 | 1.0257 | 0.0 | 83.31 Neigh | 0.074011 | 0.074011 | 0.074011 | 0.0 | 6.01 Comm | 0.042801 | 0.042801 | 0.042801 | 0.0 | 3.48 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.08 Other | | 0.08749 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426745 -396.64344 -396.64344 116.71746 561.87802 -218.55097 6.8253221 -396.64344 0 1426800 -396.64357 -396.64357 0.42089351 1.4312839 1.1324248 -1.3010282 -396.64357 0 1426900 -396.64357 -396.64357 -1.1423633 -1.5501324 -0.81421861 -1.0627389 -396.64357 0 1427000 -396.64357 -396.64357 -0.41840368 -1.1707015 -0.36854364 0.28403407 -396.64357 0 1427100 -396.64357 -396.64357 -0.022120949 -0.049826339 -0.10856698 0.092030471 -396.64357 0 1427200 -396.64357 -396.64357 6.6334516e-05 -0.003834742 -0.019239981 0.023273726 -396.64357 0 1427230 -396.64357 -396.64357 -0.017231366 -0.019480102 -0.014590501 -0.017623494 -396.64357 0 Loop time of 0.642819 on 1 procs for 485 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 = -396.643441618 -396.643572342 -396.643572342 Force two-norm initial, final = 0.526429 2.86318e-05 Force max component initial, final = 0.49036 1.69957e-05 Final line search alpha, max atom move = 1 1.69957e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54214 | 0.54214 | 0.54214 | 0.0 | 84.34 Neigh | 0.0033901 | 0.0033901 | 0.0033901 | 0.0 | 0.53 Comm | 0.013903 | 0.013903 | 0.013903 | 0.0 | 2.16 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.020543 | 0.020543 | 0.020543 | 0.0 | 3.20 Other | | 0.06274 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427230 -396.6813 -396.6813 154.38762 576.88543 -224.78751 111.06493 -396.6813 0 1427300 -396.68149 -396.68149 -0.41304431 -3.7864007 4.0055567 -1.4582889 -396.68149 0 1427400 -396.68149 -396.68149 0.09419345 1.2563837 -1.2190516 0.24524825 -396.68149 0 1427500 -396.68149 -396.68149 0.89828064 0.17605788 0.47936203 2.039422 -396.68149 0 1427600 -396.68149 -396.68149 -0.20145243 -0.10176251 -0.30341628 -0.1991785 -396.68149 0 1427700 -396.68149 -396.68149 -4.2296208e-05 -0.00036816168 2.0785934e-05 0.00022048713 -396.68149 0 1427800 -396.68149 -396.68149 -1.0716574e-06 -8.1182438e-06 2.4641031e-06 2.4391686e-06 -396.68149 0 1427900 -396.68149 -396.68149 -5.5961e-06 -2.808915e-06 -9.3965556e-06 -4.5828293e-06 -396.68149 0 1427996 -396.68149 -396.68149 1.198225e-08 1.0440252e-08 2.6888213e-08 -1.3817157e-09 -396.68149 0 Loop time of 1.42045 on 1 procs for 766 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 = -396.681301488 -396.681493737 -396.681493737 Force two-norm initial, final = 0.549948 3.46093e-11 Force max component initial, final = 0.503498 2.34764e-11 Final line search alpha, max atom move = 1 2.34764e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1967 | 1.1967 | 1.1967 | 0.0 | 84.25 Neigh | 0.026904 | 0.026904 | 0.026904 | 0.0 | 1.89 Comm | 0.021592 | 0.021592 | 0.021592 | 0.0 | 1.52 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.06 Other | | 0.1743 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1427996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427996 -396.69727 -396.69727 124.9558 487.91907 -249.71525 136.66359 -396.69727 0 1428000 -396.69737 -396.69737 -20.835635 24.562893 -95.69858 8.6287834 -396.69737 0 1428100 -396.69746 -396.69746 -0.20313501 -2.9937808 3.9913927 -1.6070169 -396.69746 0 1428200 -396.69746 -396.69746 0.61926392 0.095298504 0.2939297 1.4685635 -396.69746 0 1428300 -396.69746 -396.69746 -0.035225689 0.0043110175 -0.35920345 0.24921536 -396.69746 0 1428400 -396.69746 -396.69746 -0.00042619098 0.0016811559 0.0026523521 -0.005612081 -396.69746 0 1428500 -396.69746 -396.69746 -3.2143995e-07 -3.6942271e-07 -3.36929e-07 -2.5796813e-07 -396.69746 0 1428600 -396.69746 -396.69746 -1.8143264e-09 -6.1520692e-09 3.4312983e-10 3.6596032e-10 -396.69746 0 1428647 -396.69746 -396.69746 3.631502e-09 3.4459709e-09 2.1053743e-09 5.343161e-09 -396.69746 0 Loop time of 0.76402 on 1 procs for 651 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 = -396.697269888 -396.697460661 -396.697460661 Force two-norm initial, final = 0.49412 6.06487e-12 Force max component initial, final = 0.425899 4.66423e-12 Final line search alpha, max atom move = 1 4.66423e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64212 | 0.64212 | 0.64212 | 0.0 | 84.04 Neigh | 0.011834 | 0.011834 | 0.011834 | 0.0 | 1.55 Comm | 0.025258 | 0.025258 | 0.025258 | 0.0 | 3.31 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.09 Other | | 0.08396 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428647 -396.69138 -396.69138 80.602673 354.97957 -273.69005 160.5185 -396.69138 0 1428700 -396.69157 -396.69157 -1.882764 0.31260177 -2.6073822 -3.3535117 -396.69157 0 1428800 -396.69158 -396.69158 0.20603001 0.50259275 -0.022929651 0.13842692 -396.69158 0 1428900 -396.69158 -396.69158 0.68861742 1.0287676 1.1687126 -0.13162799 -396.69158 0 1429000 -396.69158 -396.69158 0.029464259 -0.32471668 -0.029634786 0.44274424 -396.69158 0 1429100 -396.69158 -396.69158 0.00065421271 0.0010246862 0.00038860176 0.00054935019 -396.69158 0 Loop time of 0.461716 on 1 procs for 453 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 = -396.69138183 -396.691575882 -396.691575882 Force two-norm initial, final = 0.416969 1.35168e-06 Force max component initial, final = 0.309889 8.94393e-07 Final line search alpha, max atom move = 1 8.94393e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39787 | 0.39787 | 0.39787 | 0.0 | 86.17 Neigh | 0.010962 | 0.010962 | 0.010962 | 0.0 | 2.37 Comm | 0.01255 | 0.01255 | 0.01255 | 0.0 | 2.72 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.09 Other | | 0.03984 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1429100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429100 -396.66405 -396.66405 66.307025 230.35653 -257.3165 225.88104 -396.66405 0 1429200 -396.66433 -396.66433 3.0993602 8.1387086 -0.39442927 1.5538013 -396.66433 0 1429300 -396.66433 -396.66433 1.1110907 1.1436855 0.86311124 1.3264753 -396.66433 0 1429400 -396.66434 -396.66434 0.92842663 1.3720682 0.72983896 0.68337274 -396.66434 0 1429500 -396.66434 -396.66434 -0.16473482 -0.20643142 -0.57341978 0.28564674 -396.66434 0 1429600 -396.66434 -396.66434 0.041573807 -0.023731523 0.16943752 -0.020984572 -396.66434 0 1429700 -396.66434 -396.66434 -0.061446179 -0.041081468 -0.084098262 -0.059158808 -396.66434 0 1429767 -396.66434 -396.66434 -0.00010704415 -0.0016649708 0.014953805 -0.013609967 -396.66434 0 Loop time of 0.90924 on 1 procs for 667 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.66404661 -396.66433659 -396.66433659 Force two-norm initial, final = 0.363305 2.59749e-05 Force max component initial, final = 0.22465 1.30591e-05 Final line search alpha, max atom move = 1 1.30591e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79557 | 0.79557 | 0.79557 | 0.0 | 87.50 Neigh | 0.018068 | 0.018068 | 0.018068 | 0.0 | 1.99 Comm | 0.020824 | 0.020824 | 0.020824 | 0.0 | 2.29 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.07 Other | | 0.07402 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1429767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429767 -396.61547 -396.61547 62.077642 104.36674 -216.67495 298.54114 -396.61547 0 1429800 -396.61583 -396.61583 -95.572338 -55.595276 -165.11433 -66.007407 -396.61583 0 1429900 -396.61587 -396.61587 3.3598602 2.4751887 2.4248223 5.1795695 -396.61587 0 1430000 -396.61587 -396.61587 2.9462012 4.8145788 3.3442819 0.67974273 -396.61587 0 1430100 -396.61587 -396.61587 1.9429155 2.1600128 2.8299859 0.83874782 -396.61587 0 1430200 -396.61587 -396.61587 -0.40023863 0.23201855 -0.3577443 -1.0749901 -396.61587 0 1430300 -396.61587 -396.61587 -0.38825022 -0.99964901 -0.46498423 0.29988256 -396.61587 0 1430400 -396.61587 -396.61587 -0.78758128 -0.78636304 -0.33800234 -1.2383785 -396.61587 0 1430500 -396.61587 -396.61587 -0.0036544494 0.021123465 -0.095112483 0.06302567 -396.61587 0 1430600 -396.61587 -396.61587 2.8337735e-05 5.0056179e-05 1.7855092e-05 1.7101936e-05 -396.61587 0 1430700 -396.61587 -396.61587 -2.5489006e-09 1.8738997e-08 -1.2098863e-08 -1.4286836e-08 -396.61587 0 1430704 -396.61587 -396.61587 1.6488663e-10 -2.1731688e-08 -4.1599959e-08 6.3826307e-08 -396.61587 0 Loop time of 1.74914 on 1 procs for 937 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.615466191 -396.615872729 -396.615872729 Force two-norm initial, final = 0.340265 1.32005e-10 Force max component initial, final = 0.260661 5.57221e-11 Final line search alpha, max atom move = 1 5.57221e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5778 | 1.5778 | 1.5778 | 0.0 | 90.21 Neigh | 0.03058 | 0.03058 | 0.03058 | 0.0 | 1.75 Comm | 0.027045 | 0.027045 | 0.027045 | 0.0 | 1.55 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.05 Other | | 0.1126 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430704 -396.54526 -396.54526 43.372322 -38.325867 -170.36003 338.80287 -396.54526 0 1430800 -396.54572 -396.54572 3.2963364 1.3881392 3.6052943 4.8955757 -396.54572 0 1430900 -396.54572 -396.54572 0.19659209 -0.92445653 0.60619971 0.90803308 -396.54572 0 1431000 -396.54572 -396.54572 -0.12703762 -0.30766288 0.31703944 -0.39048941 -396.54572 0 1431100 -396.54572 -396.54572 -0.00038442503 0.0063203193 0.013713089 -0.021186684 -396.54572 0 1431200 -396.54572 -396.54572 -8.9652409e-08 -6.7267687e-06 -2.057483e-06 8.5152945e-06 -396.54572 0 1431289 -396.54572 -396.54572 -4.5651803e-09 -7.4706826e-09 -4.3292659e-09 -1.8955924e-09 -396.54572 0 Loop time of 0.694924 on 1 procs for 585 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 = -396.545263558 -396.545716654 -396.545716654 Force two-norm initial, final = 0.339995 8.76907e-12 Force max component initial, final = 0.295837 6.52387e-12 Final line search alpha, max atom move = 1 6.52387e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57604 | 0.57604 | 0.57604 | 0.0 | 82.89 Neigh | 0.014813 | 0.014813 | 0.014813 | 0.0 | 2.13 Comm | 0.028348 | 0.028348 | 0.028348 | 0.0 | 4.08 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.08 Other | | 0.07507 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1431289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431289 -396.45329 -396.45329 30.543111 -175.48358 -122.1741 389.28702 -396.45329 0 1431300 -396.45378 -396.45378 -14.619483 24.994001 -86.868061 18.015613 -396.45378 0 1431400 -396.4539 -396.4539 -1.6148523 1.9281398 -0.62310489 -6.1495919 -396.4539 0 1431500 -396.4539 -396.4539 -0.019049816 -0.018533945 -0.0040599728 -0.034555531 -396.4539 0 1431505 -396.4539 -396.4539 -0.0035833417 -0.0099320297 -0.00082827858 1.0283263e-05 -396.4539 0 Loop time of 0.459215 on 1 procs for 216 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.453290415 -396.453903286 -396.453903286 Force two-norm initial, final = 0.397107 3.4225e-05 Force max component initial, final = 0.339936 8.67442e-06 Final line search alpha, max atom move = 1 8.67442e-06 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40298 | 0.40298 | 0.40298 | 0.0 | 87.75 Neigh | 0.030728 | 0.030728 | 0.030728 | 0.0 | 6.69 Comm | 0.0065575 | 0.0065575 | 0.0065575 | 0.0 | 1.43 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.05 Other | | 0.01867 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1431505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431505 -396.34233 -396.34233 60.277138 -271.52645 -70.087703 522.44556 -396.34233 0 1431600 -396.34368 -396.34368 -15.617046 -20.080239 -21.981924 -4.7889742 -396.34368 0 1431700 -396.34369 -396.34369 1.3176755 -0.4679797 3.8011345 0.61987172 -396.34369 0 1431800 -396.34369 -396.34369 0.013532643 0.18431121 -0.13720223 -0.0065110434 -396.34369 0 1431900 -396.34369 -396.34369 -0.0014675385 0.0097476022 0.013195829 -0.027346046 -396.34369 0 1432000 -396.34369 -396.34369 -5.626395e-08 1.7154436e-05 -3.137058e-06 -1.4186169e-05 -396.34369 0 1432100 -396.34369 -396.34369 -6.8143009e-08 -2.4200228e-07 6.6401194e-08 -2.8827939e-08 -396.34369 0 1432194 -396.34369 -396.34369 8.7084124e-09 1.1825637e-08 1.0788842e-08 3.5107579e-09 -396.34369 0 Loop time of 0.808475 on 1 procs for 689 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.342329825 -396.343688659 -396.343688659 Force two-norm initial, final = 0.533729 1.52857e-11 Force max component initial, final = 0.456231 1.03299e-11 Final line search alpha, max atom move = 1 1.03299e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66527 | 0.66527 | 0.66527 | 0.0 | 82.29 Neigh | 0.046132 | 0.046132 | 0.046132 | 0.0 | 5.71 Comm | 0.035472 | 0.035472 | 0.035472 | 0.0 | 4.39 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.09 Other | | 0.06074 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432194 -396.22071 -396.22071 106.76061 -340.0751 -28.697709 689.05464 -396.22071 0 1432200 -396.22268 -396.22268 -75.607324 -93.910498 -95.804148 -37.107327 -396.22268 0 1432300 -396.22349 -396.22349 -9.0771931 -13.20385 -7.5739925 -6.4537369 -396.22349 0 1432400 -396.22349 -396.22349 0.84032468 1.2726987 0.99943284 0.24884255 -396.22349 0 1432500 -396.22349 -396.22349 0.11948431 -0.14055071 -0.014029315 0.51303295 -396.22349 0 1432600 -396.22349 -396.22349 -0.2228232 -0.16716869 -0.2727949 -0.228506 -396.22349 0 1432700 -396.22349 -396.22349 0.00042156369 0.00068654296 0.00019561537 0.00038253274 -396.22349 0 1432800 -396.22349 -396.22349 -1.5726772e-07 -3.715975e-07 -4.2879141e-07 3.2858574e-07 -396.22349 0 1432900 -396.22349 -396.22349 4.9974266e-09 8.5255203e-09 2.2609989e-08 -1.6143229e-08 -396.22349 0 1432958 -396.22349 -396.22349 1.4584652e-08 1.8839205e-08 2.9358572e-09 2.1978892e-08 -396.22349 0 Loop time of 1.24494 on 1 procs for 764 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 = -396.220708751 -396.223494739 -396.223494739 Force two-norm initial, final = 0.696639 2.76546e-11 Force max component initial, final = 0.601772 1.91907e-11 Final line search alpha, max atom move = 1 1.91907e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.055 | 1.055 | 1.055 | 0.0 | 84.74 Neigh | 0.056867 | 0.056867 | 0.056867 | 0.0 | 4.57 Comm | 0.023247 | 0.023247 | 0.023247 | 0.0 | 1.87 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.013039 | 0.013039 | 0.013039 | 0.0 | 1.05 Other | | 0.09662 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432958 -396.09784 -396.09784 95.021717 -389.76839 -2.3126472 677.14619 -396.09784 0 1433000 -396.10069 -396.10069 16.929447 24.657774 2.51868 23.611887 -396.10069 0 1433100 -396.10077 -396.10077 -0.10689469 -0.055565821 -0.15120591 -0.11391234 -396.10077 0 1433200 -396.10077 -396.10077 0.014066064 0.1737152 -0.011605981 -0.11991103 -396.10077 0 1433300 -396.10077 -396.10077 0.034417911 0.018587743 0.048110466 0.036555526 -396.10077 0 1433400 -396.10077 -396.10077 -0.00073768755 -0.00067286015 -0.00037142934 -0.0011687732 -396.10077 0 1433500 -396.10077 -396.10077 -1.1986864e-08 -4.5827337e-08 2.2592589e-08 -1.2725844e-08 -396.10077 0 1433545 -396.10077 -396.10077 2.5696656e-08 2.5871145e-07 -1.2246912e-07 -5.9152362e-08 -396.10077 0 Loop time of 0.800371 on 1 procs for 587 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.097837112 -396.100774627 -396.100774627 Force two-norm initial, final = 0.708893 2.56736e-10 Force max component initial, final = 0.591459 2.26073e-10 Final line search alpha, max atom move = 1 2.26073e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68309 | 0.68309 | 0.68309 | 0.0 | 85.35 Neigh | 0.026512 | 0.026512 | 0.026512 | 0.0 | 3.31 Comm | 0.018721 | 0.018721 | 0.018721 | 0.0 | 2.34 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.08 Other | | 0.07128 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433545 -395.97807 -395.97807 103.03342 -353.05561 37.70468 624.45119 -395.97807 0 1433600 -395.9807 -395.9807 6.0408322 -42.110126 6.8932609 53.339362 -395.9807 0 1433700 -395.98075 -395.98075 0.58966594 0.31695089 0.62262431 0.82942262 -395.98075 0 1433800 -395.98075 -395.98075 -0.11842528 -0.15725086 -0.086323151 -0.11170183 -395.98075 0 1433900 -395.98075 -395.98075 0.026598251 0.027475896 0.02633407 0.025984787 -395.98075 0 1434000 -395.98075 -395.98075 -1.6101933e-05 -1.7854904e-05 -1.5923544e-05 -1.4527351e-05 -395.98075 0 1434100 -395.98075 -395.98075 3.6443423e-08 7.4541635e-08 3.8559346e-08 -3.7707118e-09 -395.98075 0 1434193 -395.98075 -395.98075 1.0465749e-08 8.1292117e-09 5.2306398e-09 1.8037396e-08 -395.98075 0 Loop time of 0.745832 on 1 procs for 648 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.978074471 -395.980748669 -395.980748669 Force two-norm initial, final = 0.653544 1.79607e-11 Force max component initial, final = 0.545512 1.57548e-11 Final line search alpha, max atom move = 1 1.57548e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63364 | 0.63364 | 0.63364 | 0.0 | 84.96 Neigh | 0.026161 | 0.026161 | 0.026161 | 0.0 | 3.51 Comm | 0.020608 | 0.020608 | 0.020608 | 0.0 | 2.76 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.09 Other | | 0.0646 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434193 -395.86745 -395.86745 134.2172 -264.3606 81.298986 585.7132 -395.86745 0 1434200 -395.8692 -395.8692 -20.489753 -36.018632 -40.329002 14.878375 -395.8692 0 1434300 -395.86986 -395.86986 1.6320097 1.0638668 -0.24075189 4.0729142 -395.86986 0 1434400 -395.86987 -395.86987 0.86213541 1.6940099 -0.062955468 0.95535176 -395.86987 0 1434500 -395.86987 -395.86987 0.35170673 0.17784976 -0.36275387 1.2400243 -395.86987 0 1434600 -395.86987 -395.86987 -0.058087577 -0.18963974 0.22846008 -0.21308308 -395.86987 0 1434700 -395.86987 -395.86987 -0.022788385 -0.0054941723 -0.067691897 0.0048209143 -395.86987 0 1434800 -395.86987 -395.86987 -0.00032825175 -0.00073093969 -0.00099238572 0.00073857014 -395.86987 0 1434900 -395.86987 -395.86987 -2.7448684e-05 -5.621995e-05 -3.2735349e-06 -2.2852567e-05 -395.86987 0 1434980 -395.86987 -395.86987 -1.0249354e-07 -6.2012254e-08 -3.9669495e-08 -2.0579886e-07 -395.86987 0 Loop time of 1.52233 on 1 procs for 787 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.867447341 -395.869866816 -395.869866816 Force two-norm initial, final = 0.591156 2.02988e-10 Force max component initial, final = 0.511756 1.79796e-10 Final line search alpha, max atom move = 1 1.79796e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3552 | 1.3552 | 1.3552 | 0.0 | 89.02 Neigh | 0.020594 | 0.020594 | 0.020594 | 0.0 | 1.35 Comm | 0.054745 | 0.054745 | 0.054745 | 0.0 | 3.60 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.06 Other | | 0.0908 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434980 -395.77233 -395.77233 155.39053 -190.0374 114.48501 541.72399 -395.77233 0 1435000 -395.77414 -395.77414 -69.684397 -40.394032 -52.144527 -116.51463 -395.77414 0 1435100 -395.77436 -395.77436 -6.5247503 -13.943748 -2.6077598 -3.022743 -395.77436 0 1435200 -395.77436 -395.77436 -0.22528601 -0.60703487 -0.056353787 -0.012469357 -395.77436 0 1435300 -395.77437 -395.77437 -0.0040997552 0.0072579516 -0.033992118 0.014434901 -395.77437 0 1435400 -395.77437 -395.77437 -1.743122e-05 1.5248879e-05 -3.9747185e-05 -2.7795354e-05 -395.77437 0 1435500 -395.77437 -395.77437 2.9480443e-08 3.2749073e-08 3.1530604e-08 2.4161653e-08 -395.77437 0 1435600 -395.77437 -395.77437 -3.6794788e-09 -1.5085026e-09 -1.8267952e-10 -9.3472542e-09 -395.77437 0 1435619 -395.77437 -395.77437 5.7082026e-09 -1.7816715e-09 1.0213562e-08 8.6927169e-09 -395.77437 0 Loop time of 1.44441 on 1 procs for 639 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 = -395.772329772 -395.774365029 -395.774365029 Force two-norm initial, final = 0.533569 1.21363e-11 Force max component initial, final = 0.473418 8.92694e-12 Final line search alpha, max atom move = 1 8.92694e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2768 | 1.2768 | 1.2768 | 0.0 | 88.40 Neigh | 0.049985 | 0.049985 | 0.049985 | 0.0 | 3.46 Comm | 0.020512 | 0.020512 | 0.020512 | 0.0 | 1.42 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.05 Other | | 0.09628 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 67 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435619 -395.69684 -395.69684 123.48002 -216.9592 126.03124 461.36802 -395.69684 0 1435700 -395.69822 -395.69822 -1.4751499 2.0578164 -2.5107783 -3.9724879 -395.69822 0 1435800 -395.69823 -395.69823 -0.64567056 -2.6440644 0.82585421 -0.11880152 -395.69823 0 1435900 -395.69823 -395.69823 -0.15009225 -0.13058415 -0.21418542 -0.10550717 -395.69823 0 1436000 -395.69823 -395.69823 -7.153869e-06 0.00037991267 -0.00037185836 -2.9515918e-05 -395.69823 0 1436100 -395.69823 -395.69823 1.5892103e-08 -6.151404e-09 2.8939512e-08 2.4888202e-08 -395.69823 0 1436171 -395.69823 -395.69823 -1.646534e-09 8.7201467e-09 -4.1208673e-09 -9.5388814e-09 -395.69823 0 Loop time of 0.682679 on 1 procs for 552 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.6968389 -395.698229539 -395.698229539 Force two-norm initial, final = 0.474236 1.51919e-11 Force max component initial, final = 0.403287 8.33759e-12 Final line search alpha, max atom move = 1 8.33759e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58205 | 0.58205 | 0.58205 | 0.0 | 85.26 Neigh | 0.028855 | 0.028855 | 0.028855 | 0.0 | 4.23 Comm | 0.024254 | 0.024254 | 0.024254 | 0.0 | 3.55 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.08 Other | | 0.04688 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436171 -395.64155 -395.64155 46.234557 -311.55764 106.88328 343.37803 -395.64155 0 1436200 -395.64217 -395.64217 -6.796831 -15.892933 -5.1938464 0.69628637 -395.64217 0 1436300 -395.64224 -395.64224 0.40606035 0.6777152 0.64733001 -0.10686416 -395.64224 0 1436400 -395.64224 -395.64224 -0.084975411 -0.97087862 0.59404539 0.121907 -395.64224 0 1436500 -395.64224 -395.64224 0.037685062 0.26540442 -0.3188514 0.16650217 -395.64224 0 1436600 -395.64224 -395.64224 -0.0014432231 -0.17949284 -0.037451118 0.21261429 -395.64224 0 1436700 -395.64224 -395.64224 0.0027355623 -0.017190621 0.012922923 0.012474385 -395.64224 0 1436800 -395.64224 -395.64224 0.0017238979 0.017903361 0.00064038866 -0.013372056 -395.64224 0 1436900 -395.64224 -395.64224 4.2529991e-05 0.0063471561 0.004914272 -0.011133838 -395.64224 0 1437000 -395.64224 -395.64224 -2.5531117e-08 1.9126426e-09 -1.9624017e-08 -5.8881977e-08 -395.64224 0 1437100 -395.64224 -395.64224 -9.8243943e-10 -1.4205348e-11 -1.0417192e-09 -1.8913938e-09 -395.64224 0 1437117 -395.64224 -395.64224 -4.7134929e-09 -4.4832202e-09 -5.3336481e-09 -4.3236103e-09 -395.64224 0 Loop time of 0.930785 on 1 procs for 946 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.641546698 -395.642243206 -395.642243206 Force two-norm initial, final = 0.422981 8.1264e-12 Force max component initial, final = 0.300211 4.66317e-12 Final line search alpha, max atom move = 1 4.66317e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80251 | 0.80251 | 0.80251 | 0.0 | 86.22 Neigh | 0.025157 | 0.025157 | 0.025157 | 0.0 | 2.70 Comm | 0.025199 | 0.025199 | 0.025199 | 0.0 | 2.71 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.09 Other | | 0.07687 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437117 -395.60726 -395.60726 23.152202 -245.00311 68.448175 246.01154 -395.60726 0 1437200 -395.60755 -395.60755 3.8098175 -0.10600993 4.5949076 6.9405548 -395.60755 0 1437300 -395.60755 -395.60755 1.8186683 0.15997805 1.8596018 3.4364249 -395.60755 0 1437400 -395.60755 -395.60755 1.416242 2.9615154 0.11641427 1.1707962 -395.60755 0 1437500 -395.60755 -395.60755 -0.492477 -0.21111739 -1.3546511 0.088337459 -395.60755 0 1437600 -395.60755 -395.60755 -0.15870069 -0.6397499 -0.0052494098 0.16889725 -395.60755 0 1437700 -395.60755 -395.60755 -0.096283326 -0.19836283 0.0082534664 -0.098740614 -395.60755 0 1437800 -395.60755 -395.60755 -0.045366074 -0.083764144 -0.0039968615 -0.048337216 -395.60755 0 1437900 -395.60755 -395.60755 -0.018852619 -0.030798672 -0.023070911 -0.002688273 -395.60755 0 1438000 -395.60755 -395.60755 -8.3097456e-05 0.0002358529 -0.00024443763 -0.00024070764 -395.60755 0 1438100 -395.60755 -395.60755 -1.4574323e-06 -1.2767918e-06 -2.4152668e-06 -6.8023819e-07 -395.60755 0 1438200 -395.60755 -395.60755 5.146901e-11 2.6910129e-09 7.9076575e-09 -1.0444263e-08 -395.60755 0 1438299 -395.60755 -395.60755 1.5867605e-09 -8.6434098e-09 -1.4486536e-09 1.4852345e-08 -395.60755 0 Loop time of 1.35786 on 1 procs for 1182 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 = -395.607257963 -395.607553544 -395.607553544 Force two-norm initial, final = 0.312502 1.5279e-11 Force max component initial, final = 0.215111 1.29857e-11 Final line search alpha, max atom move = 1 1.29857e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1611 | 1.1611 | 1.1611 | 0.0 | 85.51 Neigh | 0.038525 | 0.038525 | 0.038525 | 0.0 | 2.84 Comm | 0.030759 | 0.030759 | 0.030759 | 0.0 | 2.27 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.08 Other | | 0.1262 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1438299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438299 -395.59633 -395.59633 42.160679 -60.820153 30.927623 156.37457 -395.59633 0 1438300 -395.59634 -395.59634 -47.799955 -73.042382 -40.103184 -30.2543 -395.59634 0 1438400 -395.59642 -395.59642 0.012228593 -0.67209814 0.16201138 0.54677253 -395.59642 0 1438500 -395.59642 -395.59642 -1.0637069 -1.2453663 -0.025775824 -1.9199786 -395.59642 0 1438600 -395.59642 -395.59642 -0.099590242 -0.27134907 0.076309434 -0.10373109 -395.59642 0 1438700 -395.59642 -395.59642 0.019910019 0.026904451 0.033824983 -0.0009993773 -395.59642 0 1438800 -395.59642 -395.59642 0.00014386787 0.0031673141 -0.00063038731 -0.0021053232 -395.59642 0 1438893 -395.59642 -395.59642 -0.00011013464 -5.4154853e-05 -0.00039972888 0.00012347981 -395.59642 0 Loop time of 0.606567 on 1 procs for 594 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 = -395.596332299 -395.596416382 -395.596416382 Force two-norm initial, final = 0.15049 3.70436e-07 Force max component initial, final = 0.136744 3.49564e-07 Final line search alpha, max atom move = 1 3.49564e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52503 | 0.52503 | 0.52503 | 0.0 | 86.56 Neigh | 0.0092163 | 0.0092163 | 0.0092163 | 0.0 | 1.52 Comm | 0.017859 | 0.017859 | 0.017859 | 0.0 | 2.94 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.10 Other | | 0.05372 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1438893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438893 -395.60976 -395.60976 57.94964 137.62722 -8.3750572 44.596753 -395.60976 0 1438900 -395.60978 -395.60978 -0.49085886 -1.3187651 -7.0319713 6.8781598 -395.60978 0 1439000 -395.60979 -395.60979 1.1659844 3.8107813 0.39251051 -0.70533861 -395.60979 0 1439100 -395.60979 -395.60979 0.16188227 0.21729423 0.084249297 0.18410328 -395.60979 0 1439200 -395.60979 -395.60979 0.00089385894 -0.00025693691 0.0028358964 0.00010261736 -395.60979 0 1439300 -395.60979 -395.60979 2.5900787e-06 2.4917598e-06 2.4517631e-06 2.8267132e-06 -395.60979 0 1439400 -395.60979 -395.60979 7.3020086e-09 1.2868247e-08 -4.9254086e-09 1.3963188e-08 -395.60979 0 1439466 -395.60979 -395.60979 -1.264601e-09 9.4678286e-10 -4.1028741e-09 -6.3771171e-10 -395.60979 0 Loop time of 1.16992 on 1 procs for 573 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.609763408 -395.60978827 -395.60978827 Force two-norm initial, final = 0.127724 4.92734e-12 Force max component initial, final = 0.120357 3.58832e-12 Final line search alpha, max atom move = 1 3.58832e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0442 | 1.0442 | 1.0442 | 0.0 | 89.25 Neigh | 0.0038738 | 0.0038738 | 0.0038738 | 0.0 | 0.33 Comm | 0.047391 | 0.047391 | 0.047391 | 0.0 | 4.05 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.05 Other | | 0.07375 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1439466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439466 -395.64654 -395.64654 32.518488 263.33091 -55.58707 -110.18838 -395.64654 0 1439500 -395.64674 -395.64674 -1.3068562 -2.6929791 -1.650012 0.42242239 -395.64674 0 1439600 -395.64675 -395.64675 1.2187345 1.5104088 -0.4078568 2.5536516 -395.64675 0 1439700 -395.64675 -395.64675 -0.47696079 -0.99869979 0.66514498 -1.0973276 -395.64675 0 1439800 -395.64675 -395.64675 0.28873783 0.4275517 -0.053342394 0.49200418 -395.64675 0 1439900 -395.64675 -395.64675 -0.00028687352 0.0012603005 -0.0010934885 -0.0010274326 -395.64675 0 1440000 -395.64675 -395.64675 -9.0394458e-05 -0.00017996755 -0.00010914225 1.7926426e-05 -395.64675 0 1440100 -395.64675 -395.64675 3.9041211e-07 7.6924954e-07 -3.1567061e-07 7.1765741e-07 -395.64675 0 1440158 -395.64675 -395.64675 1.9162654e-08 3.9264187e-08 1.5846005e-08 2.3777711e-09 -395.64675 0 Loop time of 1.40868 on 1 procs for 692 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 = -395.646542552 -395.646750211 -395.646750211 Force two-norm initial, final = 0.258299 4.07097e-11 Force max component initial, final = 0.230296 3.43321e-11 Final line search alpha, max atom move = 1 3.43321e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1677 | 1.1677 | 1.1677 | 0.0 | 82.90 Neigh | 0.056573 | 0.056573 | 0.056573 | 0.0 | 4.02 Comm | 0.019714 | 0.019714 | 0.019714 | 0.0 | 1.40 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.05 Other | | 0.1638 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1440158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440158 -395.70528 -395.70528 -58.806679 234.93018 -95.345114 -316.0051 -395.70528 0 1440200 -395.70608 -395.70608 2.4763582 6.1209534 4.6778315 -3.3697104 -395.70608 0 1440300 -395.70613 -395.70613 1.8104145 2.551705 2.6982938 0.18124482 -395.70613 0 1440400 -395.70613 -395.70613 -0.81191052 -1.3218423 -0.83079106 -0.2830982 -395.70613 0 1440500 -395.70613 -395.70613 -0.82686467 -0.70967526 -1.0120045 -0.75891428 -395.70613 0 1440600 -395.70613 -395.70613 -0.0013928611 0.016759228 -0.047207284 0.026269473 -395.70613 0 1440700 -395.70613 -395.70613 0.0011149383 -0.0034776486 0.012363449 -0.0055409859 -395.70613 0 1440800 -395.70613 -395.70613 -4.1199192e-06 -5.2107473e-06 -7.3336461e-06 1.8463584e-07 -395.70613 0 1440900 -395.70613 -395.70613 -6.1499863e-08 -1.8263425e-06 -2.1396075e-07 1.8558037e-06 -395.70613 0 1441000 -395.70613 -395.70613 -1.6406409e-09 -2.9206211e-09 2.3073865e-09 -4.308688e-09 -395.70613 0 1441033 -395.70613 -395.70613 -6.6324863e-09 -4.0596595e-09 -1.0739021e-08 -5.0987785e-09 -395.70613 0 Loop time of 1.56873 on 1 procs for 875 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.705284962 -395.706130297 -395.706130297 Force two-norm initial, final = 0.365074 1.12123e-11 Force max component initial, final = 0.276354 9.39093e-12 Final line search alpha, max atom move = 1 9.39093e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3034 | 1.3034 | 1.3034 | 0.0 | 83.09 Neigh | 0.041944 | 0.041944 | 0.041944 | 0.0 | 2.67 Comm | 0.026013 | 0.026013 | 0.026013 | 0.0 | 1.66 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.06 Other | | 0.1963 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441033 -395.78682 -395.78682 -171.69418 118.3567 -104.21665 -529.2226 -395.78682 0 1441100 -395.78873 -395.78873 10.851871 5.2553632 6.51313 20.78712 -395.78873 0 1441200 -395.78877 -395.78877 -0.89152359 -0.54872449 -1.6119639 -0.51388235 -395.78877 0 1441300 -395.78877 -395.78877 -0.28633381 -0.7732872 0.30537932 -0.39109355 -395.78877 0 1441400 -395.78877 -395.78877 -0.00024459488 0.023818693 0.023380696 -0.047933174 -395.78877 0 1441500 -395.78877 -395.78877 1.3791179e-05 1.4185777e-05 1.4069509e-05 1.3118249e-05 -395.78877 0 1441600 -395.78877 -395.78877 2.1517881e-08 5.1637669e-08 -7.8478403e-09 2.0763815e-08 -395.78877 0 1441674 -395.78877 -395.78877 -6.2181706e-09 -2.4663949e-08 8.0278706e-09 -2.0184336e-09 -395.78877 0 Loop time of 0.985957 on 1 procs for 641 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 = -395.786815335 -395.788766148 -395.788766148 Force two-norm initial, final = 0.501258 2.95283e-11 Force max component initial, final = 0.462749 2.1558e-11 Final line search alpha, max atom move = 1 2.1558e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8264 | 0.8264 | 0.8264 | 0.0 | 83.82 Neigh | 0.042179 | 0.042179 | 0.042179 | 0.0 | 4.28 Comm | 0.031457 | 0.031457 | 0.031457 | 0.0 | 3.19 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.07 Other | | 0.08515 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 52 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 : 1441674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441674 -395.89113 -395.89113 -202.32064 138.02009 -86.489183 -658.49284 -395.89113 0 1441700 -395.89372 -395.89372 -8.3047135 -12.186779 2.0133043 -14.740666 -395.89372 0 1441800 -395.89392 -395.89392 -1.1773272 -5.5859536 -2.8270354 4.8810074 -395.89392 0 1441900 -395.89392 -395.89392 1.466961 -0.5098006 4.9696314 -0.058947695 -395.89392 0 1442000 -395.89392 -395.89392 -0.86791435 -0.43159658 -1.6365085 -0.53563799 -395.89392 0 1442100 -395.89392 -395.89392 0.51255597 0.72047611 0.27939793 0.53779387 -395.89392 0 1442200 -395.89392 -395.89392 -0.0043124913 -0.0044407874 -0.00032931762 -0.0081673688 -395.89392 0 1442300 -395.89392 -395.89392 4.9283469e-06 -0.00073199842 0.00012627757 0.00062050588 -395.89392 0 1442400 -395.89392 -395.89392 -2.9584176e-05 6.691838e-06 -4.5261913e-05 -5.0182453e-05 -395.89392 0 1442500 -395.89392 -395.89392 -4.5565758e-08 1.9821418e-08 3.5287718e-08 -1.9180641e-07 -395.89392 0 1442600 -395.89392 -395.89392 1.3707376e-09 3.8874309e-09 2.3800845e-09 -2.1553025e-09 -395.89392 0 1442674 -395.89392 -395.89392 -1.0223775e-09 3.4537986e-09 -1.9328088e-09 -4.5881222e-09 -395.89392 0 Loop time of 1.81816 on 1 procs for 1000 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.89112589 -395.893918463 -395.893918463 Force two-norm initial, final = 0.615683 5.53233e-12 Force max component initial, final = 0.575624 4.01101e-12 Final line search alpha, max atom move = 1 4.01101e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5586 | 1.5586 | 1.5586 | 0.0 | 85.73 Neigh | 0.032008 | 0.032008 | 0.032008 | 0.0 | 1.76 Comm | 0.053566 | 0.053566 | 0.053566 | 0.0 | 2.95 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.06 Other | | 0.1727 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442674 -396.01337 -396.01337 -166.70785 254.76803 -50.931996 -703.95959 -396.01337 0 1442700 -396.01616 -396.01616 -19.32503 4.4884236 -184.41088 121.94736 -396.01616 0 1442800 -396.01648 -396.01648 2.3448719 2.9626178 2.9886985 1.0832994 -396.01648 0 1442900 -396.01648 -396.01648 -1.0350607 2.1359985 -2.3183524 -2.9228282 -396.01648 0 1443000 -396.01648 -396.01648 -0.28926655 0.016665263 -1.4253683 0.54090336 -396.01648 0 1443100 -396.01648 -396.01648 0.0034804664 -0.03024674 0.041052774 -0.00036463485 -396.01648 0 1443200 -396.01648 -396.01648 -0.010181282 -0.0012279277 0.0095005007 -0.038816418 -396.01648 0 1443300 -396.01648 -396.01648 -0.001496523 -0.0013820791 0.0066900062 -0.009797496 -396.01648 0 1443400 -396.01648 -396.01648 -0.002633108 -0.0024838257 -0.0028319779 -0.0025835203 -396.01648 0 1443500 -396.01648 -396.01648 2.8485062e-09 2.1398478e-08 5.2301784e-09 -1.8083138e-08 -396.01648 0 1443578 -396.01648 -396.01648 -9.8216477e-09 -1.0823655e-08 -8.2503317e-09 -1.0390956e-08 -396.01648 0 Loop time of 1.11685 on 1 procs for 904 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.01337318 -396.01648441 -396.01648441 Force two-norm initial, final = 0.680437 1.50953e-11 Force max component initial, final = 0.615186 9.45438e-12 Final line search alpha, max atom move = 1 9.45438e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98819 | 0.98819 | 0.98819 | 0.0 | 88.48 Neigh | 0.024752 | 0.024752 | 0.024752 | 0.0 | 2.22 Comm | 0.025195 | 0.025195 | 0.025195 | 0.0 | 2.26 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.08 Other | | 0.07769 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 54 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 : 1443578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443578 -396.14554 -396.14554 -111.0938 374.95726 -7.5879772 -700.65069 -396.14554 0 1443600 -396.1484 -396.1484 -10.960533 10.902698 -23.544588 -20.239709 -396.1484 0 1443700 -396.14866 -396.14866 0.074664482 2.401639 -3.4734763 1.2958307 -396.14866 0 1443800 -396.14866 -396.14866 -1.5146297 -3.4464521 0.42452989 -1.521967 -396.14866 0 1443900 -396.14866 -396.14866 1.289897 0.90182226 1.3502533 1.6176154 -396.14866 0 1444000 -396.14866 -396.14866 -0.47672686 -0.48291203 -0.8054194 -0.14184914 -396.14866 0 1444100 -396.14866 -396.14866 0.0003450287 0.0010600593 0.00028528559 -0.00031025877 -396.14866 0 1444156 -396.14866 -396.14866 6.8837092e-05 0.00031381022 4.4917204e-05 -0.00015221615 -396.14866 0 Loop time of 0.746237 on 1 procs for 578 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.145541766 -396.148657497 -396.148657497 Force two-norm initial, final = 0.719342 3.12328e-07 Force max component initial, final = 0.612143 2.7404e-07 Final line search alpha, max atom move = 1 2.7404e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64276 | 0.64276 | 0.64276 | 0.0 | 86.13 Neigh | 0.02045 | 0.02045 | 0.02045 | 0.0 | 2.74 Comm | 0.016541 | 0.016541 | 0.016541 | 0.0 | 2.22 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.08 Other | | 0.06577 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 46 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 : 1444156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444156 -396.27945 -396.27945 -83.232142 417.45871 28.25615 -695.41129 -396.27945 0 1444200 -396.28244 -396.28244 18.588007 12.750636 18.928255 24.08513 -396.28244 0 1444300 -396.28254 -396.28254 -0.083399118 0.95509007 0.82281986 -2.0281073 -396.28254 0 1444400 -396.28254 -396.28254 0.1089371 0.2618176 0.11196644 -0.046972749 -396.28254 0 1444500 -396.28254 -396.28254 -0.046411757 -0.055853037 0.099980448 -0.18336268 -396.28254 0 1444600 -396.28254 -396.28254 0.0045696635 0.0041887307 0.0043066854 0.0052135744 -396.28254 0 1444700 -396.28254 -396.28254 0.00010190053 0.00011180014 9.022799e-05 0.00010367347 -396.28254 0 1444800 -396.28254 -396.28254 3.4117177e-08 2.6097865e-07 -1.1960112e-07 -3.9026e-08 -396.28254 0 1444900 -396.28254 -396.28254 6.3157854e-09 8.0451431e-09 2.4515157e-08 -1.3612944e-08 -396.28254 0 1444966 -396.28254 -396.28254 7.822711e-10 -1.6137265e-08 7.3754679e-09 1.1108611e-08 -396.28254 0 Loop time of 1.02869 on 1 procs for 810 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 = -396.279446041 -396.282536174 -396.282536174 Force two-norm initial, final = 0.734382 1.92071e-11 Force max component initial, final = 0.607458 1.40897e-11 Final line search alpha, max atom move = 1 1.40897e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84346 | 0.84346 | 0.84346 | 0.0 | 81.99 Neigh | 0.05653 | 0.05653 | 0.05653 | 0.0 | 5.50 Comm | 0.034782 | 0.034782 | 0.034782 | 0.0 | 3.38 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.08 Other | | 0.09299 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444966 -396.40855 -396.40855 -74.466848 359.94518 55.461879 -638.8076 -396.40855 0 1445000 -396.41072 -396.41072 -134.18205 -87.800501 -147.86287 -166.88277 -396.41072 0 1445100 -396.41084 -396.41084 -3.8685972 0.77957731 -10.591552 -1.7938169 -396.41084 0 1445200 -396.41084 -396.41084 -3.0833422 -6.2865087 -1.0069695 -1.9565483 -396.41084 0 1445300 -396.41084 -396.41084 -0.70449771 -0.060812492 -1.4913635 -0.56131714 -396.41084 0 1445400 -396.41084 -396.41084 -0.18665579 0.31181957 -0.6640877 -0.20769926 -396.41084 0 1445500 -396.41084 -396.41084 -0.0041753622 -0.0027266888 -0.0022252632 -0.0075741346 -396.41084 0 1445600 -396.41084 -396.41084 -0.020455762 -0.036684968 -0.0038884912 -0.020793826 -396.41084 0 1445700 -396.41084 -396.41084 -3.7872696e-07 1.2007113e-05 -5.5529846e-06 -7.5903089e-06 -396.41084 0 1445763 -396.41084 -396.41084 1.4010045e-06 7.7431346e-07 2.4061581e-06 1.0225418e-06 -396.41084 0 Loop time of 0.970048 on 1 procs for 797 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.408554846 -396.410841634 -396.410841634 Force two-norm initial, final = 0.664486 2.38502e-09 Force max component initial, final = 0.557937 2.10145e-09 Final line search alpha, max atom move = 1 2.10145e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81962 | 0.81962 | 0.81962 | 0.0 | 84.49 Neigh | 0.022824 | 0.022824 | 0.022824 | 0.0 | 2.35 Comm | 0.023495 | 0.023495 | 0.023495 | 0.0 | 2.42 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.08 Other | | 0.1031 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445763 -396.52298 -396.52298 -29.095584 288.82525 110.63591 -486.74791 -396.52298 0 1445800 -396.52395 -396.52395 1.25366 -2.9440082 19.933732 -13.228744 -396.52395 0 1445900 -396.524 -396.524 0.10100181 -1.3352283 0.72456933 0.91366435 -396.524 0 1446000 -396.524 -396.524 0.46250976 0.61302699 0.45461648 0.3198858 -396.524 0 1446100 -396.524 -396.524 -0.038503471 -0.20309808 0.020769955 0.066817713 -396.524 0 1446200 -396.524 -396.524 0.00058778732 0.0078547246 0.0044304215 -0.010521784 -396.524 0 1446300 -396.524 -396.524 0.00011456776 -0.00095997548 0.00081807936 0.00048559938 -396.524 0 1446400 -396.524 -396.524 8.2898442e-06 0.00011382876 4.9919798e-05 -0.00013887903 -396.524 0 1446500 -396.524 -396.524 1.4312978e-06 -4.0428157e-06 7.0704429e-06 1.2662663e-06 -396.524 0 1446600 -396.524 -396.524 7.5003854e-09 6.3586626e-09 1.1556812e-08 4.5856817e-09 -396.524 0 1446632 -396.524 -396.524 1.1764211e-09 -8.3214445e-10 2.0593772e-09 2.3020306e-09 -396.524 0 Loop time of 1.40047 on 1 procs for 869 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.522977435 -396.524000991 -396.524000991 Force two-norm initial, final = 0.515277 4.26488e-12 Force max component initial, final = 0.425088 2.01088e-12 Final line search alpha, max atom move = 1 2.01088e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1944 | 1.1944 | 1.1944 | 0.0 | 85.29 Neigh | 0.024832 | 0.024832 | 0.024832 | 0.0 | 1.77 Comm | 0.025881 | 0.025881 | 0.025881 | 0.0 | 1.85 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.07 Other | | 0.1542 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446632 -396.61506 -396.61506 -29.913077 166.90828 165.4417 -422.08921 -396.61506 0 1446700 -396.61569 -396.61569 -1.0720788 1.4761263 -9.7535508 5.061188 -396.61569 0 1446800 -396.61571 -396.61571 3.5699547 4.7191402 3.3258673 2.6648567 -396.61571 0 1446900 -396.61571 -396.61571 0.22482401 1.6934634 0.1997536 -1.218745 -396.61571 0 1447000 -396.61571 -396.61571 -0.25422729 -0.62435817 -0.078786699 -0.059536993 -396.61571 0 1447100 -396.61571 -396.61571 0.17257227 0.2131608 0.1920142 0.1125418 -396.61571 0 1447200 -396.61571 -396.61571 0.00063322551 0.0027908535 -0.025059473 0.024168296 -396.61571 0 1447282 -396.61571 -396.61571 7.2278132e-05 0.0001246544 -0.00023437559 0.00032655558 -396.61571 0 Loop time of 0.706351 on 1 procs for 650 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.615061037 -396.615714903 -396.615714903 Force two-norm initial, final = 0.42882 7.6169e-07 Force max component initial, final = 0.368605 2.85236e-07 Final line search alpha, max atom move = 1 2.85236e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59145 | 0.59145 | 0.59145 | 0.0 | 83.73 Neigh | 0.042698 | 0.042698 | 0.042698 | 0.0 | 6.04 Comm | 0.018324 | 0.018324 | 0.018324 | 0.0 | 2.59 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.08 Other | | 0.05319 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447282 -396.68391 -396.68391 -50.621784 19.100481 211.19055 -382.15639 -396.68391 0 1447300 -396.68438 -396.68438 -18.065353 -20.523387 -14.6563 -19.016373 -396.68438 0 1447400 -396.68448 -396.68448 -4.5020455 -1.9021152 -3.3050513 -8.2989701 -396.68448 0 1447500 -396.68448 -396.68448 -0.26724957 1.3284434 1.0848148 -3.2150069 -396.68448 0 1447600 -396.68448 -396.68448 6.3872394e-05 0.0011057735 0.0017270249 -0.0026411812 -396.68448 0 1447700 -396.68448 -396.68448 8.4451833e-06 8.2835812e-06 8.5111539e-06 8.5408148e-06 -396.68448 0 1447800 -396.68448 -396.68448 2.6111265e-07 2.7452142e-07 -2.7391436e-08 5.3620797e-07 -396.68448 0 1447885 -396.68448 -396.68448 3.0789838e-09 3.3864778e-09 2.7090068e-09 3.1414667e-09 -396.68448 0 Loop time of 0.83098 on 1 procs for 603 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.683910956 -396.684479769 -396.684479769 Force two-norm initial, final = 0.387412 4.92661e-12 Force max component initial, final = 0.333717 2.95694e-12 Final line search alpha, max atom move = 1 2.95694e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73046 | 0.73046 | 0.73046 | 0.0 | 87.90 Neigh | 0.011366 | 0.011366 | 0.011366 | 0.0 | 1.37 Comm | 0.033676 | 0.033676 | 0.033676 | 0.0 | 4.05 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.08 Other | | 0.05473 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 1447885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447885 -396.73017 -396.73017 -58.902465 -115.74411 250.66827 -311.63156 -396.73017 0 1447900 -396.7305 -396.7305 31.98689 45.821219 4.363359 45.776091 -396.7305 0 1448000 -396.73061 -396.73061 -2.2928924 -1.7007711 -1.7061402 -3.4717659 -396.73061 0 1448100 -396.73061 -396.73061 -0.067814273 -0.22440606 0.2869143 -0.26595106 -396.73061 0 1448200 -396.73061 -396.73061 0.091804491 0.51298554 -0.42868352 0.19111145 -396.73061 0 1448300 -396.73061 -396.73061 -0.0017137218 -0.0022852114 -0.0041545993 0.0012986452 -396.73061 0 1448400 -396.73061 -396.73061 -2.0658865e-07 -2.2610734e-06 8.1660226e-07 8.247052e-07 -396.73061 0 1448500 -396.73061 -396.73061 1.220688e-09 5.642892e-09 4.4190684e-09 -6.3998965e-09 -396.73061 0 1448597 -396.73061 -396.73061 -7.7095591e-10 9.0859578e-10 -4.0623431e-09 8.4087955e-10 -396.73061 0 Loop time of 1.02321 on 1 procs for 712 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 = -396.730173137 -396.730612638 -396.730612638 Force two-norm initial, final = 0.367958 3.81681e-12 Force max component initial, final = 0.272113 3.54626e-12 Final line search alpha, max atom move = 1 3.54626e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88762 | 0.88762 | 0.88762 | 0.0 | 86.75 Neigh | 0.021835 | 0.021835 | 0.021835 | 0.0 | 2.13 Comm | 0.052406 | 0.052406 | 0.052406 | 0.0 | 5.12 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.07 Other | | 0.06052 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 50 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 : 1448597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448597 -396.75422 -396.75422 -51.644755 -231.68191 275.36858 -198.62094 -396.75422 0 1448600 -396.75427 -396.75427 1.3867751 48.829394 -19.628456 -25.040613 -396.75427 0 1448700 -396.75445 -396.75445 1.1244326 3.635315 0.54921786 -0.81123501 -396.75445 0 1448800 -396.75445 -396.75445 1.1013311 -0.12987324 0.22134879 3.2125178 -396.75445 0 1448900 -396.75445 -396.75445 1.1170569 2.4964449 1.1378493 -0.28312355 -396.75445 0 1449000 -396.75445 -396.75445 0.49176461 0.76045092 0.87924243 -0.16439953 -396.75445 0 1449100 -396.75445 -396.75445 -0.013839748 -0.027579887 0.0026813533 -0.01662071 -396.75445 0 1449200 -396.75445 -396.75445 2.5337443e-05 1.978706e-05 1.4622468e-05 4.16028e-05 -396.75445 0 1449300 -396.75445 -396.75445 -3.0388004e-06 -4.6941635e-06 -1.0731426e-06 -3.3490951e-06 -396.75445 0 1449400 -396.75445 -396.75445 5.4012181e-09 7.5806492e-09 3.5935053e-09 5.0294999e-09 -396.75445 0 1449401 -396.75445 -396.75445 -2.3129652e-09 -1.6910256e-08 8.6389736e-09 1.332387e-09 -396.75445 0 Loop time of 1.50588 on 1 procs for 804 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.754215009 -396.754449794 -396.754449794 Force two-norm initial, final = 0.361163 1.84847e-11 Force max component initial, final = 0.240431 1.47663e-11 Final line search alpha, max atom move = 1 1.47663e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2787 | 1.2787 | 1.2787 | 0.0 | 84.91 Neigh | 0.0061798 | 0.0061798 | 0.0061798 | 0.0 | 0.41 Comm | 0.046208 | 0.046208 | 0.046208 | 0.0 | 3.07 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.05 Other | | 0.1739 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 1449401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449401 -396.75582 -396.75582 -57.775509 -343.5586 263.09799 -92.865923 -396.75582 0 1449500 -396.75595 -396.75595 -2.1529322 -1.187447 -2.5798993 -2.6914504 -396.75595 0 1449600 -396.75595 -396.75595 0.21702445 0.18384065 0.22225605 0.24497666 -396.75595 0 1449700 -396.75595 -396.75595 0.011810392 0.0064387326 0.020442761 0.0085496825 -396.75595 0 1449800 -396.75595 -396.75595 -0.00076962268 0.0057878304 -0.0080790591 -1.7639262e-05 -396.75595 0 1449900 -396.75595 -396.75595 -4.7177435e-05 -9.7840081e-06 -7.8238117e-05 -5.3510179e-05 -396.75595 0 1450000 -396.75595 -396.75595 -1.3738992e-08 -8.1341103e-08 -6.1028759e-09 4.6227004e-08 -396.75595 0 1450098 -396.75595 -396.75595 -1.3350337e-08 -2.2325202e-08 -5.5277387e-09 -1.2198072e-08 -396.75595 0 Loop time of 1.04573 on 1 procs for 697 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.755822811 -396.755947705 -396.755947705 Force two-norm initial, final = 0.387396 2.34707e-11 Force max component initial, final = 0.299953 1.94954e-11 Final line search alpha, max atom move = 1 1.94954e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89802 | 0.89802 | 0.89802 | 0.0 | 85.88 Neigh | 0.010283 | 0.010283 | 0.010283 | 0.0 | 0.98 Comm | 0.033167 | 0.033167 | 0.033167 | 0.0 | 3.17 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.07 Other | | 0.1034 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1450098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450098 -396.73488 -396.73488 -87.316515 -449.07081 219.23004 -32.108772 -396.73488 0 1450100 -396.73496 -396.73496 -18.143601 -23.792603 -4.2225039 -26.415696 -396.73496 0 1450200 -396.73499 -396.73499 -0.0046742622 0.014081616 -0.1596078 0.1315034 -396.73499 0 1450300 -396.73499 -396.73499 -0.0017885715 -0.0066434076 -0.0032697055 0.0045473986 -396.73499 0 1450400 -396.73499 -396.73499 6.9781783e-05 0.000751517 0.00045291619 -0.00099508785 -396.73499 0 1450500 -396.73499 -396.73499 -6.8024374e-07 4.2526897e-07 2.9155891e-07 -2.7575591e-06 -396.73499 0 1450545 -396.73499 -396.73499 -1.24903e-09 7.2267455e-08 -3.7459369e-08 -3.8555177e-08 -396.73499 0 Loop time of 0.54656 on 1 procs for 447 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.734875066 -396.734993673 -396.734993673 Force two-norm initial, final = 0.438047 8.03225e-11 Force max component initial, final = 0.392055 6.3107e-11 Final line search alpha, max atom move = 1 6.3107e-11 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48725 | 0.48725 | 0.48725 | 0.0 | 89.15 Neigh | 0.0023332 | 0.0023332 | 0.0023332 | 0.0 | 0.43 Comm | 0.012808 | 0.012808 | 0.012808 | 0.0 | 2.34 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.09 Other | | 0.04359 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450545 -396.69159 -396.69159 -79.944329 -483.01984 192.85879 50.328065 -396.69159 0 1450600 -396.6917 -396.6917 5.5275548 8.0213513 7.8639541 0.69735904 -396.6917 0 1450700 -396.6917 -396.6917 -0.64568473 0.12446763 -0.65845465 -1.4030672 -396.6917 0 1450800 -396.6917 -396.6917 -0.079755123 -0.7945155 0.56130383 -0.0060536958 -396.6917 0 1450900 -396.6917 -396.6917 -0.12417631 -0.11924589 -0.115839 -0.13744404 -396.6917 0 1451000 -396.6917 -396.6917 7.5909318e-07 -1.4890701e-06 -5.0616032e-07 4.27251e-06 -396.6917 0 1451100 -396.6917 -396.6917 -1.1290142e-09 -7.4511652e-10 7.7498472e-09 -1.0391773e-08 -396.6917 0 1451169 -396.6917 -396.6917 7.973538e-09 7.4158646e-09 4.3286788e-09 1.2176071e-08 -396.6917 0 Loop time of 1.09733 on 1 procs for 624 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 = -396.691586049 -396.691697793 -396.691697793 Force two-norm initial, final = 0.456666 1.32809e-11 Force max component initial, final = 0.421667 1.06282e-11 Final line search alpha, max atom move = 1 1.06282e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96519 | 0.96519 | 0.96519 | 0.0 | 87.96 Neigh | 0.0039704 | 0.0039704 | 0.0039704 | 0.0 | 0.36 Comm | 0.027315 | 0.027315 | 0.027315 | 0.0 | 2.49 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.06 Other | | 0.1 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451169 -396.7505 -396.7505 -230.22777 -119.46717 -31.170331 -540.04579 -396.7505 0 1451200 -396.75143 -396.75143 -25.167623 56.760009 -37.830966 -94.431911 -396.75143 0 1451300 -396.75155 -396.75155 12.127191 10.654521 1.7129529 24.0141 -396.75155 0 1451400 -396.75155 -396.75155 0.33498016 -0.30209605 1.2032837 0.10375288 -396.75155 0 1451500 -396.75155 -396.75155 0.06422422 -0.037892775 -0.023137533 0.25370297 -396.75155 0 1451600 -396.75155 -396.75155 3.7432394e-05 -5.7525785e-05 -4.8181458e-05 0.00021800442 -396.75155 0 1451658 -396.75155 -396.75155 4.9374003e-06 6.6658046e-06 -5.4217105e-06 1.3568107e-05 -396.75155 0 Loop time of 0.766169 on 1 procs for 489 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 = -396.750495756 -396.751548841 -396.751548841 Force two-norm initial, final = 0.496721 2.82209e-08 Force max component initial, final = 0.471423 1.18448e-08 Final line search alpha, max atom move = 1 1.18448e-08 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55775 | 0.55775 | 0.55775 | 0.0 | 72.80 Neigh | 0.075184 | 0.075184 | 0.075184 | 0.0 | 9.81 Comm | 0.04306 | 0.04306 | 0.04306 | 0.0 | 5.62 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.06 Other | | 0.08958 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451658 -396.6971 -396.6971 25.212628 -391.83902 245.76961 221.70729 -396.6971 0 1451700 -396.69729 -396.69729 -3.1392067 -4.5510954 -1.52413 -3.3423946 -396.69729 0 1451800 -396.6973 -396.6973 0.34490354 0.41580642 0.43459565 0.18430855 -396.6973 0 1451900 -396.6973 -396.6973 0.19966401 0.38996658 -0.068096606 0.27712207 -396.6973 0 1452000 -396.6973 -396.6973 0.0011911011 -3.912994e-06 0.0038174074 -0.00024019099 -396.6973 0 1452100 -396.6973 -396.6973 3.7766445e-08 2.5307207e-08 3.9451293e-08 4.8540836e-08 -396.6973 0 1452200 -396.6973 -396.6973 -1.8999676e-08 -1.9982676e-08 -6.7233397e-09 -3.0293011e-08 -396.6973 0 1452239 -396.6973 -396.6973 -1.3583045e-08 -4.3100849e-08 8.4021804e-09 -6.0504676e-09 -396.6973 0 Loop time of 0.695683 on 1 procs for 581 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 = -396.697100362 -396.697301505 -396.697301505 Force two-norm initial, final = 0.448919 3.90983e-11 Force max component initial, final = 0.341994 3.76298e-11 Final line search alpha, max atom move = 1 3.76298e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56825 | 0.56825 | 0.56825 | 0.0 | 81.68 Neigh | 0.011934 | 0.011934 | 0.011934 | 0.0 | 1.72 Comm | 0.016398 | 0.016398 | 0.016398 | 0.0 | 2.36 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.09 Other | | 0.09836 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1452239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452239 -396.62837 -396.62837 184.79276 -237.56605 259.09021 532.85413 -396.62837 0 1452300 -396.62942 -396.62942 -7.0934025 -27.200521 7.4702433 -1.5499293 -396.62942 0 1452400 -396.62944 -396.62944 1.6822111 2.7421188 1.7888213 0.51569329 -396.62944 0 1452500 -396.62944 -396.62944 -0.86043534 -2.0664121 -0.46365788 -0.051235993 -396.62944 0 1452600 -396.62944 -396.62944 -0.35121019 -0.21558452 -0.50026018 -0.33778586 -396.62944 0 1452700 -396.62944 -396.62944 -0.0010262517 -0.012430254 0.0018185717 0.0075329266 -396.62944 0 1452800 -396.62944 -396.62944 0.00019568495 0.00026008909 0.00018546823 0.00014149754 -396.62944 0 1452900 -396.62944 -396.62944 -2.7806891e-09 1.3202153e-07 4.226435e-07 -5.630071e-07 -396.62944 0 1453000 -396.62944 -396.62944 4.3109822e-10 -3.5806069e-08 -1.332532e-08 5.0424685e-08 -396.62944 0 1453100 -396.62944 -396.62944 4.3966496e-09 -6.2091489e-09 2.8713671e-08 -9.3145733e-09 -396.62944 0 1453149 -396.62944 -396.62944 3.1781373e-11 -4.3208361e-10 -4.8643813e-10 1.0138659e-09 -396.62944 0 Loop time of 0.849915 on 1 procs for 910 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 = -396.628365598 -396.629437935 -396.629437935 Force two-norm initial, final = 0.568223 1.63022e-12 Force max component initial, final = 0.465077 8.8482e-13 Final line search alpha, max atom move = 1 8.8482e-13 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72673 | 0.72673 | 0.72673 | 0.0 | 85.51 Neigh | 0.019905 | 0.019905 | 0.019905 | 0.0 | 2.34 Comm | 0.024655 | 0.024655 | 0.024655 | 0.0 | 2.90 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.10 Other | | 0.07761 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 1453149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453149 -396.55909 -396.55909 260.93557 -156.33051 235.13886 703.99837 -396.55909 0 1453200 -396.561 -396.561 0.98671567 8.21911 7.4304757 -12.689439 -396.561 0 1453300 -396.56106 -396.56106 0.074936523 -0.7304658 0.4162556 0.53901977 -396.56106 0 1453400 -396.56106 -396.56106 0.03088071 0.024254018 0.094253791 -0.025865678 -396.56106 0 1453500 -396.56106 -396.56106 0.080388991 -0.12669569 0.16899146 0.19887121 -396.56106 0 1453600 -396.56106 -396.56106 0.0053747618 0.00075108183 0.0086670481 0.0067061555 -396.56106 0 1453700 -396.56106 -396.56106 5.5254996e-06 8.0243205e-06 1.5916048e-05 -7.3638702e-06 -396.56106 0 1453800 -396.56106 -396.56106 1.1159526e-07 2.3780577e-07 3.1095852e-07 -2.139785e-07 -396.56106 0 1453849 -396.56106 -396.56106 -4.332614e-09 -4.0659962e-09 -6.6537658e-09 -2.2780799e-09 -396.56106 0 Loop time of 0.822301 on 1 procs for 700 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 = -396.559086034 -396.561059876 -396.561059876 Force two-norm initial, final = 0.680535 7.78163e-12 Force max component initial, final = 0.614535 5.80908e-12 Final line search alpha, max atom move = 1 5.80908e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7103 | 0.7103 | 0.7103 | 0.0 | 86.38 Neigh | 0.031953 | 0.031953 | 0.031953 | 0.0 | 3.89 Comm | 0.019936 | 0.019936 | 0.019936 | 0.0 | 2.42 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.09 Other | | 0.05928 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453849 -396.49785 -396.49785 213.36985 -178.74374 198.0185 620.83478 -396.49785 0 1453900 -396.49935 -396.49935 6.9759411 -21.935476 17.3051 25.558199 -396.49935 0 1454000 -396.4994 -396.4994 6.4109581 7.3433876 3.6871504 8.2023362 -396.4994 0 1454100 -396.4994 -396.4994 2.7383406 1.5521302 2.1106652 4.5522265 -396.4994 0 1454200 -396.4994 -396.4994 -0.39185146 -0.53829122 -0.56842907 -0.068834105 -396.4994 0 1454300 -396.4994 -396.4994 -0.0063348985 -0.079260567 0.13693424 -0.07667837 -396.4994 0 1454400 -396.4994 -396.4994 0.009624856 0.0065064135 0.012873196 0.0094949582 -396.4994 0 1454500 -396.4994 -396.4994 -0.00017827074 -0.00030968897 -0.00028356218 5.8438926e-05 -396.4994 0 1454600 -396.4994 -396.4994 -2.462832e-06 -6.3775072e-06 -4.330676e-07 -5.7792125e-07 -396.4994 0 1454691 -396.4994 -396.4994 -7.2010082e-09 -1.5536074e-09 -6.4208907e-09 -1.3628527e-08 -396.4994 0 Loop time of 1.41714 on 1 procs for 842 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.497851614 -396.499402109 -396.499402109 Force two-norm initial, final = 0.605902 1.41601e-11 Force max component initial, final = 0.542046 1.18977e-11 Final line search alpha, max atom move = 1 1.18977e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2255 | 1.2255 | 1.2255 | 0.0 | 86.48 Neigh | 0.031323 | 0.031323 | 0.031323 | 0.0 | 2.21 Comm | 0.024875 | 0.024875 | 0.024875 | 0.0 | 1.76 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.06 Other | | 0.1344 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454691 -396.44664 -396.44664 106.59581 -283.64493 149.81565 453.6167 -396.44664 0 1454700 -396.44724 -396.44724 -116.48507 -273.40132 20.972914 -97.026797 -396.44724 0 1454800 -396.44748 -396.44748 0.26359578 0.0211997 0.47897458 0.29061307 -396.44748 0 1454900 -396.44748 -396.44748 0.37673768 0.022465692 0.39561995 0.71212741 -396.44748 0 1455000 -396.44748 -396.44748 -0.1362624 -0.13384178 -0.29471993 0.019774501 -396.44748 0 1455100 -396.44748 -396.44748 -0.015371402 -0.44958737 0.23830457 0.1651686 -396.44748 0 1455200 -396.44748 -396.44748 -0.039061128 -0.064080793 -0.0014397845 -0.051662806 -396.44748 0 1455300 -396.44748 -396.44748 -0.0071760433 -0.011792333 -0.0039528808 -0.0057829165 -396.44748 0 1455400 -396.44748 -396.44748 -8.1689336e-07 -3.172634e-05 -5.0433792e-05 7.9709452e-05 -396.44748 0 1455499 -396.44748 -396.44748 -4.8057547e-08 2.0929026e-07 -4.1270583e-07 5.924293e-08 -396.44748 0 Loop time of 1.01822 on 1 procs for 808 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 = -396.446641227 -396.447484965 -396.447484965 Force two-norm initial, final = 0.495228 4.15044e-10 Force max component initial, final = 0.396115 3.604e-10 Final line search alpha, max atom move = 1 3.604e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85896 | 0.85896 | 0.85896 | 0.0 | 84.36 Neigh | 0.039726 | 0.039726 | 0.039726 | 0.0 | 3.90 Comm | 0.040017 | 0.040017 | 0.040017 | 0.0 | 3.93 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.09 Other | | 0.07845 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455499 -396.40704 -396.40704 14.232975 -316.14326 91.032319 267.80987 -396.40704 0 1455500 -396.4071 -396.4071 -30.190482 -39.772809 16.819855 -67.618492 -396.4071 0 1455600 -396.40736 -396.40736 1.1708722 -2.7059493 2.2553939 3.9631722 -396.40736 0 1455700 -396.40736 -396.40736 0.54566704 0.136392 -0.79938678 2.2999959 -396.40736 0 1455800 -396.40736 -396.40736 0.45345179 0.43894531 0.062047882 0.85936217 -396.40736 0 1455900 -396.40736 -396.40736 -0.023819131 -0.077227858 0.016435172 -0.010664706 -396.40736 0 1456000 -396.40736 -396.40736 -0.024675926 -0.0159807 -0.031558899 -0.026488179 -396.40736 0 1456100 -396.40736 -396.40736 -0.0091715054 -0.010643624 -0.0099317421 -0.0069391499 -396.40736 0 1456200 -396.40736 -396.40736 -0.0031950355 -0.0033212366 -0.0031653033 -0.0030985666 -396.40736 0 1456300 -396.40736 -396.40736 3.0182943e-08 1.2139632e-07 1.8041828e-08 -4.8889322e-08 -396.40736 0 1456400 -396.40736 -396.40736 1.5426581e-08 3.459156e-08 -5.0570106e-09 1.6745193e-08 -396.40736 0 1456438 -396.40736 -396.40736 4.0236911e-09 -2.877475e-09 6.4287099e-09 8.5198385e-09 -396.40736 0 Loop time of 1.24607 on 1 procs for 939 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 = -396.407041554 -396.407364779 -396.407364779 Force two-norm initial, final = 0.375168 1.15722e-11 Force max component initial, final = 0.276092 7.43956e-12 Final line search alpha, max atom move = 1 7.43956e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0977 | 1.0977 | 1.0977 | 0.0 | 88.09 Neigh | 0.01776 | 0.01776 | 0.01776 | 0.0 | 1.43 Comm | 0.027011 | 0.027011 | 0.027011 | 0.0 | 2.17 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.08 Other | | 0.1024 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1456438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456438 -396.38233 -396.38233 -29.521754 -211.68142 28.291328 94.824834 -396.38233 0 1456500 -396.38239 -396.38239 -2.9777582 -2.8675651 1.7737054 -7.8394148 -396.38239 0 1456600 -396.38239 -396.38239 -2.5080928 -2.7841539 -0.9671177 -3.7730068 -396.38239 0 1456700 -396.38239 -396.38239 -1.4719168 -1.9737034 -2.0285203 -0.4135267 -396.38239 0 1456800 -396.38239 -396.38239 0.50800129 0.51082154 0.55049691 0.46268543 -396.38239 0 1456900 -396.38239 -396.38239 0.019957662 -0.4921094 -0.080365219 0.6323476 -396.38239 0 1457000 -396.38239 -396.38239 -0.15119808 -0.0075101648 -0.19445378 -0.25163031 -396.38239 0 1457090 -396.38239 -396.38239 7.459444e-05 0.014579455 0.0078471647 -0.022202836 -396.38239 0 Loop time of 1.33226 on 1 procs for 652 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.382326871 -396.38239203 -396.38239203 Force two-norm initial, final = 0.205655 4.79572e-05 Force max component initial, final = 0.184868 1.93889e-05 Final line search alpha, max atom move = 1 1.93889e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2299 | 1.2299 | 1.2299 | 0.0 | 92.32 Neigh | 0.0056136 | 0.0056136 | 0.0056136 | 0.0 | 0.42 Comm | 0.018962 | 0.018962 | 0.018962 | 0.0 | 1.42 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.05 Other | | 0.07697 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1457090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457090 -396.37536 -396.37536 -49.225856 -50.639326 -34.340557 -62.697686 -396.37536 0 1457100 -396.37537 -396.37537 -16.080972 -19.030642 -18.262751 -10.949525 -396.37537 0 1457200 -396.37538 -396.37538 -2.4471239 -2.8456328 -1.3563338 -3.139405 -396.37538 0 1457300 -396.37538 -396.37538 0.69131307 0.11668187 0.68082121 1.2764361 -396.37538 0 1457400 -396.37538 -396.37538 0.51788638 0.873252 0.41485632 0.26555082 -396.37538 0 1457500 -396.37538 -396.37538 0.0028800108 -0.020404832 -0.14208899 0.17113385 -396.37538 0 1457600 -396.37538 -396.37538 0.022937905 0.041094298 0.014734505 0.012984911 -396.37538 0 1457700 -396.37538 -396.37538 -0.00016937631 -5.7258686e-05 -0.00020530261 -0.00024556763 -396.37538 0 1457800 -396.37538 -396.37538 -4.5665391e-07 -4.6013629e-07 -3.2566999e-07 -5.8415543e-07 -396.37538 0 1457900 -396.37538 -396.37538 3.2993191e-08 -1.0972241e-07 1.463863e-07 6.2315677e-08 -396.37538 0 1457977 -396.37538 -396.37538 2.761076e-09 4.8408348e-09 -1.6389366e-09 5.0813298e-09 -396.37538 0 Loop time of 0.937446 on 1 procs for 887 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.375355109 -396.375377294 -396.375377294 Force two-norm initial, final = 0.0777961 6.98964e-12 Force max component initial, final = 0.0547549 4.43752e-12 Final line search alpha, max atom move = 1 4.43752e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83193 | 0.83193 | 0.83193 | 0.0 | 88.74 Neigh | 0.0047171 | 0.0047171 | 0.0047171 | 0.0 | 0.50 Comm | 0.023163 | 0.023163 | 0.023163 | 0.0 | 2.47 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.09 Other | | 0.07658 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457977 -396.3868 -396.3868 -63.089397 108.79217 -94.055661 -204.0047 -396.3868 0 1458000 -396.38695 -396.38695 45.207422 54.759034 77.813448 3.0497835 -396.38695 0 1458100 -396.38697 -396.38697 5.2522235 8.4651407 7.4049142 -0.11338442 -396.38697 0 1458200 -396.38697 -396.38697 3.0956923 -0.42403925 2.8635949 6.8475213 -396.38697 0 1458300 -396.38697 -396.38697 1.8249158 3.399827 0.19364874 1.8812716 -396.38697 0 1458400 -396.38697 -396.38697 -0.11843516 -0.37132248 -0.0083486055 0.024365592 -396.38697 0 1458500 -396.38697 -396.38697 -0.012288742 -0.0028562373 -0.035678707 0.0016687177 -396.38697 0 1458600 -396.38697 -396.38697 -0.0002167785 -0.00058677958 -0.00026787643 0.00020432052 -396.38697 0 1458605 -396.38697 -396.38697 0.00020943416 0.00013824925 -0.00025748371 0.00074753694 -396.38697 0 Loop time of 0.898129 on 1 procs for 628 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 = -396.386797869 -396.386971976 -396.386971976 Force two-norm initial, final = 0.222001 7.97534e-07 Force max component initial, final = 0.178154 6.52837e-07 Final line search alpha, max atom move = 1 6.52837e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79072 | 0.79072 | 0.79072 | 0.0 | 88.04 Neigh | 0.010774 | 0.010774 | 0.010774 | 0.0 | 1.20 Comm | 0.032323 | 0.032323 | 0.032323 | 0.0 | 3.60 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.07 Other | | 0.06354 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1458605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458605 -396.41533 -396.41533 -98.67369 196.38848 -149.80711 -342.60245 -396.41533 0 1458700 -396.41586 -396.41586 -10.087609 -8.288225 -13.663467 -8.3111336 -396.41586 0 1458800 -396.41586 -396.41586 -0.14129782 0.83221912 -0.90160084 -0.35451173 -396.41586 0 1458900 -396.41586 -396.41586 -0.44540081 -0.037882761 -0.92253673 -0.37578294 -396.41586 0 1459000 -396.41586 -396.41586 0.017567542 -0.36761303 0.20831294 0.21200271 -396.41586 0 1459100 -396.41586 -396.41586 0.0041234839 0.0075488665 0.0022869662 0.0025346191 -396.41586 0 1459200 -396.41586 -396.41586 0.00013944861 0.00019248871 3.0439465e-05 0.00019541765 -396.41586 0 1459300 -396.41586 -396.41586 3.5157864e-06 3.3878241e-07 4.4904033e-06 5.7181735e-06 -396.41586 0 1459385 -396.41586 -396.41586 -7.0422189e-09 -2.3701079e-08 -4.430215e-09 7.0046374e-09 -396.41586 0 Loop time of 1.23107 on 1 procs for 780 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 = -396.415329328 -396.415859539 -396.415859539 Force two-norm initial, final = 0.376248 2.68736e-11 Force max component initial, final = 0.299171 2.06917e-11 Final line search alpha, max atom move = 1 2.06917e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.069 | 1.069 | 1.069 | 0.0 | 86.83 Neigh | 0.039189 | 0.039189 | 0.039189 | 0.0 | 3.18 Comm | 0.040429 | 0.040429 | 0.040429 | 0.0 | 3.28 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.07 Other | | 0.08149 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1459385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459385 -396.4595 -396.4595 -179.02059 151.67351 -199.98364 -488.75162 -396.4595 0 1459400 -396.4604 -396.4604 19.170208 -34.731583 70.202223 22.039983 -396.4604 0 1459500 -396.46064 -396.46064 -2.7453035 -13.764496 0.05284202 5.475743 -396.46064 0 1459600 -396.46064 -396.46064 -1.0831644 -1.1912022 1.2906457 -3.3489367 -396.46064 0 1459700 -396.46064 -396.46064 -0.37725392 -0.00038426676 -0.21089668 -0.92048081 -396.46064 0 1459800 -396.46064 -396.46064 0.058013605 0.3336181 -0.20853696 0.048959673 -396.46064 0 1459900 -396.46064 -396.46064 0.015094101 0.01793105 0.015160431 0.012190823 -396.46064 0 1459929 -396.46064 -396.46064 -0.0024919762 -0.0024761772 -0.0045261703 -0.00047358102 -396.46064 0 Loop time of 0.858336 on 1 procs for 544 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 = -396.459495955 -396.460644179 -396.460644179 Force two-norm initial, final = 0.492506 4.54008e-06 Force max component initial, final = 0.42675 3.95148e-06 Final line search alpha, max atom move = 1 3.95148e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74716 | 0.74716 | 0.74716 | 0.0 | 87.05 Neigh | 0.033129 | 0.033129 | 0.033129 | 0.0 | 3.86 Comm | 0.019078 | 0.019078 | 0.019078 | 0.0 | 2.22 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.07 Other | | 0.05822 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459929 -396.5178 -396.5178 -228.32766 140.82499 -239.69511 -586.11286 -396.5178 0 1460000 -396.51952 -396.51952 9.3815955 9.5086144 15.583369 3.052803 -396.51952 0 1460100 -396.51953 -396.51953 1.855326 1.3693548 0.78253132 3.4140919 -396.51953 0 1460200 -396.51953 -396.51953 -0.37684152 -1.557945 -1.1189123 1.5463327 -396.51953 0 1460300 -396.51953 -396.51953 0.076488336 -0.024451603 0.03187799 0.22203862 -396.51953 0 1460400 -396.51953 -396.51953 0.021460479 0.022610233 0.025790448 0.015980755 -396.51953 0 1460500 -396.51953 -396.51953 3.8038512e-05 6.0071467e-06 6.3064995e-06 0.00010180189 -396.51953 0 1460600 -396.51953 -396.51953 9.6388637e-08 7.9189682e-07 3.7715413e-07 -8.7988504e-07 -396.51953 0 1460700 -396.51953 -396.51953 2.1341859e-07 3.8756745e-07 1.5790579e-07 9.4782513e-08 -396.51953 0 1460795 -396.51953 -396.51953 1.187121e-08 2.1794614e-08 6.3511864e-09 7.4678295e-09 -396.51953 0 Loop time of 1.16981 on 1 procs for 866 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 = -396.517798143 -396.519528978 -396.519528978 Force two-norm initial, final = 0.583003 2.26328e-11 Force max component initial, final = 0.511669 1.90196e-11 Final line search alpha, max atom move = 1 1.90196e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97889 | 0.97889 | 0.97889 | 0.0 | 83.68 Neigh | 0.030013 | 0.030013 | 0.030013 | 0.0 | 2.57 Comm | 0.050101 | 0.050101 | 0.050101 | 0.0 | 4.28 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.09 Other | | 0.1096 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460795 -396.58563 -396.58563 -210.64258 203.55623 -277.05652 -558.42745 -396.58563 0 1460800 -396.58649 -396.58649 -38.690775 100.59011 422.23894 -638.90138 -396.58649 0 1460900 -396.5872 -396.5872 -0.10036864 -0.28490367 0.21634815 -0.23255038 -396.5872 0 1461000 -396.5872 -396.5872 0.42944895 1.3664868 -0.30090293 0.22276294 -396.5872 0 1461100 -396.5872 -396.5872 0.24651927 1.2165668 -0.57667435 0.099665389 -396.5872 0 1461200 -396.5872 -396.5872 0.23296701 -0.33863865 0.24773451 0.78980516 -396.5872 0 1461300 -396.5872 -396.5872 -0.002458659 -0.0099613412 0.016595141 -0.014009777 -396.5872 0 1461400 -396.5872 -396.5872 -1.2275831e-06 5.3762476e-05 -0.00017208939 0.00011464416 -396.5872 0 1461500 -396.5872 -396.5872 3.6056717e-08 1.5761059e-08 8.583465e-08 6.5744422e-09 -396.5872 0 1461600 -396.5872 -396.5872 -1.8715181e-07 -7.0877669e-08 -5.5130301e-08 -4.3544747e-07 -396.5872 0 1461672 -396.5872 -396.5872 1.7500145e-09 4.6914168e-09 1.3417905e-09 -7.8316373e-10 -396.5872 0 Loop time of 1.50287 on 1 procs for 877 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.585626107 -396.587200481 -396.587200481 Force two-norm initial, final = 0.588403 6.02453e-12 Force max component initial, final = 0.487391 4.09301e-12 Final line search alpha, max atom move = 1 4.09301e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2638 | 1.2638 | 1.2638 | 0.0 | 84.09 Neigh | 0.035017 | 0.035017 | 0.035017 | 0.0 | 2.33 Comm | 0.088625 | 0.088625 | 0.088625 | 0.0 | 5.90 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.07 Other | | 0.1142 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461672 -396.65081 -396.65081 -46.391164 400.32122 -295.88935 -243.60535 -396.65081 0 1461700 -396.65117 -396.65117 14.802383 19.617223 12.649794 12.140133 -396.65117 0 1461800 -396.65119 -396.65119 -1.0507061 2.2517699 -3.6746139 -1.7292741 -396.65119 0 1461900 -396.65119 -396.65119 0.84323541 0.75855088 0.40197736 1.369178 -396.65119 0 1462000 -396.65119 -396.65119 0.41754758 0.063558046 0.45615144 0.73293327 -396.65119 0 1462100 -396.65119 -396.65119 0.05318027 0.033716999 0.059681832 0.066141979 -396.65119 0 1462200 -396.65119 -396.65119 0.0065833442 0.011248838 -0.0060075864 0.014508781 -396.65119 0 1462300 -396.65119 -396.65119 1.9304641e-05 8.5054789e-05 -3.9841575e-05 1.2700709e-05 -396.65119 0 1462400 -396.65119 -396.65119 4.7850133e-07 4.161312e-06 -3.0924429e-06 3.6663486e-07 -396.65119 0 1462500 -396.65119 -396.65119 -1.8550719e-08 -1.4189148e-08 -6.9361386e-09 -3.452687e-08 -396.65119 0 1462512 -396.65119 -396.65119 -2.23138e-09 -1.6912805e-09 -2.0195775e-09 -2.9832822e-09 -396.65119 0 Loop time of 1.07581 on 1 procs for 840 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.650811654 -396.651191688 -396.651191688 Force two-norm initial, final = 0.487424 4.46057e-12 Force max component initial, final = 0.34933 2.60351e-12 Final line search alpha, max atom move = 1 2.60351e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93617 | 0.93617 | 0.93617 | 0.0 | 87.02 Neigh | 0.014453 | 0.014453 | 0.014453 | 0.0 | 1.34 Comm | 0.028101 | 0.028101 | 0.028101 | 0.0 | 2.61 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.10 Other | | 0.09586 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1462512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462512 -396.69829 -396.69829 97.625348 550.74166 -274.72259 16.856968 -396.69829 0 1462600 -396.69843 -396.69843 0.46237876 0.71425028 1.0253339 -0.35244786 -396.69843 0 1462700 -396.69843 -396.69843 0.13600125 -0.014947271 0.23479228 0.18815874 -396.69843 0 1462800 -396.69843 -396.69843 0.50245901 0.27930362 0.52907973 0.69899366 -396.69843 0 1462900 -396.69843 -396.69843 0.3524372 0.40005257 0.33346921 0.3237898 -396.69843 0 1463000 -396.69843 -396.69843 -0.0011698194 5.9090768e-05 -0.0025174447 -0.0010511043 -396.69843 0 1463100 -396.69843 -396.69843 -1.1996017e-05 -1.2108238e-05 -1.1343547e-05 -1.2536266e-05 -396.69843 0 1463200 -396.69843 -396.69843 -2.2843045e-07 -3.0302741e-07 -6.627486e-07 2.8048465e-07 -396.69843 0 1463300 -396.69843 -396.69843 -2.8126149e-09 -5.4245632e-09 4.2503049e-10 -3.438312e-09 -396.69843 0 1463342 -396.69843 -396.69843 8.6931752e-10 7.2581788e-09 4.9302821e-10 -5.1432544e-09 -396.69843 0 Loop time of 1.42688 on 1 procs for 830 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 = -396.698287093 -396.69843128 -396.69843128 Force two-norm initial, final = 0.537568 8.29581e-12 Force max component initial, final = 0.48057 6.33147e-12 Final line search alpha, max atom move = 1 6.33147e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2183 | 1.2183 | 1.2183 | 0.0 | 85.38 Neigh | 0.010259 | 0.010259 | 0.010259 | 0.0 | 0.72 Comm | 0.061923 | 0.061923 | 0.061923 | 0.0 | 4.34 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.07 Other | | 0.1352 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1463342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463342 -396.72389 -396.72389 156.61268 581.49774 -243.76674 132.10704 -396.72389 0 1463400 -396.72412 -396.72412 -5.8161691 -11.377474 -6.3797368 0.30870305 -396.72412 0 1463500 -396.72413 -396.72413 -2.4676987 -2.8862679 -1.9903107 -2.5265175 -396.72413 0 1463600 -396.72413 -396.72413 1.153364 1.7778993 0.74337113 0.93882173 -396.72413 0 1463700 -396.72413 -396.72413 -0.3352604 -0.76289341 -0.05605191 -0.18683589 -396.72413 0 1463772 -396.72413 -396.72413 -0.0034635806 -0.015720993 -0.011827295 0.017157546 -396.72413 0 Loop time of 0.946795 on 1 procs for 430 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 = -396.723894398 -396.724126342 -396.724126342 Force two-norm initial, final = 0.563466 3.07633e-05 Force max component initial, final = 0.507442 1.49738e-05 Final line search alpha, max atom move = 1 1.49738e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80126 | 0.80126 | 0.80126 | 0.0 | 84.63 Neigh | 0.012162 | 0.012162 | 0.012162 | 0.0 | 1.28 Comm | 0.031174 | 0.031174 | 0.031174 | 0.0 | 3.29 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.05 Other | | 0.1016 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1463772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463772 -396.72792 -396.72792 157.79388 529.33094 -242.34305 186.39375 -396.72792 0 1463800 -396.72819 -396.72819 23.281518 17.849227 26.888418 25.106911 -396.72819 0 1463900 -396.7282 -396.7282 3.4777573 1.8270714 7.8212645 0.78493603 -396.7282 0 1464000 -396.7282 -396.7282 3.0452665 0.43994513 6.2698056 2.4260487 -396.7282 0 1464100 -396.72821 -396.72821 1.7097563 -0.060186754 2.9539051 2.2355505 -396.72821 0 1464200 -396.72821 -396.72821 0.31123752 0.35736567 0.38588299 0.1904639 -396.72821 0 1464300 -396.72821 -396.72821 -0.12787645 -0.13560787 -0.086996234 -0.16102524 -396.72821 0 1464400 -396.72821 -396.72821 -0.0017808787 0.022394416 -0.096650167 0.068913115 -396.72821 0 1464500 -396.72821 -396.72821 0.0046573387 0.0049901118 0.0049652897 0.0040166147 -396.72821 0 1464600 -396.72821 -396.72821 -1.682866e-07 3.5437778e-07 -9.7245132e-07 1.1321373e-07 -396.72821 0 1464700 -396.72821 -396.72821 1.3997492e-08 2.9733673e-08 9.279247e-09 2.9795545e-09 -396.72821 0 1464715 -396.72821 -396.72821 6.6669023e-10 2.6185445e-09 7.4996126e-10 -1.3684351e-09 -396.72821 0 Loop time of 1.54586 on 1 procs for 943 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.727921852 -396.728208969 -396.728208969 Force two-norm initial, final = 0.535262 3.43962e-12 Force max component initial, final = 0.461974 2.2849e-12 Final line search alpha, max atom move = 1 2.2849e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3623 | 1.3623 | 1.3623 | 0.0 | 88.13 Neigh | 0.024933 | 0.024933 | 0.024933 | 0.0 | 1.61 Comm | 0.039094 | 0.039094 | 0.039094 | 0.0 | 2.53 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.06 Other | | 0.1183 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1464715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464715 -396.71072 -396.71072 125.55065 407.46117 -269.49022 238.681 -396.71072 0 1464800 -396.71108 -396.71108 -1.8511241 -4.8623573 -0.64758838 -0.04342651 -396.71108 0 1464900 -396.71108 -396.71108 0.19090497 0.14853654 -0.34142685 0.76560523 -396.71108 0 1465000 -396.71108 -396.71108 0.16614384 -0.50252036 0.01413547 0.9868164 -396.71108 0 1465100 -396.71108 -396.71108 0.067205354 0.054905899 0.082685265 0.064024899 -396.71108 0 1465200 -396.71108 -396.71108 3.2734987e-05 0.00016504525 -1.7658003e-05 -4.9182283e-05 -396.71108 0 1465300 -396.71108 -396.71108 4.7495529e-06 3.1247431e-05 -8.6849246e-06 -8.3138473e-06 -396.71108 0 1465400 -396.71108 -396.71108 1.5956254e-07 6.4724086e-07 -6.8053092e-08 -1.0050014e-07 -396.71108 0 1465495 -396.71108 -396.71108 4.7393905e-10 9.6374213e-09 2.4231231e-09 -1.0638727e-08 -396.71108 0 Loop time of 1.45617 on 1 procs for 780 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.710719511 -396.711078013 -396.711078013 Force two-norm initial, final = 0.477253 1.9599e-11 Force max component initial, final = 0.355659 9.28611e-12 Final line search alpha, max atom move = 1 9.28611e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1821 | 1.1821 | 1.1821 | 0.0 | 81.18 Neigh | 0.043453 | 0.043453 | 0.043453 | 0.0 | 2.98 Comm | 0.068173 | 0.068173 | 0.068173 | 0.0 | 4.68 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.06 Other | | 0.1613 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1465495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465495 -396.67183 -396.67183 100.23162 264.8263 -275.62832 311.49688 -396.67183 0 1465500 -396.67214 -396.67214 -189.72511 -170.72483 -197.01999 -201.4305 -396.67214 0 1465600 -396.67232 -396.67232 7.8760043 -1.024439 14.505075 10.147377 -396.67232 0 1465700 -396.67232 -396.67232 -1.0430902 -1.6965675 -0.53935378 -0.89334931 -396.67232 0 1465800 -396.67232 -396.67232 -0.011756423 0.013638558 -0.018821643 -0.030086184 -396.67232 0 1465900 -396.67232 -396.67232 1.9060161e-06 3.3476587e-05 -2.1598064e-05 -6.1604745e-06 -396.67232 0 1466000 -396.67232 -396.67232 -2.8337862e-07 -8.0456638e-07 -4.8065592e-07 4.3508644e-07 -396.67232 0 1466030 -396.67232 -396.67232 2.4891605e-08 -7.6721036e-08 1.2728482e-08 1.3866737e-07 -396.67232 0 Loop time of 0.864584 on 1 procs for 535 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 = -396.671827609 -396.672324312 -396.672324312 Force two-norm initial, final = 0.435255 1.39709e-10 Force max component initial, final = 0.271927 1.21043e-10 Final line search alpha, max atom move = 1 1.21043e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71035 | 0.71035 | 0.71035 | 0.0 | 82.16 Neigh | 0.028759 | 0.028759 | 0.028759 | 0.0 | 3.33 Comm | 0.027602 | 0.027602 | 0.027602 | 0.0 | 3.19 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.07 Other | | 0.09708 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466030 -396.61069 -396.61069 82.374914 121.69112 -249.74383 375.17746 -396.61069 0 1466100 -396.61129 -396.61129 8.0248209 4.6081017 17.296385 2.169976 -396.61129 0 1466200 -396.61129 -396.61129 -1.5127673 -1.1643383 -2.3582638 -1.0156999 -396.61129 0 1466300 -396.61129 -396.61129 0.51031982 0.47664501 0.36716972 0.68714471 -396.61129 0 1466400 -396.61129 -396.61129 -0.0012668142 0.00015436561 -0.0018871098 -0.0020676984 -396.61129 0 1466500 -396.61129 -396.61129 0.00054203783 -5.9855583e-05 0.0010129371 0.00067303193 -396.61129 0 1466600 -396.61129 -396.61129 6.390148e-07 1.3822399e-06 -1.8762286e-07 7.2242732e-07 -396.61129 0 Loop time of 1.22848 on 1 procs for 570 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.610690653 -396.611294433 -396.611294433 Force two-norm initial, final = 0.414815 1.38367e-09 Force max component initial, final = 0.327554 1.20682e-09 Final line search alpha, max atom move = 1 1.20682e-09 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0652 | 1.0652 | 1.0652 | 0.0 | 86.71 Neigh | 0.03041 | 0.03041 | 0.03041 | 0.0 | 2.48 Comm | 0.049025 | 0.049025 | 0.049025 | 0.0 | 3.99 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.05 Other | | 0.08312 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1466600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466600 -396.52685 -396.52685 56.078416 -33.69256 -210.38585 412.31366 -396.52685 0 1466700 -396.52751 -396.52751 -2.7548381 -3.5684725 -2.7527643 -1.9432775 -396.52751 0 1466800 -396.52751 -396.52751 -0.0031135681 -0.0019256227 -0.078553698 0.071138617 -396.52751 0 1466900 -396.52751 -396.52751 -0.079575055 -0.1146437 -0.10214116 -0.021940303 -396.52751 0 1467000 -396.52751 -396.52751 -1.2890996e-06 1.8211224e-05 2.0678423e-05 -4.2756946e-05 -396.52751 0 1467095 -396.52751 -396.52751 8.1142927e-09 6.93533e-09 3.9583467e-09 1.3449201e-08 -396.52751 0 Loop time of 0.999052 on 1 procs for 495 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.52684564 -396.527510347 -396.527510347 Force two-norm initial, final = 0.414331 1.75533e-11 Force max component initial, final = 0.360007 1.17411e-11 Final line search alpha, max atom move = 1 1.17411e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86896 | 0.86896 | 0.86896 | 0.0 | 86.98 Neigh | 0.029105 | 0.029105 | 0.029105 | 0.0 | 2.91 Comm | 0.030307 | 0.030307 | 0.030307 | 0.0 | 3.03 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.05 Other | | 0.07009 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1467095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467095 -396.42115 -396.42115 47.863064 -174.47802 -161.83549 479.9027 -396.42115 0 1467100 -396.42183 -396.42183 2.6385533 33.949117 -79.497216 53.463758 -396.42183 0 1467200 -396.42213 -396.42213 -1.0791879 -1.1175291 -1.4108766 -0.70915784 -396.42213 0 1467300 -396.42214 -396.42214 -1.4705258 -3.8853968 -0.74485279 0.21867233 -396.42214 0 1467400 -396.42214 -396.42214 -0.79181226 -1.115865 -0.75326945 -0.50630231 -396.42214 0 1467500 -396.42214 -396.42214 0.074294149 0.20777128 -0.28770289 0.30281405 -396.42214 0 1467600 -396.42214 -396.42214 -0.0050273535 -0.044472488 0.0094286245 0.019961803 -396.42214 0 1467700 -396.42214 -396.42214 -0.011546241 -0.012481403 -0.012804876 -0.0093524451 -396.42214 0 1467800 -396.42214 -396.42214 -4.1149769e-05 -0.00029082688 8.0183758e-05 8.7193815e-05 -396.42214 0 1467900 -396.42214 -396.42214 1.7490119e-07 2.0033196e-06 1.7558237e-06 -3.2344398e-06 -396.42214 0 1467905 -396.42214 -396.42214 -7.9341043e-07 -1.2710378e-06 -1.51681e-06 4.0761653e-07 -396.42214 0 Loop time of 1.25426 on 1 procs for 810 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 = -396.421150097 -396.422135559 -396.422135559 Force two-norm initial, final = 0.480374 1.83478e-09 Force max component initial, final = 0.419048 1.32463e-09 Final line search alpha, max atom move = 1 1.32463e-09 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0919 | 1.0919 | 1.0919 | 0.0 | 87.05 Neigh | 0.014436 | 0.014436 | 0.014436 | 0.0 | 1.15 Comm | 0.023776 | 0.023776 | 0.023776 | 0.0 | 1.90 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.07 Other | | 0.1232 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1467905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467905 -396.29859 -396.29859 83.971307 -273.51583 -107.14662 632.57637 -396.29859 0 1468000 -396.30074 -396.30074 3.8347627 4.6795448 4.6907847 2.1339586 -396.30074 0 1468100 -396.30075 -396.30075 3.3941233 -0.12556693 3.2914098 7.0165271 -396.30075 0 1468200 -396.30075 -396.30075 0.6715453 0.74241806 -0.54474751 1.8169654 -396.30075 0 1468300 -396.30075 -396.30075 -0.0032653045 -0.14424515 0.078955553 0.055493687 -396.30075 0 1468400 -396.30075 -396.30075 -0.0033802361 0.0038304201 -0.018342787 0.0043716584 -396.30075 0 1468500 -396.30075 -396.30075 -0.00013152574 0.0053723707 -0.00036342038 -0.0054035275 -396.30075 0 1468600 -396.30075 -396.30075 -0.0021764774 -0.0020070057 -0.0029081319 -0.0016142945 -396.30075 0 1468700 -396.30075 -396.30075 -1.8403693e-07 1.138726e-06 -1.7298995e-06 3.9062771e-08 -396.30075 0 1468800 -396.30075 -396.30075 3.32775e-10 8.4269848e-10 8.1397355e-10 -6.5834704e-10 -396.30075 0 1468827 -396.30075 -396.30075 -1.8624874e-10 5.5827722e-10 1.7818596e-09 -2.8988831e-09 -396.30075 0 Loop time of 1.48269 on 1 procs for 922 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.298593733 -396.300751348 -396.300751348 Force two-norm initial, final = 0.630124 3.37445e-12 Force max component initial, final = 0.552394 2.53087e-12 Final line search alpha, max atom move = 1 2.53087e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2646 | 1.2646 | 1.2646 | 0.0 | 85.29 Neigh | 0.040813 | 0.040813 | 0.040813 | 0.0 | 2.75 Comm | 0.028136 | 0.028136 | 0.028136 | 0.0 | 1.90 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.07 Other | | 0.1479 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 1468827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468827 -396.16934 -396.16934 104.4359 -356.80753 -67.603321 737.71855 -396.16934 0 1468900 -396.17264 -396.17264 0.53531646 14.105664 9.6533569 -22.153071 -396.17264 0 1469000 -396.17268 -396.17268 -0.20076728 0.31651153 -0.081098205 -0.83771517 -396.17268 0 1469100 -396.17268 -396.17268 -0.0027540959 -0.029845893 -0.02535552 0.046939125 -396.17268 0 1469200 -396.17268 -396.17268 0.00053419057 -0.0030670838 0.0040478785 0.00062177703 -396.17268 0 1469300 -396.17268 -396.17268 -1.3419163e-07 -1.0663193e-07 -1.1386994e-07 -1.82073e-07 -396.17268 0 1469357 -396.17268 -396.17268 -1.016261e-08 -1.5598718e-08 -1.3458814e-09 -1.3543231e-08 -396.17268 0 Loop time of 0.694018 on 1 procs for 530 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.169335331 -396.172684586 -396.172684586 Force two-norm initial, final = 0.745983 1.86653e-11 Force max component initial, final = 0.644286 1.36293e-11 Final line search alpha, max atom move = 1 1.36293e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54987 | 0.54987 | 0.54987 | 0.0 | 79.23 Neigh | 0.051817 | 0.051817 | 0.051817 | 0.0 | 7.47 Comm | 0.016283 | 0.016283 | 0.016283 | 0.0 | 2.35 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.08 Other | | 0.07541 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469357 -396.0408 -396.0408 86.290775 -390.41764 -31.613699 680.90367 -396.0408 0 1469400 -396.04386 -396.04386 -34.039067 -38.238448 -86.200608 22.321855 -396.04386 0 1469500 -396.04393 -396.04393 -0.19061434 -2.150489 3.7708345 -2.1921885 -396.04393 0 1469600 -396.04393 -396.04393 -0.076970006 0.49366101 -0.42512034 -0.2994507 -396.04393 0 1469700 -396.04393 -396.04393 -0.24358503 -0.18987189 -0.33204805 -0.20883514 -396.04393 0 1469800 -396.04393 -396.04393 0.00030507822 0.00096619777 -0.00043922537 0.00038826225 -396.04393 0 1469900 -396.04393 -396.04393 1.1220039e-07 -1.8301043e-06 -8.816316e-07 3.0483371e-06 -396.04393 0 1470000 -396.04393 -396.04393 -6.3684306e-09 -1.4839677e-08 2.8311832e-09 -7.0967979e-09 -396.04393 0 1470080 -396.04393 -396.04393 2.9080445e-09 -1.6774515e-09 4.0698995e-09 6.3316854e-09 -396.04393 0 Loop time of 0.934898 on 1 procs for 723 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.040799946 -396.043932332 -396.043932332 Force two-norm initial, final = 0.713661 7.40482e-12 Force max component initial, final = 0.594765 5.52954e-12 Final line search alpha, max atom move = 1 5.52954e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83298 | 0.83298 | 0.83298 | 0.0 | 89.10 Neigh | 0.018919 | 0.018919 | 0.018919 | 0.0 | 2.02 Comm | 0.020035 | 0.020035 | 0.020035 | 0.0 | 2.14 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.07 Other | | 0.06215 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470080 -395.91704 -395.91704 101.63135 -342.09781 18.164132 628.82773 -395.91704 0 1470100 -395.9197 -395.9197 -67.226985 -53.817074 -130.82646 -17.037422 -395.9197 0 1470200 -395.9199 -395.9199 1.8786328 3.2312824 -0.58456809 2.989184 -395.9199 0 1470300 -395.9199 -395.9199 -0.79405447 -1.2664547 -0.13006002 -0.98564874 -395.9199 0 1470400 -395.9199 -395.9199 -0.2304861 -0.21595024 -0.44995028 -0.025557784 -395.9199 0 1470500 -395.9199 -395.9199 -0.016112639 -0.015396596 -0.016129817 -0.016811505 -395.9199 0 1470600 -395.9199 -395.9199 -0.0029412978 -0.0018846975 -0.0039288298 -0.0030103661 -395.9199 0 1470700 -395.9199 -395.9199 -2.4500144e-07 -1.3873864e-06 3.9790445e-07 2.5447761e-07 -395.9199 0 1470780 -395.9199 -395.9199 -1.0611381e-07 -1.2454055e-07 -1.0581278e-07 -8.7988095e-08 -395.9199 0 Loop time of 0.847284 on 1 procs for 700 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.91704218 -395.919896342 -395.919896342 Force two-norm initial, final = 0.65268 2.75485e-10 Force max component initial, final = 0.549366 1.08851e-10 Final line search alpha, max atom move = 1 1.08851e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68204 | 0.68204 | 0.68204 | 0.0 | 80.50 Neigh | 0.047127 | 0.047127 | 0.047127 | 0.0 | 5.56 Comm | 0.036632 | 0.036632 | 0.036632 | 0.0 | 4.32 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.09 Other | | 0.08061 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470780 -395.80451 -395.80451 133.00247 -259.20418 67.777196 590.4344 -395.80451 0 1470800 -395.80679 -395.80679 -83.34703 -134.68103 -221.58378 106.22372 -395.80679 0 1470900 -395.80708 -395.80708 0.76705861 -0.82616072 5.9485072 -2.8211707 -395.80708 0 1471000 -395.80708 -395.80708 0.14390177 0.061608309 0.11880137 0.25129564 -395.80708 0 1471100 -395.80708 -395.80708 0.30444343 -0.039462043 0.42367888 0.52911345 -395.80708 0 1471200 -395.80708 -395.80708 -0.011897757 -0.010302707 0.0042950934 -0.029685658 -395.80708 0 1471300 -395.80708 -395.80708 -3.450467e-05 8.87596e-05 0.00013320402 -0.00032547763 -395.80708 0 1471400 -395.80708 -395.80708 -9.559138e-05 -0.00014497803 -0.00012024768 -2.1548436e-05 -395.80708 0 1471500 -395.80708 -395.80708 1.1126351e-07 -1.665025e-06 1.0843913e-06 9.1442423e-07 -395.80708 0 1471600 -395.80708 -395.80708 -3.5477871e-09 -3.1168381e-09 -3.4232425e-09 -4.1032809e-09 -395.80708 0 1471663 -395.80708 -395.80708 -2.071764e-09 -4.2606865e-09 -3.3922057e-11 -1.9206836e-09 -395.80708 0 Loop time of 1.36974 on 1 procs for 883 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 = -395.804511836 -395.807082138 -395.807082138 Force two-norm initial, final = 0.592296 5.12501e-12 Force max component initial, final = 0.515921 3.72455e-12 Final line search alpha, max atom move = 1 3.72455e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2215 | 1.2215 | 1.2215 | 0.0 | 89.17 Neigh | 0.023446 | 0.023446 | 0.023446 | 0.0 | 1.71 Comm | 0.026561 | 0.026561 | 0.026561 | 0.0 | 1.94 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.07 Other | | 0.09711 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471663 -395.70928 -395.70928 153.38938 -195.6937 108.05191 547.80992 -395.70928 0 1471700 -395.71127 -395.71127 -34.313749 -100.62798 31.433548 -33.746815 -395.71127 0 1471800 -395.71142 -395.71142 -9.5941229 -2.5049067 -14.681012 -11.59645 -395.71142 0 1471900 -395.71143 -395.71143 0.25740016 0.2680891 0.50556936 -0.0014579748 -395.71143 0 1472000 -395.71143 -395.71143 -0.41598735 -0.92943361 -0.58578177 0.26725332 -395.71143 0 1472100 -395.71143 -395.71143 -0.029280228 -0.030518909 -0.0084570466 -0.048864728 -395.71143 0 1472187 -395.71143 -395.71143 0.0013332572 0.003511979 -0.00010198612 0.00058977868 -395.71143 0 Loop time of 1.23399 on 1 procs for 524 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 = -395.709278695 -395.711434616 -395.711434616 Force two-norm initial, final = 0.539043 3.2528e-06 Force max component initial, final = 0.478785 3.0707e-06 Final line search alpha, max atom move = 1 3.0707e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0034 | 1.0034 | 1.0034 | 0.0 | 81.32 Neigh | 0.11638 | 0.11638 | 0.11638 | 0.0 | 9.43 Comm | 0.019032 | 0.019032 | 0.019032 | 0.0 | 1.54 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.05 Other | | 0.09447 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472187 -395.63492 -395.63492 122.88338 -231.25721 131.20301 468.70435 -395.63492 0 1472200 -395.63608 -395.63608 27.656115 -5.3303981 3.6667914 84.631953 -395.63608 0 1472300 -395.63638 -395.63638 4.2717065 -2.739747 8.6824812 6.8723853 -395.63638 0 1472400 -395.63639 -395.63639 4.6997076 2.3610981 1.5610638 10.176961 -395.63639 0 1472500 -395.63639 -395.63639 6.1274775 6.6474541 4.1820306 7.5529479 -395.63639 0 1472600 -395.6364 -395.6364 -0.37899413 -0.43987264 0.23739824 -0.93450799 -395.6364 0 1472700 -395.6364 -395.6364 0.0050390383 0.018311148 0.019569739 -0.022763772 -395.6364 0 1472800 -395.6364 -395.6364 0.00047322041 0.0011529106 -0.0015625168 0.0018292674 -395.6364 0 1472900 -395.6364 -395.6364 4.8550654e-06 2.9577284e-05 3.9638538e-05 -5.4650625e-05 -395.6364 0 1473000 -395.6364 -395.6364 1.6515802e-09 -5.8018412e-09 -7.6617315e-09 1.8418313e-08 -395.6364 0 1473100 -395.6364 -395.6364 -3.7401835e-08 -3.0087888e-08 -4.0147511e-08 -4.1970104e-08 -395.6364 0 1473113 -395.6364 -395.6364 -8.96691e-09 -1.1529834e-08 -6.5656775e-09 -8.8052185e-09 -395.6364 0 Loop time of 1.15504 on 1 procs for 926 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 = -395.634920543 -395.636397593 -395.636397593 Force two-norm initial, final = 0.485879 1.41448e-11 Force max component initial, final = 0.409751 1.00836e-11 Final line search alpha, max atom move = 1 1.00836e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99276 | 0.99276 | 0.99276 | 0.0 | 85.95 Neigh | 0.038498 | 0.038498 | 0.038498 | 0.0 | 3.33 Comm | 0.025562 | 0.025562 | 0.025562 | 0.0 | 2.21 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.08 Other | | 0.09713 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473113 -395.58137 -395.58137 55.240176 -317.40592 128.94982 354.17662 -395.58137 0 1473200 -395.58209 -395.58209 -9.0060262 -15.834427 -6.1313659 -5.0522859 -395.58209 0 1473300 -395.58211 -395.58211 -6.5679069 -4.9655128 -8.4100315 -6.3281765 -395.58211 0 1473400 -395.58212 -395.58212 -6.4000566 -3.0623997 -10.981524 -5.156246 -395.58212 0 1473500 -395.58214 -395.58214 13.384774 7.2023739 18.437661 14.514286 -395.58214 0 1473600 -395.58214 -395.58214 -0.44435786 -0.64942342 -1.2319807 0.54833053 -395.58214 0 1473700 -395.58214 -395.58214 -0.10883816 0.18253135 -0.2847037 -0.22434214 -395.58214 0 1473800 -395.58214 -395.58214 -0.014283742 0.0076962115 -0.00047603778 -0.050071399 -395.58214 0 1473900 -395.58214 -395.58214 -4.9279452e-06 -8.5531285e-06 -1.6595991e-06 -4.571108e-06 -395.58214 0 1474000 -395.58214 -395.58214 4.4582408e-08 3.8558327e-08 3.4713661e-08 6.0475238e-08 -395.58214 0 1474031 -395.58214 -395.58214 -4.8053315e-10 -1.0413757e-09 -2.2617612e-09 1.8615375e-09 -395.58214 0 Loop time of 1.05545 on 1 procs for 918 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 = -395.581372349 -395.582138149 -395.582138149 Force two-norm initial, final = 0.437829 4.65862e-12 Force max component initial, final = 0.309696 1.97774e-12 Final line search alpha, max atom move = 1 1.97774e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91181 | 0.91181 | 0.91181 | 0.0 | 86.39 Neigh | 0.033071 | 0.033071 | 0.033071 | 0.0 | 3.13 Comm | 0.026682 | 0.026682 | 0.026682 | 0.0 | 2.53 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.08 Other | | 0.08284 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 73 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 : 1474031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474031 -395.54903 -395.54903 35.944184 -237.85724 93.310539 252.37926 -395.54903 0 1474100 -395.54936 -395.54936 1.1469572 4.8758514 -7.1075919 5.6726121 -395.54936 0 1474200 -395.54936 -395.54936 -0.14977259 -0.19271479 -1.109733 0.85313003 -395.54936 0 1474300 -395.54937 -395.54937 -0.39765809 -0.8527604 -0.41051938 0.070305524 -395.54937 0 1474400 -395.54937 -395.54937 0.76006187 0.5654921 0.81516732 0.89952618 -395.54937 0 1474500 -395.54937 -395.54937 0.087664217 0.06126102 0.17644763 0.025283999 -395.54937 0 1474600 -395.54937 -395.54937 0.015260062 0.018308971 0.0090161352 0.01845508 -395.54937 0 1474700 -395.54937 -395.54937 0.0044792175 0.0056775979 0.0034201627 0.0043398918 -395.54937 0 1474800 -395.54937 -395.54937 2.578353e-08 -1.4996036e-06 1.7955442e-06 -2.1859001e-07 -395.54937 0 1474887 -395.54937 -395.54937 -4.3242787e-09 2.2797294e-08 -3.3617929e-09 -3.2408337e-08 -395.54937 0 Loop time of 0.950152 on 1 procs for 856 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 = -395.54903282 -395.549365096 -395.549365096 Force two-norm initial, final = 0.31734 3.6115e-11 Force max component initial, final = 0.220715 2.83402e-11 Final line search alpha, max atom move = 1 2.83402e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8389 | 0.8389 | 0.8389 | 0.0 | 88.29 Neigh | 0.013011 | 0.013011 | 0.013011 | 0.0 | 1.37 Comm | 0.023147 | 0.023147 | 0.023147 | 0.0 | 2.44 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.09 Other | | 0.07407 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1474887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474887 -395.54 -395.54 41.293203 -51.849498 33.180148 142.54896 -395.54 0 1474900 -395.54005 -395.54005 1.0076345 -3.2154088 0.8350682 5.403244 -395.54005 0 1475000 -395.54007 -395.54007 3.4067751 7.3259064 2.1175334 0.7768854 -395.54007 0 1475100 -395.54008 -395.54008 0.47254505 0.46683281 0.39664497 0.55415736 -395.54008 0 1475200 -395.54008 -395.54008 -0.019968554 -0.056389209 -0.010140478 0.0066240245 -395.54008 0 1475300 -395.54008 -395.54008 2.8649669e-05 -0.00054756022 -0.00039319132 0.0010267005 -395.54008 0 1475400 -395.54008 -395.54008 -2.2609548e-09 3.0159903e-08 3.7875182e-08 -7.4817949e-08 -395.54008 0 1475460 -395.54008 -395.54008 5.3887707e-08 7.9050508e-08 5.6333251e-08 2.6279361e-08 -395.54008 0 Loop time of 0.971336 on 1 procs for 573 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.539996629 -395.540075374 -395.540075374 Force two-norm initial, final = 0.13712 8.89967e-11 Force max component initial, final = 0.124677 6.91469e-11 Final line search alpha, max atom move = 1 6.91469e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81511 | 0.81511 | 0.81511 | 0.0 | 83.92 Neigh | 0.012038 | 0.012038 | 0.012038 | 0.0 | 1.24 Comm | 0.031872 | 0.031872 | 0.031872 | 0.0 | 3.28 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.06 Other | | 0.1116 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1475460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475460 -395.55501 -395.55501 39.307137 143.88769 -32.60739 6.641108 -395.55501 0 1475500 -395.55505 -395.55505 -3.6612973 -2.0561949 -2.542929 -6.3847681 -395.55505 0 1475600 -395.55505 -395.55505 -2.0618801 -4.0208556 0.39505318 -2.559838 -395.55505 0 1475700 -395.55505 -395.55505 -1.7299629 -1.150757 -3.2807762 -0.75835551 -395.55505 0 1475800 -395.55505 -395.55505 -0.47547617 -0.067428831 -0.28956948 -1.0694302 -395.55505 0 1475900 -395.55505 -395.55505 -0.050447602 -0.10790453 -0.091952695 0.04851442 -395.55505 0 1476000 -395.55505 -395.55505 0.00041133615 -0.0025711975 -0.0047358233 0.0085410293 -395.55505 0 1476100 -395.55505 -395.55505 -2.6627552e-06 4.2424108e-06 2.2778e-06 -1.4508476e-05 -395.55505 0 1476200 -395.55505 -395.55505 4.6393881e-08 8.2452265e-07 5.4906512e-07 -1.2344061e-06 -395.55505 0 1476278 -395.55505 -395.55505 -3.2976782e-08 8.1274749e-09 -5.4483013e-10 -1.0651299e-07 -395.55505 0 Loop time of 1.01316 on 1 procs for 818 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.555014233 -395.55505067 -395.55505067 Force two-norm initial, final = 0.130559 9.4262e-11 Force max component initial, final = 0.125856 9.31674e-11 Final line search alpha, max atom move = 1 9.31674e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.881 | 0.881 | 0.881 | 0.0 | 86.96 Neigh | 0.020881 | 0.020881 | 0.020881 | 0.0 | 2.06 Comm | 0.021464 | 0.021464 | 0.021464 | 0.0 | 2.12 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.08 Other | | 0.08885 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1476278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476278 -395.59303 -395.59303 7.5210782 270.62629 -86.857601 -161.20545 -395.59303 0 1476300 -395.59329 -395.59329 0.64444192 -5.7083695 3.965938 3.6757573 -395.59329 0 1476400 -395.59332 -395.59332 -1.701974 -1.2969293 -2.1328043 -1.6761884 -395.59332 0 1476500 -395.59332 -395.59332 -3.2047337 -2.928389 -4.2490274 -2.4367846 -395.59332 0 1476600 -395.59332 -395.59332 -0.84104332 -1.2480449 -0.82495341 -0.45013164 -395.59332 0 1476700 -395.59332 -395.59332 0.14437904 0.25853517 0.346727 -0.17212504 -395.59332 0 1476800 -395.59332 -395.59332 -0.14476013 -0.083064865 -0.21586568 -0.13534984 -395.59332 0 1476900 -395.59332 -395.59332 0.00056264781 -0.0020087166 0.0019395017 0.0017571583 -395.59332 0 1477000 -395.59332 -395.59332 2.0154415e-06 4.2925007e-06 -4.0022913e-07 2.1540528e-06 -395.59332 0 1477100 -395.59332 -395.59332 1.1468103e-08 1.7317829e-08 7.284908e-09 9.8015719e-09 -395.59332 0 1477145 -395.59332 -395.59332 -2.7863572e-08 -1.1717327e-08 -6.532012e-08 -6.5532686e-09 -395.59332 0 Loop time of 1.78541 on 1 procs for 867 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.593029604 -395.593324481 -395.593324481 Force two-norm initial, final = 0.290176 5.96526e-11 Force max component initial, final = 0.236715 5.71373e-11 Final line search alpha, max atom move = 1 5.71373e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4706 | 1.4706 | 1.4706 | 0.0 | 82.37 Neigh | 0.030171 | 0.030171 | 0.030171 | 0.0 | 1.69 Comm | 0.07734 | 0.07734 | 0.07734 | 0.0 | 4.33 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.05 Other | | 0.2062 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1477145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477145 -395.65313 -395.65313 -74.623559 248.31352 -107.2785 -364.90569 -395.65313 0 1477200 -395.6541 -395.6541 6.0225322 3.3399529 28.642523 -13.914879 -395.6541 0 1477300 -395.65414 -395.65414 -2.7276717 -5.479779 -3.2101313 0.50689514 -395.65414 0 1477400 -395.65414 -395.65414 -3.063171 -5.0812522 -0.67989769 -3.4283632 -395.65414 0 1477500 -395.65414 -395.65414 -1.2642611 -0.33953925 -2.1278933 -1.3253509 -395.65414 0 1477600 -395.65414 -395.65414 -0.2981699 -0.31854896 -0.24240603 -0.33355473 -395.65414 0 1477700 -395.65414 -395.65414 -0.023141702 0.015373043 -0.0017099975 -0.083088151 -395.65414 0 1477800 -395.65414 -395.65414 0.048847401 0.085942437 0.046565577 0.014034188 -395.65414 0 1477900 -395.65414 -395.65414 -9.0129454e-06 0.00071695996 -0.0010904881 0.0003464893 -395.65414 0 1478000 -395.65414 -395.65414 2.2231836e-07 3.196336e-07 2.3370393e-07 1.1361756e-07 -395.65414 0 1478087 -395.65414 -395.65414 -2.4313966e-09 4.6867166e-10 -8.5643283e-10 -6.9064286e-09 -395.65414 0 Loop time of 1.89217 on 1 procs for 942 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.653131716 -395.654139307 -395.654139307 Force two-norm initial, final = 0.407775 8.32103e-12 Force max component initial, final = 0.31916 6.04105e-12 Final line search alpha, max atom move = 1 6.04105e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6537 | 1.6537 | 1.6537 | 0.0 | 87.39 Neigh | 0.032146 | 0.032146 | 0.032146 | 0.0 | 1.70 Comm | 0.062836 | 0.062836 | 0.062836 | 0.0 | 3.32 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.05 Other | | 0.1424 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478087 -395.73677 -395.73677 -180.90349 130.347 -100.62481 -572.43267 -395.73677 0 1478100 -395.73848 -395.73848 -28.357688 45.575322 -90.658553 -39.989832 -395.73848 0 1478200 -395.73893 -395.73893 -1.2250274 3.0812796 -2.4072642 -4.3490974 -395.73893 0 1478300 -395.73893 -395.73893 -2.5451721 -5.17606 -1.636041 -0.82341539 -395.73893 0 1478400 -395.73893 -395.73893 -0.96836383 -2.565807 0.53489655 -0.87418107 -395.73893 0 1478500 -395.73893 -395.73893 -0.027020723 0.063012625 -0.02493186 -0.11914293 -395.73893 0 1478600 -395.73893 -395.73893 0.00053234619 0.00087096088 0.00073128668 -5.2089809e-06 -395.73893 0 1478700 -395.73893 -395.73893 1.6742308e-06 7.510347e-06 -1.2634397e-05 1.0146743e-05 -395.73893 0 1478800 -395.73893 -395.73893 -1.2265382e-05 -1.0216011e-05 -1.5492996e-05 -1.1087139e-05 -395.73893 0 1478900 -395.73893 -395.73893 -1.6948824e-07 -2.8326165e-07 -2.2099671e-07 -4.2063508e-09 -395.73893 0 1478950 -395.73893 -395.73893 2.1712036e-09 2.7729371e-09 1.6677731e-09 2.0729007e-09 -395.73893 0 Loop time of 1.77543 on 1 procs for 863 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 = -395.73676674 -395.73893113 -395.73893113 Force two-norm initial, final = 0.538841 4.20714e-12 Force max component initial, final = 0.500582 2.42391e-12 Final line search alpha, max atom move = 1 2.42391e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5194 | 1.5194 | 1.5194 | 0.0 | 85.58 Neigh | 0.037714 | 0.037714 | 0.037714 | 0.0 | 2.12 Comm | 0.057774 | 0.057774 | 0.057774 | 0.0 | 3.25 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.05 Other | | 0.1595 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1478950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478950 -395.84434 -395.84434 -209.3385 140.82309 -74.022894 -694.81568 -395.84434 0 1479000 -395.84725 -395.84725 -22.198948 -29.668843 -12.860488 -24.067512 -395.84725 0 1479100 -395.84735 -395.84735 -0.052922195 0.16680459 -1.0783004 0.75272925 -395.84735 0 1479200 -395.84735 -395.84735 -0.33567632 -1.9861748 0.3167969 0.66234891 -395.84735 0 1479300 -395.84735 -395.84735 0.23080966 0.33910689 0.35284459 0.00047750345 -395.84735 0 1479400 -395.84735 -395.84735 0.0054173386 0.0011128753 -0.0018416921 0.016980833 -395.84735 0 1479500 -395.84735 -395.84735 -0.00096374095 -0.0037487668 -0.0012688049 0.0021263489 -395.84735 0 1479506 -395.84735 -395.84735 -0.00046092648 -0.00058530063 -0.00044514016 -0.00035233866 -395.84735 0 Loop time of 1.23223 on 1 procs for 556 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.844340984 -395.847349189 -395.847349189 Force two-norm initial, final = 0.645791 9.30782e-07 Force max component initial, final = 0.607425 5.11459e-07 Final line search alpha, max atom move = 1 5.11459e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96339 | 0.96339 | 0.96339 | 0.0 | 78.18 Neigh | 0.077126 | 0.077126 | 0.077126 | 0.0 | 6.26 Comm | 0.050152 | 0.050152 | 0.050152 | 0.0 | 4.07 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.05 Other | | 0.1408 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479506 -395.97116 -395.97116 -174.40075 245.085 -33.221827 -735.06541 -395.97116 0 1479600 -395.97445 -395.97445 7.1079608 -7.8480485 12.197815 16.974115 -395.97445 0 1479700 -395.97447 -395.97447 -0.2830112 -2.8723133 1.2662834 0.75699627 -395.97447 0 1479800 -395.97447 -395.97447 1.8883867 2.6544026 2.1755795 0.83517801 -395.97447 0 1479900 -395.97447 -395.97447 0.091982457 0.25614907 -0.051309163 0.071107467 -395.97447 0 1480000 -395.97447 -395.97447 0.20956413 0.31800562 -0.040876258 0.35156304 -395.97447 0 1480100 -395.97447 -395.97447 0.098249156 0.13106264 0.096888036 0.066796797 -395.97447 0 1480200 -395.97447 -395.97447 0.0036260184 -0.010728721 -0.0058769626 0.027483739 -395.97447 0 1480221 -395.97447 -395.97447 -0.00051028394 2.3659079e-05 0.00045542956 -0.0020099405 -395.97447 0 Loop time of 1.33459 on 1 procs for 715 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 = -395.971157676 -395.974471574 -395.974471574 Force two-norm initial, final = 0.703029 1.99648e-05 Force max component initial, final = 0.642411 4.98333e-06 Final line search alpha, max atom move = 1 4.98333e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1635 | 1.1635 | 1.1635 | 0.0 | 87.18 Neigh | 0.043118 | 0.043118 | 0.043118 | 0.0 | 3.23 Comm | 0.043898 | 0.043898 | 0.043898 | 0.0 | 3.29 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.06 Other | | 0.08313 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480221 -396.10918 -396.10918 -117.95732 360.4883 14.907859 -729.26812 -396.10918 0 1480300 -396.11248 -396.11248 0.2734424 -2.8379698 -3.4577434 7.1160405 -396.11248 0 1480400 -396.11249 -396.11249 -0.22706239 -0.4094584 -0.086679365 -0.18504941 -396.11249 0 1480500 -396.11249 -396.11249 0.22940231 0.23008426 -0.078141838 0.5362645 -396.11249 0 1480600 -396.11249 -396.11249 5.1005651e-05 -0.00053419231 -0.00094801542 0.0016352247 -396.11249 0 1480700 -396.11249 -396.11249 -6.5330723e-08 2.6743048e-07 -4.7428665e-08 -4.1599399e-07 -396.11249 0 1480800 -396.11249 -396.11249 2.4599964e-09 -2.7312433e-09 6.2698432e-09 3.8413892e-09 -396.11249 0 1480819 -396.11249 -396.11249 -7.9141886e-09 -5.004667e-09 1.7940564e-08 -3.6678462e-08 -396.11249 0 Loop time of 0.852603 on 1 procs for 598 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.109180196 -396.112491849 -396.112491849 Force two-norm initial, final = 0.736986 3.63624e-11 Force max component initial, final = 0.637181 3.20537e-11 Final line search alpha, max atom move = 1 3.20537e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73176 | 0.73176 | 0.73176 | 0.0 | 85.83 Neigh | 0.024594 | 0.024594 | 0.024594 | 0.0 | 2.88 Comm | 0.019433 | 0.019433 | 0.019433 | 0.0 | 2.28 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.07 Other | | 0.07606 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480819 -396.24992 -396.24992 -81.814001 418.47711 59.023094 -722.9422 -396.24992 0 1480900 -396.25322 -396.25322 -4.1829014 -7.922104 -1.0764549 -3.5501452 -396.25322 0 1481000 -396.25323 -396.25323 -1.4413375 -1.4801443 0.14186586 -2.9857342 -396.25323 0 1481100 -396.25323 -396.25323 -0.14581481 -0.18517407 0.13620851 -0.38847888 -396.25323 0 1481200 -396.25323 -396.25323 0.074992102 -0.23849086 0.28619512 0.17727204 -396.25323 0 1481300 -396.25323 -396.25323 1.0111029e-05 -0.00029040241 0.00031878251 1.9529856e-06 -396.25323 0 1481400 -396.25323 -396.25323 1.3626439e-06 1.7398447e-06 9.8330496e-07 1.364782e-06 -396.25323 0 1481500 -396.25323 -396.25323 -1.4385239e-09 3.6715418e-08 -2.6090353e-09 -3.8421954e-08 -396.25323 0 1481541 -396.25323 -396.25323 2.9966633e-09 7.4384435e-09 6.4474121e-09 -4.8958657e-09 -396.25323 0 Loop time of 1.05514 on 1 procs for 722 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.249922868 -396.253226353 -396.253226353 Force two-norm initial, final = 0.757966 1.08581e-11 Force max component initial, final = 0.631539 6.495e-12 Final line search alpha, max atom move = 1 6.495e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90513 | 0.90513 | 0.90513 | 0.0 | 85.78 Neigh | 0.027817 | 0.027817 | 0.027817 | 0.0 | 2.64 Comm | 0.022157 | 0.022157 | 0.022157 | 0.0 | 2.10 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.08 Other | | 0.09909 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481541 -396.38691 -396.38691 -94.576999 360.85709 86.244312 -730.8324 -396.38691 0 1481600 -396.38989 -396.38989 -23.917307 -57.672506 18.576063 -32.655477 -396.38989 0 1481700 -396.38995 -396.38995 0.56655125 -0.49620084 0.4985258 1.6973288 -396.38995 0 1481800 -396.38995 -396.38995 -0.61813525 0.027310784 -1.0002561 -0.88146048 -396.38995 0 1481900 -396.38995 -396.38995 0.0024989339 0.0047303619 -0.055507366 0.058273806 -396.38995 0 1482000 -396.38995 -396.38995 7.0816079e-06 -1.1960005e-06 9.540224e-06 1.29006e-05 -396.38995 0 1482100 -396.38995 -396.38995 -3.7855508e-07 -5.6481558e-07 -3.7587799e-07 -1.9497166e-07 -396.38995 0 1482199 -396.38995 -396.38995 -7.8436543e-10 1.1442938e-10 -1.7683556e-09 -6.9917012e-10 -396.38995 0 Loop time of 1.27469 on 1 procs for 658 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 = -396.38690733 -396.389947358 -396.389947358 Force two-norm initial, final = 0.741776 2.11023e-12 Force max component initial, final = 0.638346 1.54444e-12 Final line search alpha, max atom move = 1 1.54444e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0486 | 1.0486 | 1.0486 | 0.0 | 82.26 Neigh | 0.037536 | 0.037536 | 0.037536 | 0.0 | 2.94 Comm | 0.047583 | 0.047583 | 0.047583 | 0.0 | 3.73 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.05 Other | | 0.1402 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482199 -396.5124 -396.5124 -69.21584 270.25124 135.82418 -613.72294 -396.5124 0 1482200 -396.51253 -396.51253 107.68373 132.4404 91.480511 99.130276 -396.51253 0 1482300 -396.51405 -396.51405 -3.5954156 -1.2892637 -0.41737006 -9.0796132 -396.51405 0 1482400 -396.51405 -396.51405 -0.024523169 0.15994294 -0.30565047 0.072138026 -396.51405 0 1482500 -396.51405 -396.51405 -0.015068619 -0.40180323 0.24037074 0.11622664 -396.51405 0 1482600 -396.51405 -396.51405 9.6748027e-05 0.00092277705 0.0023995483 -0.0030320813 -396.51405 0 1482700 -396.51405 -396.51405 -5.3821255e-08 -2.691614e-07 -3.9751217e-08 1.4744885e-07 -396.51405 0 1482756 -396.51405 -396.51405 -5.0770251e-08 -4.0751418e-09 -2.7003979e-09 -1.4553521e-07 -396.51405 0 Loop time of 0.972161 on 1 procs for 557 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.512396447 -396.514048507 -396.514048507 Force two-norm initial, final = 0.613945 1.31972e-10 Force max component initial, final = 0.535994 1.27136e-10 Final line search alpha, max atom move = 1 1.27136e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82465 | 0.82465 | 0.82465 | 0.0 | 84.83 Neigh | 0.049384 | 0.049384 | 0.049384 | 0.0 | 5.08 Comm | 0.045689 | 0.045689 | 0.045689 | 0.0 | 4.70 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.06 Other | | 0.05169 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1482756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482756 -396.61642 -396.61642 -57.291568 151.12138 193.31907 -516.31514 -396.61642 0 1482800 -396.61736 -396.61736 -29.621974 -32.932592 -15.693867 -40.239462 -396.61736 0 1482900 -396.61739 -396.61739 -0.41845235 0.15121073 -0.056090876 -1.3504769 -396.61739 0 1483000 -396.61739 -396.61739 -0.082867959 0.043249399 -0.19893783 -0.092915451 -396.61739 0 1483100 -396.61739 -396.61739 -0.097506698 0.067421338 -0.37666662 0.016725187 -396.61739 0 1483200 -396.61739 -396.61739 -0.011179204 -0.018356942 0.0044442304 -0.0196249 -396.61739 0 1483219 -396.61739 -396.61739 6.1744528e-05 0.0015050064 -0.0026658277 0.0013460549 -396.61739 0 Loop time of 0.750895 on 1 procs for 463 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 = -396.616423134 -396.617391286 -396.617391286 Force two-norm initial, final = 0.508633 5.72522e-06 Force max component initial, final = 0.450891 2.32765e-06 Final line search alpha, max atom move = 1 2.32765e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66201 | 0.66201 | 0.66201 | 0.0 | 88.16 Neigh | 0.017988 | 0.017988 | 0.017988 | 0.0 | 2.40 Comm | 0.02643 | 0.02643 | 0.02643 | 0.0 | 3.52 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.07 Other | | 0.04386 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1483219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483219 -396.69606 -396.69606 -74.766486 -1.8460445 235.24801 -457.70142 -396.69606 0 1483300 -396.69683 -396.69683 -32.103589 -23.15908 -28.170108 -44.981578 -396.69683 0 1483400 -396.69684 -396.69684 -2.9296799 -0.97965078 -3.6678549 -4.1415341 -396.69684 0 1483500 -396.69684 -396.69684 0.47528186 0.97614051 0.65064462 -0.20093956 -396.69684 0 1483600 -396.69684 -396.69684 -0.0066769896 0.015697663 -0.060218709 0.024490077 -396.69684 0 1483700 -396.69684 -396.69684 0.0015706616 0.00040776321 0.0019260122 0.0023782095 -396.69684 0 1483800 -396.69684 -396.69684 -3.2052087e-07 -3.4970186e-06 1.4173338e-05 -1.1637882e-05 -396.69684 0 1483900 -396.69684 -396.69684 -4.1065323e-06 -3.5331928e-06 -4.9831726e-06 -3.8032316e-06 -396.69684 0 1484000 -396.69684 -396.69684 -3.0417924e-08 -4.6452749e-08 -1.588309e-08 -2.8917933e-08 -396.69684 0 1484088 -396.69684 -396.69684 -1.4557707e-10 -3.3659055e-11 -2.8447155e-09 2.4416433e-09 -396.69684 0 Loop time of 1.09889 on 1 procs for 869 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.696056984 -396.696843113 -396.696843113 Force two-norm initial, final = 0.456631 3.54837e-12 Force max component initial, final = 0.399681 2.4835e-12 Final line search alpha, max atom move = 1 2.4835e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93086 | 0.93086 | 0.93086 | 0.0 | 84.71 Neigh | 0.042376 | 0.042376 | 0.042376 | 0.0 | 3.86 Comm | 0.023882 | 0.023882 | 0.023882 | 0.0 | 2.17 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.07 Other | | 0.1008 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484088 -396.75166 -396.75166 -91.781465 -150.28908 262.7232 -387.77852 -396.75166 0 1484100 -396.7521 -396.7521 -63.368369 -86.223042 -158.57972 54.697659 -396.7521 0 1484200 -396.75231 -396.75231 7.8679893 7.5865111 0.89529074 15.122166 -396.75231 0 1484300 -396.75231 -396.75231 -0.79332159 0.51671507 -4.0530467 1.1563668 -396.75231 0 1484400 -396.75231 -396.75231 0.39681768 0.14893316 0.66432379 0.3771961 -396.75231 0 1484500 -396.75231 -396.75231 -0.079334329 -0.054858715 -0.090920988 -0.092223284 -396.75231 0 1484600 -396.75231 -396.75231 -0.00037985386 -0.00046886941 -0.00036987436 -0.00030081782 -396.75231 0 1484700 -396.75231 -396.75231 -3.126846e-05 -1.5751246e-05 -3.9635987e-05 -3.8418148e-05 -396.75231 0 1484800 -396.75231 -396.75231 1.8690272e-07 -1.5307388e-08 4.1263769e-08 5.3475179e-07 -396.75231 0 1484811 -396.75231 -396.75231 -1.1580754e-07 -8.0815397e-08 -1.2986495e-07 -1.3674228e-07 -396.75231 0 Loop time of 0.87924 on 1 procs for 723 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 = -396.751663838 -396.752314787 -396.752314787 Force two-norm initial, final = 0.435358 1.91953e-10 Force max component initial, final = 0.338595 1.19415e-10 Final line search alpha, max atom move = 1 1.19415e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70746 | 0.70746 | 0.70746 | 0.0 | 80.46 Neigh | 0.032868 | 0.032868 | 0.032868 | 0.0 | 3.74 Comm | 0.0209 | 0.0209 | 0.0209 | 0.0 | 2.38 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.08 Other | | 0.1172 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484811 -396.78428 -396.78428 -100.14193 -284.66858 266.63306 -282.39026 -396.78428 0 1484900 -396.78469 -396.78469 6.2522439 -4.096111 25.210768 -2.3579249 -396.78469 0 1485000 -396.7847 -396.7847 2.0484845 -0.58006155 5.6508189 1.074696 -396.7847 0 1485100 -396.7847 -396.7847 1.8688783 0.5847717 -0.62149403 5.6433572 -396.7847 0 1485200 -396.7847 -396.7847 0.010200729 0.01356258 0.01215097 0.0048886367 -396.7847 0 1485300 -396.7847 -396.7847 0.00032878846 0.00050076827 0.0011463772 -0.0006607801 -396.7847 0 1485385 -396.7847 -396.7847 -9.6951276e-09 -1.4776752e-08 -2.2809838e-08 8.5012066e-09 -396.7847 0 Loop time of 0.840518 on 1 procs for 574 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.784279799 -396.784702233 -396.784702233 Force two-norm initial, final = 0.424244 1.12514e-10 Force max component initial, final = 0.248539 2.4848e-11 Final line search alpha, max atom move = 1 2.4848e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66139 | 0.66139 | 0.66139 | 0.0 | 78.69 Neigh | 0.039401 | 0.039401 | 0.039401 | 0.0 | 4.69 Comm | 0.045893 | 0.045893 | 0.045893 | 0.0 | 5.46 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.07 Other | | 0.09317 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 85 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485385 -396.79485 -396.79485 -115.45952 -407.57761 233.43269 -172.23364 -396.79485 0 1485400 -396.79506 -396.79506 20.601824 21.301576 40.413069 0.090824984 -396.79506 0 1485500 -396.79509 -396.79509 18.239099 8.1645553 28.011916 18.540828 -396.79509 0 1485600 -396.79509 -396.79509 -0.68211818 -1.6961673 -0.637272 0.28708473 -396.79509 0 1485700 -396.79509 -396.79509 -0.34096943 -0.51626779 -0.099544807 -0.4070957 -396.79509 0 1485800 -396.79509 -396.79509 -0.033718387 0.018967968 -0.016172099 -0.10395103 -396.79509 0 1485900 -396.79509 -396.79509 0.0020640707 -6.4410256e-05 -0.0043252134 0.010581836 -396.79509 0 1486000 -396.79509 -396.79509 -0.00011489115 0.00087269875 -0.00028739887 -0.00092997332 -396.79509 0 1486019 -396.79509 -396.79509 0.00011687918 0.00021569174 0.00010323887 3.1706927e-05 -396.79509 0 Loop time of 1.00685 on 1 procs for 634 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.794846199 -396.795089607 -396.795089607 Force two-norm initial, final = 0.438955 2.13182e-07 Force max component initial, final = 0.355814 1.88329e-07 Final line search alpha, max atom move = 1 1.88329e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83968 | 0.83968 | 0.83968 | 0.0 | 83.40 Neigh | 0.065789 | 0.065789 | 0.065789 | 0.0 | 6.53 Comm | 0.017243 | 0.017243 | 0.017243 | 0.0 | 1.71 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.06 Other | | 0.08334 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 44 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 : 1486019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486019 -396.78376 -396.78376 -118.30277 -477.85277 205.75913 -82.814661 -396.78376 0 1486100 -396.78393 -396.78393 0.29266225 -0.41748369 0.31829537 0.97717506 -396.78393 0 1486200 -396.78393 -396.78393 -0.39422731 -0.59988739 -1.1477862 0.56499163 -396.78393 0 1486300 -396.78393 -396.78393 0.0022891077 0.17576056 0.057684138 -0.22657737 -396.78393 0 1486400 -396.78393 -396.78393 -0.36827256 -1.0930467 -0.48491892 0.4731479 -396.78393 0 1486500 -396.78393 -396.78393 -0.0005821245 0.00061029274 -0.0026991439 0.00034247766 -396.78393 0 1486600 -396.78393 -396.78393 -7.1434394e-06 -2.4198638e-05 8.3281438e-06 -5.5598239e-06 -396.78393 0 1486700 -396.78393 -396.78393 -5.9974406e-07 -4.499095e-07 -7.4911197e-07 -6.0021072e-07 -396.78393 0 1486800 -396.78393 -396.78393 -4.2176363e-09 3.4505241e-08 -7.8261905e-08 3.1103756e-08 -396.78393 0 1486869 -396.78393 -396.78393 4.6537845e-09 3.563054e-09 3.234135e-09 7.1641645e-09 -396.78393 0 Loop time of 0.774872 on 1 procs for 850 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.783759646 -396.783928048 -396.783928048 Force two-norm initial, final = 0.461399 9.96281e-12 Force max component initial, final = 0.417125 6.2532e-12 Final line search alpha, max atom move = 1 6.2532e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67836 | 0.67836 | 0.67836 | 0.0 | 87.54 Neigh | 0.0030661 | 0.0030661 | 0.0030661 | 0.0 | 0.40 Comm | 0.022006 | 0.022006 | 0.022006 | 0.0 | 2.84 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.03 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.10 Other | | 0.07042 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486869 -396.75041 -396.75041 -77.447092 -472.95535 215.62561 24.988472 -396.75041 0 1486900 -396.75053 -396.75053 15.883755 13.704372 17.506711 16.440182 -396.75053 0 1487000 -396.75053 -396.75053 0.2236917 -0.36858188 0.90293431 0.13672266 -396.75053 0 1487100 -396.75053 -396.75053 0.16912985 0.25496228 0.29156043 -0.039133167 -396.75053 0 1487200 -396.75053 -396.75053 0.095304612 0.029170024 -0.071149821 0.32789363 -396.75053 0 1487300 -396.75053 -396.75053 0.00021140441 -0.0034765885 0.00013999176 0.00397081 -396.75053 0 1487400 -396.75053 -396.75053 -2.5604114e-05 -3.458369e-05 -2.2145904e-05 -2.0082748e-05 -396.75053 0 1487500 -396.75053 -396.75053 2.288554e-09 -5.235921e-09 1.3508471e-10 1.1966498e-08 -396.75053 0 1487537 -396.75053 -396.75053 -2.1582847e-09 3.9185535e-09 -3.7889127e-10 -1.0014516e-08 -396.75053 0 Loop time of 1.06265 on 1 procs for 668 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.750406527 -396.750527635 -396.750527635 Force two-norm initial, final = 0.454967 1.37062e-11 Force max component initial, final = 0.412814 8.74019e-12 Final line search alpha, max atom move = 1 8.74019e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92564 | 0.92564 | 0.92564 | 0.0 | 87.11 Neigh | 0.0038011 | 0.0038011 | 0.0038011 | 0.0 | 0.36 Comm | 0.033259 | 0.033259 | 0.033259 | 0.0 | 3.13 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.06 Other | | 0.09915 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 1487537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487537 -396.80592 -396.80592 -216.88608 -110.36751 -86.533781 -453.75694 -396.80592 0 1487600 -396.80655 -396.80655 -3.9143745 -12.188409 2.5830653 -2.1377798 -396.80655 0 1487700 -396.80657 -396.80657 -0.44819772 -0.74544564 1.4328009 -2.0319484 -396.80657 0 1487800 -396.80657 -396.80657 -0.63573295 -0.30403556 -1.1797804 -0.42338287 -396.80657 0 1487900 -396.80657 -396.80657 0.0018899582 -0.020659148 0.026268766 6.0257395e-05 -396.80657 0 1488000 -396.80657 -396.80657 -0.00013904283 -0.00022139615 -3.2992234e-05 -0.00016274009 -396.80657 0 1488100 -396.80657 -396.80657 -3.8666455e-07 2.8081276e-09 1.2327219e-07 -1.286074e-06 -396.80657 0 1488200 -396.80657 -396.80657 -3.1313447e-08 -8.7024064e-08 -5.8076335e-09 -1.108643e-09 -396.80657 0 1488300 -396.80657 -396.80657 -1.0974873e-09 -6.2893691e-09 -2.9121888e-09 5.909096e-09 -396.80657 0 1488323 -396.80657 -396.80657 1.6536956e-09 2.7334253e-10 2.6470983e-10 4.4230346e-09 -396.80657 0 Loop time of 0.883314 on 1 procs for 786 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 = -396.805919021 -396.806567091 -396.806567091 Force two-norm initial, final = 0.42408 4.56882e-12 Force max component initial, final = 0.396035 3.8605e-12 Final line search alpha, max atom move = 1 3.8605e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75451 | 0.75451 | 0.75451 | 0.0 | 85.42 Neigh | 0.030265 | 0.030265 | 0.030265 | 0.0 | 3.43 Comm | 0.0239 | 0.0239 | 0.0239 | 0.0 | 2.71 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.09 Other | | 0.07361 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488323 -396.75868 -396.75868 73.519455 -354.96199 329.13789 246.38247 -396.75868 0 1488400 -396.75891 -396.75891 -3.0476582 -10.042742 0.79584729 0.10392034 -396.75891 0 1488500 -396.75891 -396.75891 0.62200898 3.0241902 0.21628995 -1.3744532 -396.75891 0 1488600 -396.75891 -396.75891 -0.024766852 -0.0049458843 0.020352362 -0.089707032 -396.75891 0 1488700 -396.75891 -396.75891 0.00064680207 0.00087187154 0.00047289893 0.00059563575 -396.75891 0 1488800 -396.75891 -396.75891 1.6478437e-05 -3.0473508e-05 5.7400852e-05 2.2507968e-05 -396.75891 0 1488900 -396.75891 -396.75891 -5.3587205e-08 4.5774781e-08 -1.4496404e-07 -6.1572354e-08 -396.75891 0 1488922 -396.75891 -396.75891 1.0892761e-08 8.7688656e-09 1.2689376e-10 2.3782523e-08 -396.75891 0 Loop time of 0.637268 on 1 procs for 599 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.758683851 -396.758910323 -396.758910323 Force two-norm initial, final = 0.475501 2.2383e-11 Force max component initial, final = 0.309764 2.07529e-11 Final line search alpha, max atom move = 1 2.07529e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54117 | 0.54117 | 0.54117 | 0.0 | 84.92 Neigh | 0.012651 | 0.012651 | 0.012651 | 0.0 | 1.99 Comm | 0.016885 | 0.016885 | 0.016885 | 0.0 | 2.65 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.08 Other | | 0.06591 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488922 -396.6942 -396.6942 225.06418 -196.00866 341.68766 529.51354 -396.6942 0 1489000 -396.69519 -396.69519 6.617393 13.821939 -6.6179342 12.648174 -396.69519 0 1489100 -396.6952 -396.6952 0.13448573 0.27271531 -0.045427569 0.17616944 -396.6952 0 1489200 -396.6952 -396.6952 -0.098994244 0.29117246 -0.45340824 -0.13474695 -396.6952 0 1489300 -396.6952 -396.6952 0.025361677 0.068811395 -0.088889963 0.096163599 -396.6952 0 1489400 -396.6952 -396.6952 0.013874331 0.075382317 -0.032284018 -0.001475305 -396.6952 0 1489500 -396.6952 -396.6952 0.23248237 0.17697205 0.25404713 0.26642793 -396.6952 0 1489600 -396.6952 -396.6952 -0.0044685379 0.0065242305 -0.0116758 -0.008254044 -396.6952 0 1489700 -396.6952 -396.6952 -3.0243909e-08 8.445697e-06 -1.0350327e-05 1.813898e-06 -396.6952 0 1489800 -396.6952 -396.6952 -5.1486325e-10 1.0314035e-08 8.9516407e-09 -2.0810266e-08 -396.6952 0 1489830 -396.6952 -396.6952 4.1651427e-09 -5.6516007e-09 1.3059733e-08 5.0872959e-09 -396.6952 0 Loop time of 0.860299 on 1 procs for 908 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 = -396.694197495 -396.695200014 -396.695200014 Force two-norm initial, final = 0.586531 1.35158e-11 Force max component initial, final = 0.46211 1.13973e-11 Final line search alpha, max atom move = 1 1.13973e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72762 | 0.72762 | 0.72762 | 0.0 | 84.58 Neigh | 0.029273 | 0.029273 | 0.029273 | 0.0 | 3.40 Comm | 0.025393 | 0.025393 | 0.025393 | 0.0 | 2.95 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.10 Other | | 0.07699 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489830 -396.62722 -396.62722 313.96143 -104.68967 308.91576 737.6582 -396.62722 0 1489900 -396.62928 -396.62928 15.191349 20.401894 16.777202 8.3949517 -396.62928 0 1490000 -396.62931 -396.62931 -1.7947134 -3.2616347 -1.0828035 -1.0397018 -396.62931 0 1490100 -396.62931 -396.62931 -0.14161156 -0.26856133 0.0016067729 -0.15788011 -396.62931 0 1490200 -396.62931 -396.62931 -0.056062177 -0.51571357 -0.32747558 0.67500262 -396.62931 0 1490300 -396.62931 -396.62931 0.0021298967 0.0023513445 0.0024567035 0.0015816421 -396.62931 0 1490400 -396.62931 -396.62931 6.229394e-05 0.00017538411 0.00028655857 -0.00027506086 -396.62931 0 1490468 -396.62931 -396.62931 9.2349401e-07 -1.8394229e-06 1.1706627e-06 3.4392423e-06 -396.62931 0 Loop time of 0.698527 on 1 procs for 638 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.627220557 -396.629310186 -396.629310186 Force two-norm initial, final = 0.723414 4.60209e-09 Force max component initial, final = 0.643856 3.00168e-09 Final line search alpha, max atom move = 1 3.00168e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58603 | 0.58603 | 0.58603 | 0.0 | 83.90 Neigh | 0.02864 | 0.02864 | 0.02864 | 0.0 | 4.10 Comm | 0.018196 | 0.018196 | 0.018196 | 0.0 | 2.60 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.08 Other | | 0.06497 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490468 -396.56781 -396.56781 245.81248 -172.52063 253.09911 656.85897 -396.56781 0 1490500 -396.56938 -396.56938 -56.642987 -116.44375 1.6029078 -55.088123 -396.56938 0 1490600 -396.56949 -396.56949 0.0063276006 -0.4395213 0.48814657 -0.029642467 -396.56949 0 1490700 -396.56949 -396.56949 0.37233312 0.79037309 0.23110171 0.095524571 -396.56949 0 1490800 -396.56949 -396.56949 7.727424e-05 -0.11095845 0.063788468 0.047401807 -396.56949 0 1490900 -396.56949 -396.56949 -0.00024200578 0.00061297541 0.0021902848 -0.0035292776 -396.56949 0 1491000 -396.56949 -396.56949 -3.2741403e-06 -3.9272783e-06 -9.6795302e-07 -4.9271895e-06 -396.56949 0 1491100 -396.56949 -396.56949 -8.775503e-08 -4.87764e-08 -6.296322e-08 -1.5152547e-07 -396.56949 0 1491200 -396.56949 -396.56949 -1.0155518e-08 -3.277322e-08 2.4852452e-08 -2.2545785e-08 -396.56949 0 1491255 -396.56949 -396.56949 -7.6973629e-09 1.4408758e-09 -9.569015e-09 -1.496395e-08 -396.56949 0 Loop time of 0.828137 on 1 procs for 787 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 = -396.567813257 -396.56948911 -396.56948911 Force two-norm initial, final = 0.649637 1.62361e-11 Force max component initial, final = 0.573458 1.30627e-11 Final line search alpha, max atom move = 1 1.30627e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69404 | 0.69404 | 0.69404 | 0.0 | 83.81 Neigh | 0.018898 | 0.018898 | 0.018898 | 0.0 | 2.28 Comm | 0.02242 | 0.02242 | 0.02242 | 0.0 | 2.71 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.10 Other | | 0.09183 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491255 -396.51758 -396.51758 121.52089 -305.89359 186.90896 483.5473 -396.51758 0 1491300 -396.51847 -396.51847 -33.218758 -7.8427422 -27.77102 -64.042512 -396.51847 0 1491400 -396.5185 -396.5185 -3.0919627 0.24163142 -6.1943833 -3.3231362 -396.5185 0 1491500 -396.5185 -396.5185 -0.16933124 -1.1928825 -0.32241482 1.0073036 -396.5185 0 1491600 -396.5185 -396.5185 0.096500531 -0.011796157 0.20241797 0.098879774 -396.5185 0 1491700 -396.5185 -396.5185 -4.799147e-07 -0.00023175694 0.00012249748 0.00010781972 -396.5185 0 1491800 -396.5185 -396.5185 1.7550933e-06 4.3921533e-06 1.4253458e-06 -5.5221917e-07 -396.5185 0 1491900 -396.5185 -396.5185 -7.837975e-09 1.0555714e-08 -3.25193e-08 -1.5503393e-09 -396.5185 0 1491960 -396.5185 -396.5185 1.046771e-08 1.1165633e-08 9.0995754e-09 1.1137921e-08 -396.5185 0 Loop time of 0.784354 on 1 procs for 705 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 = -396.517579444 -396.518498122 -396.518498122 Force two-norm initial, final = 0.536059 1.67311e-11 Force max component initial, final = 0.422227 9.75263e-12 Final line search alpha, max atom move = 1 9.75263e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67431 | 0.67431 | 0.67431 | 0.0 | 85.97 Neigh | 0.018209 | 0.018209 | 0.018209 | 0.0 | 2.32 Comm | 0.030181 | 0.030181 | 0.030181 | 0.0 | 3.85 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.09 Other | | 0.06083 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491960 -396.47843 -396.47843 29.460592 -328.84386 114.78078 302.44486 -396.47843 0 1492000 -396.47879 -396.47879 -7.3456509 -21.925479 5.8099483 -5.9214221 -396.47879 0 1492100 -396.47881 -396.47881 -2.0805171 0.410973 -3.424255 -3.2282692 -396.47881 0 1492200 -396.47881 -396.47881 -1.051988 -2.3934019 -0.17901746 -0.58354461 -396.47881 0 1492300 -396.47881 -396.47881 -0.69551348 0.26418148 -1.5635644 -0.78715753 -396.47881 0 1492392 -396.47881 -396.47881 0.00084717639 0.0048746376 0.0023648007 -0.0046979091 -396.47881 0 Loop time of 0.508632 on 1 procs for 432 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.478432132 -396.478809462 -396.478809462 Force two-norm initial, final = 0.407934 1.9818e-05 Force max component initial, final = 0.287169 4.32472e-06 Final line search alpha, max atom move = 1 4.32472e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42879 | 0.42879 | 0.42879 | 0.0 | 84.30 Neigh | 0.013024 | 0.013024 | 0.013024 | 0.0 | 2.56 Comm | 0.012066 | 0.012066 | 0.012066 | 0.0 | 2.37 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.08 Other | | 0.05428 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1492392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492392 -396.45423 -396.45423 -16.899108 -214.35437 40.071487 123.58556 -396.45423 0 1492400 -396.45429 -396.45429 -5.0957992 -2.6527748 -6.9858554 -5.6487673 -396.45429 0 1492500 -396.45432 -396.45432 0.20303697 -0.73057595 1.7739968 -0.43430996 -396.45432 0 1492600 -396.45432 -396.45432 -0.49570013 -0.81649103 -0.13039494 -0.54021441 -396.45432 0 1492700 -396.45432 -396.45432 -0.23249188 -0.25016749 -0.13476071 -0.31254744 -396.45432 0 1492800 -396.45432 -396.45432 0.00012045119 -0.0014265359 -0.0021565981 0.0039444876 -396.45432 0 1492867 -396.45432 -396.45432 3.0426291e-06 -0.00023477591 0.00036301231 -0.00011910852 -396.45432 0 Loop time of 0.486003 on 1 procs for 475 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.454233952 -396.454318322 -396.454318322 Force two-norm initial, final = 0.220782 3.93003e-07 Force max component initial, final = 0.187194 3.17e-07 Final line search alpha, max atom move = 1 3.17e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42623 | 0.42623 | 0.42623 | 0.0 | 87.70 Neigh | 0.0069411 | 0.0069411 | 0.0069411 | 0.0 | 1.43 Comm | 0.012311 | 0.012311 | 0.012311 | 0.0 | 2.53 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.09 Other | | 0.03997 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1492867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492867 -396.44795 -396.44795 -47.864394 -48.987581 -37.008042 -57.597561 -396.44795 0 1492900 -396.44798 -396.44798 0.56344247 -1.6669544 2.2723862 1.0848957 -396.44798 0 1493000 -396.44798 -396.44798 0.19733392 -2.2786418 3.5335139 -0.66287039 -396.44798 0 1493100 -396.44798 -396.44798 -0.20212999 -1.3995091 -1.4520932 2.2452124 -396.44798 0 1493200 -396.44798 -396.44798 0.19321388 -0.23848787 0.17371306 0.64441647 -396.44798 0 1493300 -396.44798 -396.44798 0.017392624 0.054775842 -0.025776582 0.023178613 -396.44798 0 1493386 -396.44798 -396.44798 0.0066636044 -0.022158118 -0.033899178 0.076048109 -396.44798 0 Loop time of 0.626387 on 1 procs for 519 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 = -396.447952958 -396.447978785 -396.447978785 Force two-norm initial, final = 0.0751888 8.42252e-05 Force max component initial, final = 0.0502991 6.64103e-05 Final line search alpha, max atom move = 1 6.64103e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5617 | 0.5617 | 0.5617 | 0.0 | 89.67 Neigh | 0.0053585 | 0.0053585 | 0.0053585 | 0.0 | 0.86 Comm | 0.013881 | 0.013881 | 0.013881 | 0.0 | 2.22 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.08 Other | | 0.04488 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1493386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493386 -396.46003 -396.46003 -75.032304 113.92656 -112.05557 -226.9679 -396.46003 0 1493400 -396.4602 -396.4602 -5.3984377 -18.338285 -4.3156286 6.4586007 -396.4602 0 1493500 -396.46024 -396.46024 -1.4802694 -2.1947583 0.36400891 -2.6100587 -396.46024 0 1493600 -396.46024 -396.46024 -0.82500976 -2.498692 0.25618604 -0.23252333 -396.46024 0 1493700 -396.46024 -396.46024 -0.28119582 -0.44838953 -0.20832252 -0.18687539 -396.46024 0 1493800 -396.46024 -396.46024 -0.073692814 0.34481839 -0.39602509 -0.16987174 -396.46024 0 1493900 -396.46024 -396.46024 -0.0018283145 -0.0015319966 -0.0023029091 -0.0016500377 -396.46024 0 1494000 -396.46024 -396.46024 -0.00012404617 -0.00021093836 -9.2584752e-05 -6.8615395e-05 -396.46024 0 1494100 -396.46024 -396.46024 -6.6742697e-06 -2.4925955e-05 1.546239e-05 -1.0559244e-05 -396.46024 0 1494176 -396.46024 -396.46024 -1.4414977e-09 -3.6988656e-09 -1.7358781e-08 1.6733153e-08 -396.46024 0 Loop time of 0.847753 on 1 procs for 790 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.460032297 -396.460237547 -396.460237547 Force two-norm initial, final = 0.246891 2.31401e-11 Force max component initial, final = 0.1982 1.51582e-11 Final line search alpha, max atom move = 1 1.51582e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73508 | 0.73508 | 0.73508 | 0.0 | 86.71 Neigh | 0.0096607 | 0.0096607 | 0.0096607 | 0.0 | 1.14 Comm | 0.021366 | 0.021366 | 0.021366 | 0.0 | 2.52 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.09 Other | | 0.08073 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 1494176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494176 -396.48873 -396.48873 -120.59763 207.27326 -183.56315 -385.50299 -396.48873 0 1494200 -396.48929 -396.48929 -6.3990981 8.6075443 -23.834795 -3.9700437 -396.48929 0 1494300 -396.48935 -396.48935 -1.6177665 -4.294841 -0.3005453 -0.25791321 -396.48935 0 1494400 -396.48935 -396.48935 0.0018952367 -0.014245092 0.0088485827 0.011082219 -396.48935 0 1494500 -396.48935 -396.48935 -5.1003987e-05 -0.00032678256 -0.00015806458 0.00033183519 -396.48935 0 1494600 -396.48935 -396.48935 -6.9105433e-09 1.9740094e-07 -1.5930959e-07 -5.8822983e-08 -396.48935 0 1494688 -396.48935 -396.48935 -1.5628034e-09 -5.2170901e-10 -1.8602795e-09 -2.3064216e-09 -396.48935 0 Loop time of 0.536842 on 1 procs for 512 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.488734277 -396.489348509 -396.489348509 Force two-norm initial, final = 0.422492 4.15556e-12 Force max component initial, final = 0.33662 2.01412e-12 Final line search alpha, max atom move = 1 2.01412e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45475 | 0.45475 | 0.45475 | 0.0 | 84.71 Neigh | 0.021275 | 0.021275 | 0.021275 | 0.0 | 3.96 Comm | 0.015215 | 0.015215 | 0.015215 | 0.0 | 2.83 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.10 Other | | 0.04497 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494688 -396.53212 -396.53212 -213.78061 156.87173 -252.47233 -545.74123 -396.53212 0 1494700 -396.53314 -396.53314 -23.474988 68.170597 -59.06243 -79.533129 -396.53314 0 1494800 -396.53342 -396.53342 -9.3695574 -7.7637622 -10.937832 -9.4070784 -396.53342 0 1494900 -396.53342 -396.53342 -0.75110371 -0.92535658 -1.0758362 -0.25211837 -396.53342 0 1495000 -396.53342 -396.53342 -0.086785328 -0.11163668 -0.097599235 -0.051120074 -396.53342 0 1495100 -396.53342 -396.53342 -0.0025291795 -0.0027654932 -0.0023210274 -0.0025010178 -396.53342 0 1495200 -396.53342 -396.53342 -5.4444596e-09 2.3221752e-08 -5.4673706e-09 -3.408776e-08 -396.53342 0 1495246 -396.53342 -396.53342 3.403597e-09 4.5130361e-09 7.0443142e-09 -1.3465595e-09 -396.53342 0 Loop time of 0.655552 on 1 procs for 558 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.532123837 -396.533417836 -396.533417836 Force two-norm initial, final = 0.556106 9.19427e-12 Force max component initial, final = 0.476488 6.14964e-12 Final line search alpha, max atom move = 1 6.14964e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54072 | 0.54072 | 0.54072 | 0.0 | 82.48 Neigh | 0.022118 | 0.022118 | 0.022118 | 0.0 | 3.37 Comm | 0.029588 | 0.029588 | 0.029588 | 0.0 | 4.51 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.09 Other | | 0.06241 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495246 -396.58864 -396.58864 -287.2518 107.98123 -312.6228 -657.11383 -396.58864 0 1495300 -396.59049 -396.59049 -19.268794 -64.870586 -10.719835 17.78404 -396.59049 0 1495400 -396.59059 -396.59059 0.1015258 2.3221848 -0.77896135 -1.2386461 -396.59059 0 1495500 -396.59059 -396.59059 -0.003262254 -0.087675265 -0.19005816 0.26794666 -396.59059 0 1495600 -396.59059 -396.59059 -0.0071928876 -0.010910344 -0.00072208761 -0.0099462316 -396.59059 0 1495700 -396.59059 -396.59059 -1.6754155e-06 2.7119791e-06 -7.2837073e-07 -7.0098549e-06 -396.59059 0 1495800 -396.59059 -396.59059 2.6307977e-09 3.7982177e-09 3.3172134e-08 -2.9077959e-08 -396.59059 0 1495900 -396.59059 -396.59059 -3.2552973e-08 -4.4403271e-08 -1.5327371e-08 -3.7928279e-08 -396.59059 0 1495940 -396.59059 -396.59059 6.2112441e-09 5.8419988e-09 2.3767314e-08 -1.0975581e-08 -396.59059 0 Loop time of 0.815978 on 1 procs for 694 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.588638342 -396.590593619 -396.590593619 Force two-norm initial, final = 0.660187 2.36369e-11 Force max component initial, final = 0.57362 2.07439e-11 Final line search alpha, max atom move = 1 2.07439e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7072 | 0.7072 | 0.7072 | 0.0 | 86.67 Neigh | 0.034136 | 0.034136 | 0.034136 | 0.0 | 4.18 Comm | 0.019532 | 0.019532 | 0.019532 | 0.0 | 2.39 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.09 Other | | 0.05424 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495940 -396.65356 -396.65356 -267.75899 156.92347 -366.42476 -593.77567 -396.65356 0 1496000 -396.6551 -396.6551 -39.464393 -13.109809 -47.643205 -57.640164 -396.6551 0 1496100 -396.65513 -396.65513 2.3151493 0.51609501 1.5795311 4.8498216 -396.65513 0 1496200 -396.65513 -396.65513 -0.44815116 -0.51235522 -0.3973184 -0.43477985 -396.65513 0 1496300 -396.65513 -396.65513 -0.0079030108 0.0028319154 0.0021618849 -0.028702833 -396.65513 0 1496400 -396.65513 -396.65513 -0.00022972918 -0.00019557957 -0.00011508795 -0.00037852003 -396.65513 0 1496500 -396.65513 -396.65513 -1.441724e-08 -2.3779698e-08 2.7249899e-08 -4.672192e-08 -396.65513 0 1496600 -396.65513 -396.65513 1.2207848e-08 1.7614027e-08 9.6339057e-09 9.3756127e-09 -396.65513 0 1496643 -396.65513 -396.65513 -1.2135299e-09 -6.7478337e-09 4.6115034e-10 2.6460936e-09 -396.65513 0 Loop time of 1.20547 on 1 procs for 703 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.65356147 -396.655128058 -396.655128058 Force two-norm initial, final = 0.640211 8.054e-12 Force max component initial, final = 0.518204 5.88666e-12 Final line search alpha, max atom move = 1 5.88666e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9885 | 0.9885 | 0.9885 | 0.0 | 82.00 Neigh | 0.077377 | 0.077377 | 0.077377 | 0.0 | 6.42 Comm | 0.036818 | 0.036818 | 0.036818 | 0.0 | 3.05 Output | 0.012378 | 0.012378 | 0.012378 | 0.0 | 1.03 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.06 Other | | 0.08967 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496643 -396.71241 -396.71241 -89.290045 377.2521 -386.60053 -258.5217 -396.71241 0 1496700 -396.71276 -396.71276 7.2046827 1.8978473 12.335541 7.3806601 -396.71276 0 1496800 -396.71277 -396.71277 2.4593013 2.9992272 4.894245 -0.51556835 -396.71277 0 1496900 -396.71277 -396.71277 0.72155916 3.1750196 -1.1660818 0.1557396 -396.71277 0 1497000 -396.71277 -396.71277 0.79894972 0.13656744 1.2980422 0.96223948 -396.71277 0 1497100 -396.71277 -396.71277 -0.0048770332 -0.014263587 -0.003236702 0.0028691891 -396.71277 0 1497200 -396.71277 -396.71277 -0.00048945678 -0.00048324545 -0.00028754037 -0.00069758452 -396.71277 0 1497300 -396.71277 -396.71277 -1.4377643e-06 1.2755921e-05 2.016666e-06 -1.908588e-05 -396.71277 0 1497400 -396.71277 -396.71277 1.0106204e-08 1.7733419e-07 7.0957035e-08 -2.1797262e-07 -396.71277 0 1497419 -396.71277 -396.71277 -3.9192388e-08 -2.364622e-08 3.1952777e-08 -1.2588372e-07 -396.71277 0 Loop time of 1.32675 on 1 procs for 776 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.712405749 -396.712771093 -396.712771093 Force two-norm initial, final = 0.525866 1.16549e-10 Force max component initial, final = 0.337328 1.09845e-10 Final line search alpha, max atom move = 1 1.09845e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1275 | 1.1275 | 1.1275 | 0.0 | 84.98 Neigh | 0.049693 | 0.049693 | 0.049693 | 0.0 | 3.75 Comm | 0.038465 | 0.038465 | 0.038465 | 0.0 | 2.90 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.06 Other | | 0.1101 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1497419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497419 -396.75078 -396.75078 42.498709 522.23314 -359.3292 -35.407822 -396.75078 0 1497500 -396.75093 -396.75093 -3.4174788 -3.7135179 -3.8804208 -2.6584976 -396.75093 0 1497600 -396.75093 -396.75093 -1.237447 -1.1062804 -2.2307132 -0.37534757 -396.75093 0 1497700 -396.75093 -396.75093 -0.12230194 -0.012356384 -1.0105413 0.65599184 -396.75093 0 1497800 -396.75093 -396.75093 0.81094359 0.68628633 1.2962593 0.45028513 -396.75093 0 1497900 -396.75093 -396.75093 -0.0067254364 -0.004954037 -0.001336709 -0.013885563 -396.75093 0 1498000 -396.75093 -396.75093 0.00014919282 0.00015926021 0.00013417244 0.00015414583 -396.75093 0 1498100 -396.75093 -396.75093 -9.2766517e-06 -5.7949355e-06 -1.7636021e-05 -4.3989983e-06 -396.75093 0 1498200 -396.75093 -396.75093 -4.9604084e-08 4.1863244e-08 -2.486037e-07 5.7928199e-08 -396.75093 0 1498257 -396.75093 -396.75093 1.6257771e-09 1.4116213e-09 2.2355632e-09 1.2301467e-09 -396.75093 0 Loop time of 1.14271 on 1 procs for 838 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 = -396.750782792 -396.750930436 -396.750930436 Force two-norm initial, final = 0.554051 3.25169e-12 Force max component initial, final = 0.455645 1.95118e-12 Final line search alpha, max atom move = 1 1.95118e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98048 | 0.98048 | 0.98048 | 0.0 | 85.80 Neigh | 0.0036852 | 0.0036852 | 0.0036852 | 0.0 | 0.32 Comm | 0.021218 | 0.021218 | 0.021218 | 0.0 | 1.86 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.07 Other | | 0.1364 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498257 -396.76564 -396.76564 118.61365 570.02343 -303.74008 89.55761 -396.76564 0 1498300 -396.76582 -396.76582 9.5631682 3.3984256 12.111917 13.179162 -396.76582 0 1498400 -396.76582 -396.76582 -1.6107805 -1.8543581 -3.9738383 0.9958548 -396.76582 0 1498500 -396.76582 -396.76582 -2.0727793 -2.302708 -0.62483287 -3.2907971 -396.76582 0 1498600 -396.76582 -396.76582 -0.061925545 -0.22421086 -0.6074898 0.64592402 -396.76582 0 1498700 -396.76582 -396.76582 -0.0084913351 0.049929857 -0.13158024 0.056176372 -396.76582 0 1498800 -396.76582 -396.76582 -2.4087916e-06 3.9847261e-06 -4.4292976e-05 3.3081875e-05 -396.76582 0 1498900 -396.76582 -396.76582 5.0350138e-07 2.1212974e-07 5.8932458e-07 7.0904981e-07 -396.76582 0 1499000 -396.76582 -396.76582 -1.8810937e-09 -1.0748637e-09 9.3169981e-10 -5.5001171e-09 -396.76582 0 1499033 -396.76582 -396.76582 4.1958954e-09 8.6278392e-09 2.4366258e-09 1.5232211e-09 -396.76582 0 Loop time of 1.125 on 1 procs for 776 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.765635732 -396.765824248 -396.765824248 Force two-norm initial, final = 0.569552 8.16449e-12 Force max component initial, final = 0.497355 7.52576e-12 Final line search alpha, max atom move = 1 7.52576e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95754 | 0.95754 | 0.95754 | 0.0 | 85.12 Neigh | 0.0044577 | 0.0044577 | 0.0044577 | 0.0 | 0.40 Comm | 0.035868 | 0.035868 | 0.035868 | 0.0 | 3.19 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.07 Other | | 0.1262 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1499033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499033 -396.75809 -396.75809 174.50403 559.20399 -249.4191 213.72721 -396.75809 0 1499100 -396.75844 -396.75844 -1.0577059 5.4151971 5.0164055 -13.60472 -396.75844 0 1499200 -396.75844 -396.75844 -2.7186662 -3.9382494 -4.0328432 -0.18490592 -396.75844 0 1499300 -396.75844 -396.75844 -0.33064725 0.030899061 -0.88123071 -0.14161009 -396.75844 0 1499400 -396.75844 -396.75844 0.13627334 0.61168898 -0.43432454 0.23145558 -396.75844 0 1499500 -396.75844 -396.75844 0.00026732792 0.00024852497 0.0002911021 0.00026235668 -396.75844 0 1499520 -396.75844 -396.75844 0.0006416799 0.00065072981 0.0007547039 0.00051960599 -396.75844 0 Loop time of 0.836282 on 1 procs for 487 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.758088865 -396.758443846 -396.758443846 Force two-norm initial, final = 0.568061 9.97399e-07 Force max component initial, final = 0.487958 6.58825e-07 Final line search alpha, max atom move = 1 6.58825e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72338 | 0.72338 | 0.72338 | 0.0 | 86.50 Neigh | 0.008343 | 0.008343 | 0.008343 | 0.0 | 1.00 Comm | 0.013961 | 0.013961 | 0.013961 | 0.0 | 1.67 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.07 Other | | 0.08993 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1499520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499520 -396.72949 -396.72949 184.7787 472.11883 -240.74334 322.96061 -396.72949 0 1499600 -396.73008 -396.73008 4.199163 4.9003099 5.7454405 1.9517386 -396.73008 0 1499700 -396.73009 -396.73009 -0.13616253 0.014058356 0.085578657 -0.50812459 -396.73009 0 1499800 -396.73009 -396.73009 -0.013061433 -0.016106713 -0.016002722 -0.0070748648 -396.73009 0 1499900 -396.73009 -396.73009 0.0001090422 -8.0085405e-05 -1.2787739e-05 0.00041999974 -396.73009 0 1500000 -396.73009 -396.73009 -4.2577542e-08 1.4281722e-07 -1.5646114e-07 -1.140887e-07 -396.73009 0 1500100 -396.73009 -396.73009 2.3547515e-08 8.7788579e-08 -3.5793679e-08 1.8647645e-08 -396.73009 0 1500129 -396.73009 -396.73009 -2.3080273e-08 -3.756452e-08 -2.4314636e-08 -7.3616636e-09 -396.73009 0 Loop time of 0.694033 on 1 procs for 609 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 = -396.729489251 -396.730088159 -396.730088159 Force two-norm initial, final = 0.546167 4.01482e-11 Force max component initial, final = 0.412028 3.27802e-11 Final line search alpha, max atom move = 1 3.27802e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58878 | 0.58878 | 0.58878 | 0.0 | 84.83 Neigh | 0.020987 | 0.020987 | 0.020987 | 0.0 | 3.02 Comm | 0.018993 | 0.018993 | 0.018993 | 0.0 | 2.74 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.09 Other | | 0.0645 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500129 -396.67923 -396.67923 150.18283 311.9023 -262.95427 401.60045 -396.67923 0 1500200 -396.67994 -396.67994 11.040526 14.530599 17.169912 1.4210682 -396.67994 0 1500300 -396.67997 -396.67997 6.6280741 4.4600707 2.91723 12.506922 -396.67997 0 1500400 -396.67999 -396.67999 11.169586 7.6671732 5.4847631 20.356822 -396.67999 0 1500500 -396.68 -396.68 0.48294638 -3.126504 4.5976442 -0.022301037 -396.68 0 1500600 -396.68 -396.68 -0.33305991 -0.3119516 -0.23223183 -0.45499629 -396.68 0 1500700 -396.68 -396.68 -0.17390552 -0.086550709 -0.32162638 -0.11353947 -396.68 0 1500800 -396.68 -396.68 -0.038358264 -0.019513542 -0.029256438 -0.066304812 -396.68 0 1500900 -396.68 -396.68 -2.1462885e-05 -2.385888e-05 -0.00015473771 0.00011420794 -396.68 0 1500985 -396.68 -396.68 1.2770491e-08 6.3136957e-09 1.6194283e-08 1.5803494e-08 -396.68 0 Loop time of 1.70173 on 1 procs for 856 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 = -396.679226804 -396.679996487 -396.679996487 Force two-norm initial, final = 0.506818 3.19002e-11 Force max component initial, final = 0.350543 1.41407e-11 Final line search alpha, max atom move = 1 1.41407e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3843 | 1.3843 | 1.3843 | 0.0 | 81.34 Neigh | 0.11123 | 0.11123 | 0.11123 | 0.0 | 6.54 Comm | 0.056024 | 0.056024 | 0.056024 | 0.0 | 3.29 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.05 Other | | 0.1492 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500985 -396.60583 -396.60583 111.98653 141.90138 -260.31623 454.37442 -396.60583 0 1501000 -396.60652 -396.60652 -64.075083 -99.658207 -214.58229 122.01525 -396.60652 0 1501100 -396.60668 -396.60668 -2.8968079 -8.3810916 -1.1505275 0.84119546 -396.60668 0 1501200 -396.60668 -396.60668 -0.59198921 -0.80805733 -1.2567734 0.28886308 -396.60668 0 1501300 -396.60668 -396.60668 -0.30655471 -0.50367447 -0.16101533 -0.25497432 -396.60668 0 1501400 -396.60668 -396.60668 0.0022236605 -0.084824036 0.025747032 0.065747986 -396.60668 0 1501500 -396.60668 -396.60668 -0.00027327787 0.00081928852 -0.0016337046 -5.4174798e-06 -396.60668 0 1501600 -396.60668 -396.60668 -6.5181747e-07 -7.3631021e-06 -5.3602249e-06 1.0767875e-05 -396.60668 0 1501700 -396.60668 -396.60668 1.5098823e-08 1.1802542e-08 2.2349329e-08 1.1144597e-08 -396.60668 0 1501764 -396.60668 -396.60668 3.998187e-09 7.6405563e-09 8.8172264e-09 -4.4632218e-09 -396.60668 0 Loop time of 1.26105 on 1 procs for 779 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 = -396.605833161 -396.606682538 -396.606682538 Force two-norm initial, final = 0.483002 1.97443e-11 Force max component initial, final = 0.396664 7.69967e-12 Final line search alpha, max atom move = 1 7.69967e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0749 | 1.0749 | 1.0749 | 0.0 | 85.24 Neigh | 0.033631 | 0.033631 | 0.033631 | 0.0 | 2.67 Comm | 0.02331 | 0.02331 | 0.02331 | 0.0 | 1.85 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.06 Other | | 0.1283 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501764 -396.50883 -396.50883 76.813299 -29.706518 -233.08523 493.23165 -396.50883 0 1501800 -396.50972 -396.50972 -0.11288919 35.382478 14.562872 -50.284018 -396.50972 0 1501900 -396.50979 -396.50979 2.9175892 7.1214582 7.4973339 -5.8660246 -396.50979 0 1502000 -396.50979 -396.50979 -0.029459296 -0.27200582 0.20212488 -0.018496948 -396.50979 0 1502100 -396.50979 -396.50979 -0.093648795 0.34128206 -0.98556001 0.36333156 -396.50979 0 1502200 -396.50979 -396.50979 -0.0054401379 0.058081209 -0.0038718372 -0.070529785 -396.50979 0 1502300 -396.50979 -396.50979 -0.0018229041 0.00075537006 -0.0028403844 -0.003383698 -396.50979 0 1502400 -396.50979 -396.50979 -3.7351339e-05 -5.5551926e-05 -1.781977e-05 -3.8682321e-05 -396.50979 0 1502500 -396.50979 -396.50979 2.8895952e-07 -1.5614875e-07 -9.1984097e-06 1.0221437e-05 -396.50979 0 1502580 -396.50979 -396.50979 -2.522893e-08 -3.9791735e-08 -2.8928089e-08 -6.9669663e-09 -396.50979 0 Loop time of 1.35564 on 1 procs for 816 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.508828953 -396.509791115 -396.509791115 Force two-norm initial, final = 0.488593 4.62483e-11 Force max component initial, final = 0.430632 3.47458e-11 Final line search alpha, max atom move = 1 3.47458e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1275 | 1.1275 | 1.1275 | 0.0 | 83.17 Neigh | 0.062175 | 0.062175 | 0.062175 | 0.0 | 4.59 Comm | 0.051641 | 0.051641 | 0.051641 | 0.0 | 3.81 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.06 Other | | 0.1133 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 67 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 : 1502580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502580 -396.39042 -396.39042 73.028349 -174.83406 -187.04134 580.96046 -396.39042 0 1502600 -396.39181 -396.39181 9.1110417 -4.1713196 65.534181 -34.029736 -396.39181 0 1502700 -396.39197 -396.39197 -1.1923556 -1.9424178 -0.1063594 -1.5282895 -396.39197 0 1502800 -396.39198 -396.39198 -1.0494534 -1.4041191 -1.1335394 -0.61070174 -396.39198 0 1502900 -396.39198 -396.39198 0.0093589393 0.035880959 -0.037349389 0.029545249 -396.39198 0 1502941 -396.39198 -396.39198 0.0049020678 0.041843915 0.011299067 -0.038436778 -396.39198 0 Loop time of 0.782723 on 1 procs for 361 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.390421072 -396.391975726 -396.391975726 Force two-norm initial, final = 0.571042 6.78463e-05 Force max component initial, final = 0.507266 3.6545e-05 Final line search alpha, max atom move = 1 3.6545e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66354 | 0.66354 | 0.66354 | 0.0 | 84.77 Neigh | 0.035108 | 0.035108 | 0.035108 | 0.0 | 4.49 Comm | 0.011016 | 0.011016 | 0.011016 | 0.0 | 1.41 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.05 Other | | 0.07258 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1502941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502941 -396.25803 -396.25803 106.7648 -281.53444 -134.26877 736.09762 -396.25803 0 1503000 -396.26109 -396.26109 8.6670181 -24.26706 -11.604143 61.872257 -396.26109 0 1503100 -396.26115 -396.26115 9.2277813 2.3284342 4.814547 20.540363 -396.26115 0 1503200 -396.26116 -396.26116 -0.91258031 5.5166861 -1.3737218 -6.8807053 -396.26116 0 1503300 -396.26116 -396.26116 -0.04108388 -0.060466983 -0.042064237 -0.020720421 -396.26116 0 1503400 -396.26116 -396.26116 -0.011259876 -0.11805081 0.097299057 -0.013027875 -396.26116 0 1503500 -396.26116 -396.26116 -0.01454836 -0.012832476 -0.017345562 -0.013467042 -396.26116 0 1503600 -396.26116 -396.26116 -1.9986e-05 -1.7273631e-05 -6.8226395e-05 2.5542026e-05 -396.26116 0 1503647 -396.26116 -396.26116 4.3425365e-06 4.1508072e-06 3.9851796e-06 4.8916226e-06 -396.26116 0 Loop time of 1.14757 on 1 procs for 706 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.258034766 -396.261155821 -396.261155821 Force two-norm initial, final = 0.724055 7.09755e-08 Force max component initial, final = 0.642785 1.91549e-08 Final line search alpha, max atom move = 1 1.91549e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95883 | 0.95883 | 0.95883 | 0.0 | 83.55 Neigh | 0.075121 | 0.075121 | 0.075121 | 0.0 | 6.55 Comm | 0.034212 | 0.034212 | 0.034212 | 0.0 | 2.98 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.06 Other | | 0.0786 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 99 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503647 -396.12252 -396.12252 96.971874 -371.05963 -98.311575 760.28683 -396.12252 0 1503700 -396.1262 -396.1262 -27.177261 37.805456 -50.684366 -68.652873 -396.1262 0 1503800 -396.12626 -396.12626 -0.74819281 -0.58717534 -1.0391929 -0.61821021 -396.12626 0 1503900 -396.12626 -396.12626 0.0044482265 0.033186764 -0.15432698 0.1344849 -396.12626 0 1504000 -396.12626 -396.12626 4.251735e-06 0.003382802 0.0044624701 -0.0078325169 -396.12626 0 1504100 -396.12626 -396.12626 4.410631e-05 3.5542542e-05 4.6145533e-05 5.0630855e-05 -396.12626 0 1504200 -396.12626 -396.12626 1.8140534e-09 -8.2269798e-09 -2.9760957e-09 1.6645236e-08 -396.12626 0 1504207 -396.12626 -396.12626 8.4239519e-10 -3.6827561e-10 1.2857207e-09 1.6097404e-09 -396.12626 0 Loop time of 0.934383 on 1 procs for 560 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 = -396.122523887 -396.126264184 -396.126264184 Force two-norm initial, final = 0.773318 3.12743e-12 Force max component initial, final = 0.664018 1.40556e-12 Final line search alpha, max atom move = 1 1.40556e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7975 | 0.7975 | 0.7975 | 0.0 | 85.35 Neigh | 0.056896 | 0.056896 | 0.056896 | 0.0 | 6.09 Comm | 0.016845 | 0.016845 | 0.016845 | 0.0 | 1.80 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.06 Other | | 0.06243 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504207 -395.98902 -395.98902 82.823618 -382.92403 -54.288438 685.68332 -395.98902 0 1504300 -395.99235 -395.99235 19.329455 -13.994782 -11.68363 83.666777 -395.99235 0 1504400 -395.99237 -395.99237 9.1364945 5.2484401 9.8990118 12.262032 -395.99237 0 1504500 -395.99237 -395.99237 -0.6790539 -2.4890351 2.0512293 -1.5993559 -395.99237 0 1504600 -395.99237 -395.99237 0.64262151 0.31442365 0.45728171 1.1561592 -395.99237 0 1504700 -395.99237 -395.99237 0.17637007 0.238228 0.3082991 -0.017416876 -395.99237 0 1504800 -395.99237 -395.99237 0.00091224068 -1.1292853e-05 -0.0027705569 0.0055185718 -395.99237 0 1504900 -395.99237 -395.99237 8.7132787e-05 0.00012878498 0.00019003231 -5.7418935e-05 -395.99237 0 1505000 -395.99237 -395.99237 1.4622235e-07 -5.7645814e-08 1.7451891e-07 3.2179394e-07 -395.99237 0 1505075 -395.99237 -395.99237 -5.3736396e-10 1.4782455e-10 -9.3933929e-10 -8.2057712e-10 -395.99237 0 Loop time of 1.22718 on 1 procs for 868 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.989020629 -395.992373325 -395.992373325 Force two-norm initial, final = 0.716331 2.97454e-12 Force max component initial, final = 0.598969 8.20632e-13 Final line search alpha, max atom move = 1 8.20632e-13 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0618 | 1.0618 | 1.0618 | 0.0 | 86.52 Neigh | 0.035381 | 0.035381 | 0.035381 | 0.0 | 2.88 Comm | 0.040959 | 0.040959 | 0.040959 | 0.0 | 3.34 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.07 Other | | 0.08808 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505075 -395.86216 -395.86216 100.15007 -329.31063 -1.4223263 631.18317 -395.86216 0 1505100 -395.86498 -395.86498 -22.14771 -73.023181 21.46625 -14.886201 -395.86498 0 1505200 -395.86519 -395.86519 5.4820897 5.8276198 12.291162 -1.6725129 -395.86519 0 1505300 -395.8652 -395.8652 -2.4321316 -1.4156663 -2.8081398 -3.0725886 -395.8652 0 1505400 -395.8652 -395.8652 -0.14022066 -0.15462185 -0.28525391 0.019213767 -395.8652 0 1505500 -395.8652 -395.8652 0.022848283 0.035424637 0.041753468 -0.0086332546 -395.8652 0 1505600 -395.8652 -395.8652 1.521688e-05 0.00016330335 0.00020725381 -0.00032490652 -395.8652 0 1505700 -395.8652 -395.8652 -6.9227079e-08 3.0670532e-07 3.1859823e-08 -5.4624638e-07 -395.8652 0 1505800 -395.8652 -395.8652 1.3018879e-08 3.6681638e-08 5.4283293e-08 -5.1908295e-08 -395.8652 0 1505900 -395.8652 -395.8652 -1.1112922e-08 -1.0193521e-08 -1.4001153e-08 -9.1440914e-09 -395.8652 0 1505927 -395.8652 -395.8652 6.4237923e-10 3.6769876e-10 3.4650645e-10 1.2129325e-09 -395.8652 0 Loop time of 1.15962 on 1 procs for 852 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 = -395.862163538 -395.865196625 -395.865196625 Force two-norm initial, final = 0.650035 1.56178e-12 Force max component initial, final = 0.551462 1.05958e-12 Final line search alpha, max atom move = 1 1.05958e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0127 | 1.0127 | 1.0127 | 0.0 | 87.33 Neigh | 0.02334 | 0.02334 | 0.02334 | 0.0 | 2.01 Comm | 0.024915 | 0.024915 | 0.024915 | 0.0 | 2.15 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.07 Other | | 0.09762 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505927 -395.74847 -395.74847 127.32859 -256.05132 47.434409 590.60267 -395.74847 0 1506000 -395.75115 -395.75115 -33.322209 -67.052903 -18.392274 -14.521449 -395.75115 0 1506100 -395.75117 -395.75117 -1.4576551 -1.2946841 -1.2780896 -1.8001916 -395.75117 0 1506200 -395.75117 -395.75117 -0.035009422 -0.0086787341 -0.011784818 -0.084564713 -395.75117 0 1506300 -395.75117 -395.75117 0.0030562652 0.0030679457 0.0029410976 0.0031597524 -395.75117 0 1506400 -395.75117 -395.75117 -5.0299922e-07 -1.5469735e-06 1.1061486e-06 -1.0681727e-06 -395.75117 0 1506500 -395.75117 -395.75117 2.4466448e-09 3.3330406e-09 -6.8424072e-09 1.0849301e-08 -395.75117 0 1506518 -395.75117 -395.75117 -4.7748569e-09 -6.9783902e-09 -4.6581209e-09 -2.6880594e-09 -395.75117 0 Loop time of 1.11173 on 1 procs for 591 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.748473609 -395.751171063 -395.751171063 Force two-norm initial, final = 0.590086 8.52168e-12 Force max component initial, final = 0.516117 6.10098e-12 Final line search alpha, max atom move = 1 6.10098e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94045 | 0.94045 | 0.94045 | 0.0 | 84.59 Neigh | 0.035058 | 0.035058 | 0.035058 | 0.0 | 3.15 Comm | 0.030833 | 0.030833 | 0.030833 | 0.0 | 2.77 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.05 Other | | 0.1047 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506518 -395.65369 -395.65369 141.983 -207.15717 86.956369 546.14981 -395.65369 0 1506600 -395.65588 -395.65588 -15.221243 -24.307236 -14.557218 -6.7992742 -395.65588 0 1506700 -395.65591 -395.65591 -0.72258946 -0.83183796 2.449437 -3.7853674 -395.65591 0 1506800 -395.65591 -395.65591 2.120186 2.3905126 2.4997561 1.4702892 -395.65591 0 1506900 -395.65591 -395.65591 0.076107422 0.18853533 -0.076225584 0.11601252 -395.65591 0 1507000 -395.65591 -395.65591 0.0020515202 -0.0055670404 -0.0033685547 0.015090156 -395.65591 0 1507100 -395.65591 -395.65591 -0.0003407953 0.00013716298 -0.00054997758 -0.00060957129 -395.65591 0 1507200 -395.65591 -395.65591 -1.5942226e-06 -2.6084955e-05 -3.8400064e-05 5.970235e-05 -395.65591 0 1507300 -395.65591 -395.65591 3.845393e-08 8.5388318e-08 5.8180539e-08 -2.8207069e-08 -395.65591 0 1507396 -395.65591 -395.65591 -3.1218461e-09 -4.6490104e-09 -3.4189203e-09 -1.2976075e-09 -395.65591 0 Loop time of 1.61606 on 1 procs for 878 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.653685061 -395.655913291 -395.655913291 Force two-norm initial, final = 0.537742 6.29075e-12 Force max component initial, final = 0.47739 4.06544e-12 Final line search alpha, max atom move = 1 4.06544e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3576 | 1.3576 | 1.3576 | 0.0 | 84.01 Neigh | 0.08963 | 0.08963 | 0.08963 | 0.0 | 5.55 Comm | 0.026066 | 0.026066 | 0.026066 | 0.0 | 1.61 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.06 Other | | 0.1416 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507396 -395.58085 -395.58085 106.58091 -255.88468 111.95989 463.66754 -395.58085 0 1507400 -395.58118 -395.58118 -685.00673 -671.66262 -946.52447 -436.83311 -395.58118 0 1507500 -395.58233 -395.58233 -4.2087019 -4.9004364 3.143216 -10.868885 -395.58233 0 1507600 -395.58234 -395.58234 -1.2876321 1.5831051 -2.3638157 -3.0821857 -395.58234 0 1507700 -395.58234 -395.58234 -1.3163009 -3.2614476 -1.0725262 0.38507101 -395.58234 0 1507800 -395.58234 -395.58234 -0.0043019644 -0.009776126 0.011347358 -0.014477125 -395.58234 0 1507900 -395.58234 -395.58234 0.010720617 0.0059836616 0.014941751 0.011236438 -395.58234 0 1508000 -395.58234 -395.58234 -0.0003666264 -0.00050447273 -0.00024658578 -0.00034882069 -395.58234 0 1508087 -395.58234 -395.58234 -4.6793485e-05 -3.7414629e-05 -3.9030814e-05 -6.3935013e-05 -395.58234 0 Loop time of 1.02529 on 1 procs for 691 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.580849836 -395.582342739 -395.582342739 Force two-norm initial, final = 0.487233 7.35085e-08 Force max component initial, final = 0.405401 5.58966e-08 Final line search alpha, max atom move = 1 5.58966e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87943 | 0.87943 | 0.87943 | 0.0 | 85.77 Neigh | 0.023712 | 0.023712 | 0.023712 | 0.0 | 2.31 Comm | 0.019635 | 0.019635 | 0.019635 | 0.0 | 1.92 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.06 Other | | 0.1017 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508087 -395.52935 -395.52935 41.56331 -337.60449 115.7142 346.58022 -395.52935 0 1508100 -395.52991 -395.52991 -8.5077938 -9.7274114 -2.6451445 -13.150825 -395.52991 0 1508200 -395.53011 -395.53011 1.029359 1.9055515 -0.89770661 2.080232 -395.53011 0 1508300 -395.53011 -395.53011 0.78591792 2.1953625 -0.31717872 0.47956994 -395.53011 0 1508400 -395.53011 -395.53011 0.73762517 0.57743743 1.1279755 0.50746257 -395.53011 0 1508500 -395.53011 -395.53011 0.0031906972 0.18707549 0.20526511 -0.38276851 -395.53011 0 1508600 -395.53011 -395.53011 -0.00012676584 -0.0079617648 0.0057506094 0.0018308578 -395.53011 0 1508700 -395.53011 -395.53011 5.6003848e-05 -7.5439932e-05 0.00034470418 -0.0001012527 -395.53011 0 1508769 -395.53011 -395.53011 -2.4973286e-06 -3.1989942e-06 -3.7111739e-06 -5.8181777e-07 -395.53011 0 Loop time of 0.799606 on 1 procs for 682 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.529349207 -395.530107566 -395.530107566 Force two-norm initial, final = 0.441399 4.52221e-09 Force max component initial, final = 0.303096 3.24559e-09 Final line search alpha, max atom move = 1 3.24559e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66929 | 0.66929 | 0.66929 | 0.0 | 83.70 Neigh | 0.035746 | 0.035746 | 0.035746 | 0.0 | 4.47 Comm | 0.019436 | 0.019436 | 0.019436 | 0.0 | 2.43 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.08 Other | | 0.07433 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1508769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508769 -395.49918 -395.49918 30.819553 -241.09715 91.430283 242.12553 -395.49918 0 1508800 -395.49947 -395.49947 3.4851184 -10.481194 -1.1006305 22.037179 -395.49947 0 1508900 -395.4995 -395.4995 -1.0481565 -0.92017486 -1.0741607 -1.150134 -395.4995 0 1509000 -395.4995 -395.4995 -0.69631638 -1.0998672 -0.52379253 -0.46528939 -395.4995 0 1509100 -395.4995 -395.4995 -0.48979106 -0.77111074 -0.28953651 -0.40872594 -395.4995 0 1509200 -395.4995 -395.4995 0.05109214 0.62299187 -0.90733533 0.43761989 -395.4995 0 1509300 -395.4995 -395.4995 -0.00081809312 0.0011614397 -0.033562324 0.029946605 -395.4995 0 1509400 -395.4995 -395.4995 -0.018132906 -0.0039064941 0.0025080107 -0.053000236 -395.4995 0 1509500 -395.4995 -395.4995 0.00038452185 0.00037274114 0.00044251785 0.00033830657 -395.4995 0 1509600 -395.4995 -395.4995 -5.1708674e-07 1.344603e-06 -2.1138007e-06 -7.820626e-07 -395.4995 0 1509689 -395.4995 -395.4995 4.202937e-09 4.2062154e-09 3.7080322e-09 4.6945633e-09 -395.4995 0 Loop time of 1.54038 on 1 procs for 920 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.499179266 -395.499501895 -395.499501895 Force two-norm initial, final = 0.312428 7.06018e-12 Force max component initial, final = 0.211777 4.10583e-12 Final line search alpha, max atom move = 1 4.10583e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3291 | 1.3291 | 1.3291 | 0.0 | 86.28 Neigh | 0.047522 | 0.047522 | 0.047522 | 0.0 | 3.09 Comm | 0.024998 | 0.024998 | 0.024998 | 0.0 | 1.62 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.06 Other | | 0.1377 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509689 -395.49187 -395.49187 35.296822 -45.391354 30.524229 120.75759 -395.49187 0 1509700 -395.49191 -395.49191 -9.4842523 15.351217 -40.769379 -3.034595 -395.49191 0 1509800 -395.49194 -395.49194 -0.028144473 -1.7104583 -1.0826613 2.7086862 -395.49194 0 1509900 -395.49194 -395.49194 -0.82192801 0.39400824 -2.0924241 -0.7673682 -395.49194 0 1510000 -395.49194 -395.49194 0.93690652 1.3621727 0.7211404 0.72740651 -395.49194 0 1510100 -395.49194 -395.49194 -0.9646568 -0.39980553 -0.96335032 -1.5308146 -395.49194 0 1510200 -395.49194 -395.49194 0.00040467593 0.00075283544 -0.00049410903 0.00095530139 -395.49194 0 1510300 -395.49194 -395.49194 0.00063476855 0.00043631137 0.00052112884 0.00094686543 -395.49194 0 1510400 -395.49194 -395.49194 -9.058228e-05 -0.00010612025 -7.4332636e-05 -9.1293953e-05 -395.49194 0 1510500 -395.49194 -395.49194 1.8231767e-08 2.082693e-08 1.6495044e-08 1.7373327e-08 -395.49194 0 1510600 -395.49194 -395.49194 1.817236e-08 1.387767e-08 4.1955933e-08 -1.3165239e-09 -395.49194 0 1510657 -395.49194 -395.49194 -2.3409243e-09 -2.2358893e-09 1.7430274e-09 -6.5299109e-09 -395.49194 0 Loop time of 1.05692 on 1 procs for 968 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 = -395.491871294 -395.491937373 -395.491937373 Force two-norm initial, final = 0.117258 6.97819e-12 Force max component initial, final = 0.105632 5.71188e-12 Final line search alpha, max atom move = 1 5.71188e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91937 | 0.91937 | 0.91937 | 0.0 | 86.99 Neigh | 0.013926 | 0.013926 | 0.013926 | 0.0 | 1.32 Comm | 0.025676 | 0.025676 | 0.025676 | 0.0 | 2.43 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.09 Other | | 0.09683 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1510657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510657 -395.50789 -395.50789 27.361637 154.64554 -42.776105 -29.784522 -395.50789 0 1510700 -395.50794 -395.50794 2.759003 -9.1615179 8.2337488 9.2047782 -395.50794 0 1510800 -395.50795 -395.50795 -0.47063988 0.20376004 -0.23511442 -1.3805653 -395.50795 0 1510900 -395.50795 -395.50795 -0.15490809 -0.2387438 -0.22120606 -0.0047744216 -395.50795 0 1511000 -395.50795 -395.50795 -0.10137071 -0.12588983 0.028079431 -0.20630171 -395.50795 0 1511100 -395.50795 -395.50795 -0.001046249 -0.00016977312 0.0035350593 -0.0065040331 -395.50795 0 1511200 -395.50795 -395.50795 -0.0001897868 -0.0023850923 0.0012776556 0.00053807632 -395.50795 0 1511300 -395.50795 -395.50795 -1.0842574e-06 -6.5430225e-06 -5.741503e-06 9.0317534e-06 -395.50795 0 1511400 -395.50795 -395.50795 -9.1492969e-07 -4.498293e-06 2.3998183e-06 -6.4631434e-07 -395.50795 0 1511500 -395.50795 -395.50795 9.2607165e-09 1.9162549e-08 -1.4658051e-08 2.3277652e-08 -395.50795 0 1511577 -395.50795 -395.50795 -2.1956323e-09 -5.0937959e-09 -6.6539259e-09 5.1608249e-09 -395.50795 0 Loop time of 1.64486 on 1 procs for 920 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.507893927 -395.507945462 -395.507945462 Force two-norm initial, final = 0.144247 1.06702e-11 Force max component initial, final = 0.135283 5.82115e-12 Final line search alpha, max atom move = 1 5.82115e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4374 | 1.4374 | 1.4374 | 0.0 | 87.39 Neigh | 0.009316 | 0.009316 | 0.009316 | 0.0 | 0.57 Comm | 0.035606 | 0.035606 | 0.035606 | 0.0 | 2.16 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.015994 | 0.015994 | 0.015994 | 0.0 | 0.97 Other | | 0.1463 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1511577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511577 -395.54661 -395.54661 3.9476614 293.14365 -82.054374 -199.24629 -395.54661 0 1511600 -395.54688 -395.54688 -8.5079127 11.61909 -29.077389 -8.0654399 -395.54688 0 1511700 -395.54696 -395.54696 -5.0084461 0.12864488 -7.1163014 -8.0376817 -395.54696 0 1511800 -395.54696 -395.54696 -2.6028817 -1.3950665 -2.3966901 -4.0168886 -395.54696 0 1511900 -395.54697 -395.54697 -2.2673386 -4.2197084 -1.8318556 -0.75045196 -395.54697 0 1512000 -395.54697 -395.54697 -0.027302786 -0.20720429 -0.10660522 0.23190115 -395.54697 0 1512100 -395.54697 -395.54697 0.55393634 0.33289889 0.43865474 0.89025539 -395.54697 0 1512200 -395.54697 -395.54697 0.0041670064 0.18649759 -0.087706648 -0.086289926 -395.54697 0 1512300 -395.54697 -395.54697 -0.047327135 -0.0083528473 -0.020608743 -0.11301982 -395.54697 0 1512400 -395.54697 -395.54697 -4.9593157e-06 3.2323934e-05 -5.2526534e-05 5.3246526e-06 -395.54697 0 1512498 -395.54697 -395.54697 1.4614321e-09 1.2108859e-07 -1.3726285e-07 2.0558558e-08 -395.54697 0 Loop time of 1.32418 on 1 procs for 921 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 = -395.546613002 -395.546968411 -395.546968411 Force two-norm initial, final = 0.322365 3.59352e-10 Force max component initial, final = 0.25644 1.2008e-10 Final line search alpha, max atom move = 1 1.2008e-10 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1649 | 1.1649 | 1.1649 | 0.0 | 87.97 Neigh | 0.030014 | 0.030014 | 0.030014 | 0.0 | 2.27 Comm | 0.025791 | 0.025791 | 0.025791 | 0.0 | 1.95 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.07 Other | | 0.1023 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 64 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 : 1512498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512498 -395.60769 -395.60769 -73.900566 273.47086 -91.763559 -403.409 -395.60769 0 1512500 -395.60777 -395.60777 -45.280305 -53.129944 -72.711309 -9.9996613 -395.60777 0 1512600 -395.60878 -395.60878 10.919127 32.800369 16.055226 -16.098213 -395.60878 0 1512700 -395.60881 -395.60881 3.1087033 6.3309968 0.080884631 2.9142284 -395.60881 0 1512800 -395.60882 -395.60882 1.7949585 0.9904097 1.7070331 2.6874328 -395.60882 0 1512900 -395.60882 -395.60882 0.34899327 1.5180167 -0.19883597 -0.27220087 -395.60882 0 1513000 -395.60882 -395.60882 0.062972279 0.065275785 0.062380022 0.06126103 -395.60882 0 1513100 -395.60882 -395.60882 0.00025602218 -0.0006629138 0.00084076992 0.00059021041 -395.60882 0 1513105 -395.60882 -395.60882 3.4969501e-07 -6.28706e-05 0.00011545127 -5.1531583e-05 -395.60882 0 Loop time of 1.12115 on 1 procs for 607 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.607692652 -395.608817804 -395.608817804 Force two-norm initial, final = 0.443602 1.75821e-07 Force max component initial, final = 0.352872 1.00978e-07 Final line search alpha, max atom move = 1 1.00978e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94989 | 0.94989 | 0.94989 | 0.0 | 84.72 Neigh | 0.052281 | 0.052281 | 0.052281 | 0.0 | 4.66 Comm | 0.022894 | 0.022894 | 0.022894 | 0.0 | 2.04 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.06 Other | | 0.09528 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513105 -395.69305 -395.69305 -180.21858 148.93894 -80.497383 -609.09729 -395.69305 0 1513200 -395.69537 -395.69537 6.0278993 7.1323086 7.3060742 3.645315 -395.69537 0 1513300 -395.69539 -395.69539 -0.34961608 2.898013 -0.26031502 -3.6865462 -395.69539 0 1513400 -395.69539 -395.69539 -0.13621677 0.073678452 -0.74309875 0.26076998 -395.69539 0 1513500 -395.69539 -395.69539 -0.091317045 -0.14296357 -0.19672671 0.065739141 -395.69539 0 1513600 -395.69539 -395.69539 -0.0008761353 -0.0018814037 -0.0020787818 0.0013317796 -395.69539 0 1513700 -395.69539 -395.69539 7.1814613e-06 2.4781887e-05 3.1866008e-06 -6.4241039e-06 -395.69539 0 1513800 -395.69539 -395.69539 -1.5386462e-06 -7.8077692e-06 7.3945448e-07 2.4523762e-06 -395.69539 0 1513900 -395.69539 -395.69539 1.9491583e-08 -1.1216243e-08 6.6567961e-08 3.1230305e-09 -395.69539 0 1513929 -395.69539 -395.69539 -3.0696993e-08 -1.26865e-07 2.3628964e-08 1.1145058e-08 -395.69539 0 Loop time of 0.830417 on 1 procs for 824 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.693051852 -395.695387017 -395.695387017 Force two-norm initial, final = 0.570171 1.13926e-10 Force max component initial, final = 0.532692 1.10904e-10 Final line search alpha, max atom move = 1 1.10904e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70552 | 0.70552 | 0.70552 | 0.0 | 84.96 Neigh | 0.028358 | 0.028358 | 0.028358 | 0.0 | 3.41 Comm | 0.023996 | 0.023996 | 0.023996 | 0.0 | 2.89 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.09 Other | | 0.07161 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513929 -395.80341 -395.80341 -211.11619 146.43095 -52.818411 -726.96111 -395.80341 0 1514000 -395.8066 -395.8066 67.915911 68.487368 62.169478 73.090885 -395.8066 0 1514100 -395.8066 -395.8066 1.1469663 0.87822503 1.4866321 1.0760419 -395.8066 0 1514200 -395.8066 -395.8066 0.26635394 0.14721572 0.29146811 0.360378 -395.8066 0 1514300 -395.8066 -395.8066 0.020187611 -0.018621154 0.062732723 0.016451265 -395.8066 0 1514400 -395.8066 -395.8066 7.0634842e-05 1.89808e-05 -0.00010276608 0.00029568981 -395.8066 0 1514500 -395.8066 -395.8066 8.9532994e-08 7.6428692e-08 1.1897914e-07 7.3191154e-08 -395.8066 0 1514536 -395.8066 -395.8066 -1.4717867e-08 -1.5381561e-08 -5.9064777e-09 -2.2865562e-08 -395.8066 0 Loop time of 0.668378 on 1 procs for 607 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.803410263 -395.806603519 -395.806603519 Force two-norm initial, final = 0.672366 3.15507e-11 Force max component initial, final = 0.635574 1.99928e-11 Final line search alpha, max atom move = 1 1.99928e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55668 | 0.55668 | 0.55668 | 0.0 | 83.29 Neigh | 0.038991 | 0.038991 | 0.038991 | 0.0 | 5.83 Comm | 0.01798 | 0.01798 | 0.01798 | 0.0 | 2.69 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.09 Other | | 0.05402 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1514536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514536 -395.93418 -395.93418 -180.47202 235.27282 -12.918663 -763.77022 -395.93418 0 1514600 -395.93761 -395.93761 16.929374 2.5604406 16.938558 31.289124 -395.93761 0 1514700 -395.93768 -395.93768 0.51545221 1.1239156 0.078925985 0.34351509 -395.93768 0 1514800 -395.93768 -395.93768 -0.45756621 -0.75408329 -0.36287597 -0.25573936 -395.93768 0 1514900 -395.93768 -395.93768 0.0025025024 0.020049158 -0.0073562785 -0.0051853722 -395.93768 0 1514901 -395.93768 -395.93768 -0.035564393 -0.10178183 -0.0037426237 -0.0011687232 -395.93768 0 Loop time of 0.354243 on 1 procs for 365 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.934181367 -395.937681585 -395.937681585 Force two-norm initial, final = 0.72418 9.71216e-05 Force max component initial, final = 0.66754 8.89168e-05 Final line search alpha, max atom move = 1 8.89168e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28952 | 0.28952 | 0.28952 | 0.0 | 81.73 Neigh | 0.024483 | 0.024483 | 0.024483 | 0.0 | 6.91 Comm | 0.010744 | 0.010744 | 0.010744 | 0.0 | 3.03 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.10 Other | | 0.02904 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 58 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 : 1514901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514901 -396.07734 -396.07734 -126.39115 342.9313 34.679915 -756.78467 -396.07734 0 1515000 -396.08083 -396.08083 36.297059 5.2306245 22.739743 80.920808 -396.08083 0 1515100 -396.08084 -396.08084 1.3321093 1.3151608 1.6800828 1.0010842 -396.08084 0 1515200 -396.08084 -396.08084 1.6368072 0.58105652 0.94987361 3.3794913 -396.08084 0 1515300 -396.08084 -396.08084 -0.013917613 0.058978445 -0.12989385 0.029162572 -396.08084 0 1515400 -396.08084 -396.08084 -0.0057461375 -0.082359495 0.0051008477 0.060020235 -396.08084 0 1515500 -396.08084 -396.08084 -0.00036200089 -0.0050608737 -0.028808641 0.032783512 -396.08084 0 1515600 -396.08084 -396.08084 0.21029561 0.19701446 0.26821613 0.16565623 -396.08084 0 1515690 -396.08084 -396.08084 7.9270872e-06 1.114218e-05 6.5985291e-05 -5.3346209e-05 -396.08084 0 Loop time of 1.51993 on 1 procs for 789 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.077336365 -396.080840813 -396.080840813 Force two-norm initial, final = 0.753683 3.35932e-07 Force max component initial, final = 0.661259 7.87593e-08 Final line search alpha, max atom move = 1 7.87593e-08 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3486 | 1.3486 | 1.3486 | 0.0 | 88.73 Neigh | 0.034813 | 0.034813 | 0.034813 | 0.0 | 2.29 Comm | 0.022622 | 0.022622 | 0.022622 | 0.0 | 1.49 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.05 Other | | 0.1129 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515690 -396.22419 -396.22419 -86.346057 409.96926 81.521954 -750.52939 -396.22419 0 1515700 -396.22707 -396.22707 -460.56528 -535.70816 -268.87523 -577.11244 -396.22707 0 1515800 -396.22769 -396.22769 14.925784 22.269988 14.715368 7.7919953 -396.22769 0 1515900 -396.22769 -396.22769 -0.79520037 0.29962227 -1.5353862 -1.1498372 -396.22769 0 1516000 -396.22769 -396.22769 -0.23547455 -0.21307452 -0.25546453 -0.2378846 -396.22769 0 1516100 -396.22769 -396.22769 0.039694065 0.044735936 -0.099995701 0.17434196 -396.22769 0 1516200 -396.22769 -396.22769 0.036347337 -0.054343851 0.23890205 -0.075516193 -396.22769 0 1516300 -396.22769 -396.22769 0.026667937 0.013964405 0.033382043 0.032657361 -396.22769 0 1516400 -396.22769 -396.22769 0.0017851588 0.0015718037 0.001476224 0.0023074486 -396.22769 0 1516500 -396.22769 -396.22769 -3.0177723e-06 -3.2199622e-06 -2.9663844e-06 -2.8669703e-06 -396.22769 0 1516600 -396.22769 -396.22769 1.0001997e-08 1.3996657e-08 3.7707307e-09 1.2238603e-08 -396.22769 0 1516700 -396.22769 -396.22769 6.4075064e-09 5.4777908e-10 6.1696157e-09 1.2505124e-08 -396.22769 0 1516746 -396.22769 -396.22769 5.1597262e-09 1.1180714e-08 1.010443e-08 -5.8059661e-09 -396.22769 0 Loop time of 1.40658 on 1 procs for 1056 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 = -396.224190962 -396.227694941 -396.227694941 Force two-norm initial, final = 0.778048 1.41824e-11 Force max component initial, final = 0.65567 9.76317e-12 Final line search alpha, max atom move = 1 9.76317e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1541 | 1.1541 | 1.1541 | 0.0 | 82.05 Neigh | 0.061047 | 0.061047 | 0.061047 | 0.0 | 4.34 Comm | 0.058851 | 0.058851 | 0.058851 | 0.0 | 4.18 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.0012116 | 0.0012116 | 0.0012116 | 0.0 | 0.09 Other | | 0.1311 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 58 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 : 1516746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516746 -396.36785 -396.36785 -105.02068 366.96807 110.46726 -792.49737 -396.36785 0 1516800 -396.37146 -396.37146 -58.551076 -105.69063 -31.22959 -38.733011 -396.37146 0 1516900 -396.3715 -396.3715 -0.71569618 0.19584586 -2.6026811 0.25974674 -396.3715 0 1517000 -396.3715 -396.3715 0.49823761 0.35009726 0.63992872 0.50468685 -396.3715 0 1517100 -396.3715 -396.3715 -0.18444077 -0.2039621 -0.19059576 -0.15876446 -396.3715 0 1517200 -396.3715 -396.3715 2.4270178e-05 3.8490406e-05 -0.00012727176 0.00016159189 -396.3715 0 1517296 -396.3715 -396.3715 3.9293697e-08 -3.20215e-08 -1.6914577e-07 3.1904836e-07 -396.3715 0 Loop time of 0.970777 on 1 procs for 550 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 = -396.3678533 -396.371498705 -396.371498705 Force two-norm initial, final = 0.797134 3.25807e-10 Force max component initial, final = 0.692241 2.78767e-10 Final line search alpha, max atom move = 1 2.78767e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76507 | 0.76507 | 0.76507 | 0.0 | 78.81 Neigh | 0.035707 | 0.035707 | 0.035707 | 0.0 | 3.68 Comm | 0.064808 | 0.064808 | 0.064808 | 0.0 | 6.68 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.06 Other | | 0.1045 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517296 -396.50257 -396.50257 -114.76543 253.95817 147.37903 -745.63349 -396.50257 0 1517300 -396.50419 -396.50419 402.09076 239.14171 783.94881 183.18176 -396.50419 0 1517400 -396.50508 -396.50508 -0.57902701 -1.5395865 -0.4447699 0.24727534 -396.50508 0 1517500 -396.50508 -396.50508 -1.6017544 -2.4176618 -0.56057049 -1.8270311 -396.50508 0 1517600 -396.50508 -396.50508 -0.075693338 -0.12343814 -0.051570011 -0.052071862 -396.50508 0 1517700 -396.50508 -396.50508 4.994755e-07 5.2466079e-06 -0.00022174525 0.00021799707 -396.50508 0 1517800 -396.50508 -396.50508 1.5442141e-06 1.8233955e-06 1.234921e-06 1.5743258e-06 -396.50508 0 1517893 -396.50508 -396.50508 -6.9296535e-10 -4.5306653e-09 2.7176667e-09 -2.6589741e-10 -396.50508 0 Loop time of 0.679318 on 1 procs for 597 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.502568279 -396.505083594 -396.505083594 Force two-norm initial, final = 0.721373 5.79363e-12 Force max component initial, final = 0.651219 3.95564e-12 Final line search alpha, max atom move = 1 3.95564e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57032 | 0.57032 | 0.57032 | 0.0 | 83.95 Neigh | 0.025921 | 0.025921 | 0.025921 | 0.0 | 3.82 Comm | 0.017112 | 0.017112 | 0.017112 | 0.0 | 2.52 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.08 Other | | 0.06529 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 51 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517893 -396.61774 -396.61774 -94.804405 133.73494 203.63858 -621.78674 -396.61774 0 1517900 -396.61868 -396.61868 37.62299 28.87396 44.836407 39.158604 -396.61868 0 1518000 -396.61913 -396.61913 6.9533627 -4.7516718 17.536718 8.0750418 -396.61913 0 1518100 -396.61915 -396.61915 8.6545539 6.9196046 11.016492 8.027565 -396.61915 0 1518200 -396.61915 -396.61915 1.3811903 1.5759858 0.25362856 2.3139564 -396.61915 0 1518300 -396.61915 -396.61915 -0.16340483 -0.068326192 -0.22308517 -0.19880314 -396.61915 0 1518400 -396.61915 -396.61915 -0.00097228916 -0.0012213147 0.029368041 -0.031063594 -396.61915 0 1518500 -396.61915 -396.61915 -0.0056426792 -0.0055973732 -0.0025286536 -0.0088020107 -396.61915 0 1518600 -396.61915 -396.61915 0.00010808458 0.00010693412 0.00010706638 0.00011025324 -396.61915 0 1518696 -396.61915 -396.61915 3.9453237e-07 4.4204145e-07 5.2633346e-07 2.152222e-07 -396.61915 0 Loop time of 1.56077 on 1 procs for 803 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.617739268 -396.619150159 -396.619150159 Force two-norm initial, final = 0.595754 6.29636e-10 Force max component initial, final = 0.542997 4.59547e-10 Final line search alpha, max atom move = 1 4.59547e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2428 | 1.2428 | 1.2428 | 0.0 | 79.63 Neigh | 0.11408 | 0.11408 | 0.11408 | 0.0 | 7.31 Comm | 0.037616 | 0.037616 | 0.037616 | 0.0 | 2.41 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.05 Other | | 0.1653 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518696 -396.70763 -396.70763 -108.89057 -25.568839 238.25954 -539.36243 -396.70763 0 1518700 -396.708 -396.708 -414.2042 -21.464903 -466.34503 -754.80268 -396.708 0 1518800 -396.70868 -396.70868 6.8540667 8.5883783 6.5038856 5.469936 -396.70868 0 1518900 -396.70869 -396.70869 -0.4351344 -2.0953012 1.1479211 -0.35802306 -396.70869 0 1519000 -396.70869 -396.70869 -0.30221255 -0.98478679 1.091595 -1.0134459 -396.70869 0 1519100 -396.70869 -396.70869 0.00082740238 -0.034902153 0.02179248 0.01559188 -396.70869 0 1519200 -396.70869 -396.70869 -3.9386083e-05 3.7002768e-05 -0.00020855336 5.3392337e-05 -396.70869 0 1519300 -396.70869 -396.70869 1.7105696e-08 -5.6730485e-07 8.2881091e-07 -2.1018897e-07 -396.70869 0 1519400 -396.70869 -396.70869 2.1557196e-08 8.2194456e-09 4.3021037e-08 1.3431107e-08 -396.70869 0 1519431 -396.70869 -396.70869 -1.7023013e-10 -1.5481001e-09 -1.1154907e-09 2.1529004e-09 -396.70869 0 Loop time of 0.943576 on 1 procs for 735 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.707627239 -396.708685816 -396.708685816 Force two-norm initial, final = 0.5245 3.52568e-12 Force max component initial, final = 0.470978 1.88032e-12 Final line search alpha, max atom move = 1 1.88032e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79654 | 0.79654 | 0.79654 | 0.0 | 84.42 Neigh | 0.028295 | 0.028295 | 0.028295 | 0.0 | 3.00 Comm | 0.023755 | 0.023755 | 0.023755 | 0.0 | 2.52 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.09 Other | | 0.09395 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519431 -396.77214 -396.77214 -138.72343 -193.7356 246.36924 -468.80392 -396.77214 0 1519500 -396.77297 -396.77297 21.605404 39.765202 -2.1314905 27.182501 -396.77297 0 1519600 -396.77304 -396.77304 -10.75541 -20.036294 -9.7970751 -2.4328592 -396.77304 0 1519700 -396.77306 -396.77306 -0.27429668 -0.57436376 -0.33353814 0.085011873 -396.77306 0 1519800 -396.77306 -396.77306 0.00050952909 -0.020695535 -0.049996415 0.072220538 -396.77306 0 1519900 -396.77306 -396.77306 7.1693472e-05 9.7747352e-05 4.5865892e-05 7.1467172e-05 -396.77306 0 1520000 -396.77306 -396.77306 1.3549475e-06 1.1961824e-06 1.3078702e-06 1.5607898e-06 -396.77306 0 1520100 -396.77306 -396.77306 -3.2449955e-08 -2.1706999e-08 -4.4811545e-08 -3.0831323e-08 -396.77306 0 1520152 -396.77306 -396.77306 -5.9808116e-09 1.7381323e-09 -1.0178541e-08 -9.5020258e-09 -396.77306 0 Loop time of 0.763668 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 = energy tolerance Energy initial, next-to-last, final = -396.772144227 -396.773057547 -396.773057547 Force two-norm initial, final = 0.49996 1.24422e-11 Force max component initial, final = 0.409325 8.88406e-12 Final line search alpha, max atom move = 1 8.88406e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61313 | 0.61313 | 0.61313 | 0.0 | 80.29 Neigh | 0.056923 | 0.056923 | 0.056923 | 0.0 | 7.45 Comm | 0.024406 | 0.024406 | 0.024406 | 0.0 | 3.20 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.10 Other | | 0.06832 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520152 -396.81316 -396.81316 -169.57755 -355.92983 222.7394 -375.54221 -396.81316 0 1520200 -396.81383 -396.81383 43.991317 41.143587 9.1816822 81.648681 -396.81383 0 1520300 -396.81386 -396.81386 -0.94301141 -2.4955212 -1.5635762 1.2300632 -396.81386 0 1520400 -396.81386 -396.81386 0.076576447 0.83832966 -0.22597795 -0.38262236 -396.81386 0 1520500 -396.81386 -396.81386 -0.31784741 -0.75672098 0.50988956 -0.70671081 -396.81386 0 1520600 -396.81386 -396.81386 0.0005104422 -0.00045307595 -0.00033872379 0.0023231264 -396.81386 0 1520607 -396.81386 -396.81386 0.0073977701 0.0072926842 0.0084743889 0.0064262373 -396.81386 0 Loop time of 0.848874 on 1 procs for 455 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.813160772 -396.813862215 -396.813862215 Force two-norm initial, final = 0.497603 1.49573e-05 Force max component initial, final = 0.327853 7.39539e-06 Final line search alpha, max atom move = 1 7.39539e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72899 | 0.72899 | 0.72899 | 0.0 | 85.88 Neigh | 0.021552 | 0.021552 | 0.021552 | 0.0 | 2.54 Comm | 0.029449 | 0.029449 | 0.029449 | 0.0 | 3.47 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.05 Other | | 0.06832 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520607 -396.83272 -396.83272 -173.47304 -469.42949 196.98832 -247.97795 -396.83272 0 1520700 -396.83312 -396.83312 2.3051767 3.8848332 6.4349237 -3.4042269 -396.83312 0 1520800 -396.83313 -396.83313 0.61676467 2.0518004 -1.4537122 1.2522058 -396.83313 0 1520900 -396.83313 -396.83313 1.4374809 0.74415256 2.7218565 0.84643378 -396.83313 0 1521000 -396.83313 -396.83313 0.57959008 1.5650459 0.40888545 -0.23516113 -396.83313 0 1521100 -396.83313 -396.83313 0.021944173 0.049665435 0.027048985 -0.010881901 -396.83313 0 1521200 -396.83313 -396.83313 0.17123956 0.1051851 0.17394827 0.23458531 -396.83313 0 1521223 -396.83313 -396.83313 -0.0046700126 0.001807295 -0.0059366177 -0.0098807151 -396.83313 0 Loop time of 0.905836 on 1 procs for 616 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.832721485 -396.833130408 -396.833130408 Force two-norm initial, final = 0.497844 1.73228e-05 Force max component initial, final = 0.409755 8.62433e-06 Final line search alpha, max atom move = 1 8.62433e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75539 | 0.75539 | 0.75539 | 0.0 | 83.39 Neigh | 0.064248 | 0.064248 | 0.064248 | 0.0 | 7.09 Comm | 0.021356 | 0.021356 | 0.021356 | 0.0 | 2.36 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.08 Other | | 0.064 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521223 -396.83081 -396.83081 -113.38926 -487.4018 228.06515 -80.831123 -396.83081 0 1521300 -396.83097 -396.83097 -0.29255427 -0.44930859 -0.11109898 -0.31725523 -396.83097 0 1521400 -396.83098 -396.83098 0.009219999 0.68732096 -0.57283033 -0.08683063 -396.83098 0 1521500 -396.83098 -396.83098 0.037629566 0.039187484 0.047893367 0.025807845 -396.83098 0 1521600 -396.83098 -396.83098 -9.569653e-07 -0.00043119442 0.00096986743 -0.00054154391 -396.83098 0 1521700 -396.83098 -396.83098 -1.7537377e-07 -1.3456871e-06 7.4035453e-07 7.9211291e-08 -396.83098 0 1521790 -396.83098 -396.83098 3.3916668e-09 -1.2691987e-09 -5.7355286e-09 1.7179728e-08 -396.83098 0 Loop time of 1.05022 on 1 procs for 567 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.830809207 -396.830975966 -396.830975966 Force two-norm initial, final = 0.476096 1.63471e-11 Force max component initial, final = 0.425383 1.49926e-11 Final line search alpha, max atom move = 1 1.49926e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88592 | 0.88592 | 0.88592 | 0.0 | 84.36 Neigh | 0.0071135 | 0.0071135 | 0.0071135 | 0.0 | 0.68 Comm | 0.027612 | 0.027612 | 0.027612 | 0.0 | 2.63 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.05 Other | | 0.1289 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1521790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521790 -396.80565 -396.80565 -28.485287 -445.24183 285.60801 74.177962 -396.80565 0 1521800 -396.80576 -396.80576 -11.681014 15.886502 -20.854326 -30.075217 -396.80576 0 1521900 -396.80577 -396.80577 0.54590581 1.8956343 -0.39616622 0.13824932 -396.80577 0 1522000 -396.80577 -396.80577 -0.080607303 -1.9992087 2.0149546 -0.25756778 -396.80577 0 1522100 -396.80577 -396.80577 0.07860765 0.014565561 0.15256309 0.0686943 -396.80577 0 1522200 -396.80577 -396.80577 0.0035909466 -0.0046547664 0.011992855 0.0034347514 -396.80577 0 1522300 -396.80577 -396.80577 1.6921333e-05 1.4589393e-05 1.9344525e-05 1.683008e-05 -396.80577 0 1522400 -396.80577 -396.80577 5.3703965e-08 4.389902e-08 5.6071471e-08 6.1141403e-08 -396.80577 0 1522500 -396.80577 -396.80577 -1.0473691e-10 4.1100466e-10 6.6390823e-09 -7.3642977e-09 -396.80577 0 1522514 -396.80577 -396.80577 -1.4761931e-08 -1.2392688e-08 -1.7153008e-08 -1.4740097e-08 -396.80577 0 Loop time of 0.842367 on 1 procs for 724 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.805654131 -396.80576841 -396.80576841 Force two-norm initial, final = 0.466348 2.25639e-11 Force max component initial, final = 0.388556 1.49651e-11 Final line search alpha, max atom move = 1 1.49651e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71728 | 0.71728 | 0.71728 | 0.0 | 85.15 Neigh | 0.0060861 | 0.0060861 | 0.0060861 | 0.0 | 0.72 Comm | 0.019851 | 0.019851 | 0.019851 | 0.0 | 2.36 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.09 Other | | 0.09827 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522514 -396.85483 -396.85483 -170.59937 -93.484651 -93.179467 -325.13399 -396.85483 0 1522600 -396.8551 -396.8551 -1.1210405 -3.9596946 -0.66177503 1.258348 -396.8551 0 1522700 -396.85511 -396.85511 -0.79007085 -0.81066153 -0.52486645 -1.0346846 -396.85511 0 1522800 -396.85511 -396.85511 0.0027537801 0.0008647256 0.0072435099 0.00015310476 -396.85511 0 1522900 -396.85511 -396.85511 -0.00037148335 0.0049789564 -0.0035919858 -0.0025014207 -396.85511 0 1523000 -396.85511 -396.85511 3.6921987e-08 -1.0075443e-08 2.7292767e-08 9.3548637e-08 -396.85511 0 1523026 -396.85511 -396.85511 -7.7840106e-09 8.2261075e-10 -7.9023575e-09 -1.6272285e-08 -396.85511 0 Loop time of 0.685539 on 1 procs for 512 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 = -396.854833264 -396.855106781 -396.855106781 Force two-norm initial, final = 0.311105 1.95663e-11 Force max component initial, final = 0.283734 1.42004e-11 Final line search alpha, max atom move = 1 1.42004e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60506 | 0.60506 | 0.60506 | 0.0 | 88.26 Neigh | 0.01539 | 0.01539 | 0.01539 | 0.0 | 2.24 Comm | 0.016314 | 0.016314 | 0.016314 | 0.0 | 2.38 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.07 Other | | 0.04816 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1523026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523026 -396.81195 -396.81195 110.47652 -315.41964 396.69689 250.1523 -396.81195 0 1523100 -396.81218 -396.81218 -0.31342357 -0.72593513 -0.2298655 0.015529915 -396.81218 0 1523200 -396.81218 -396.81218 0.95427463 1.1478472 1.1720893 0.54288738 -396.81218 0 1523300 -396.81218 -396.81218 0.71228093 0.97167747 0.52776944 0.63739589 -396.81218 0 1523400 -396.81218 -396.81218 0.00166649 -0.0079408824 -0.020615731 0.033556083 -396.81218 0 1523500 -396.81218 -396.81218 -8.2758223e-06 4.1296356e-06 -2.0943721e-05 -8.0133815e-06 -396.81218 0 1523561 -396.81218 -396.81218 2.0784766e-09 1.4147472e-07 -8.3620303e-08 -5.1618984e-08 -396.81218 0 Loop time of 0.886598 on 1 procs for 535 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.811950923 -396.812183112 -396.812183112 Force two-norm initial, final = 0.494662 2.46524e-10 Force max component initial, final = 0.346147 1.23491e-10 Final line search alpha, max atom move = 1 1.23491e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77374 | 0.77374 | 0.77374 | 0.0 | 87.27 Neigh | 0.010701 | 0.010701 | 0.010701 | 0.0 | 1.21 Comm | 0.027364 | 0.027364 | 0.027364 | 0.0 | 3.09 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.06 Other | | 0.07418 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1523561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523561 -396.75085 -396.75085 251.28731 -154.07939 405.79669 502.14463 -396.75085 0 1523600 -396.75169 -396.75169 -12.389145 -23.942543 -16.206939 2.982046 -396.75169 0 1523700 -396.75174 -396.75174 1.4059259 1.1999732 1.3237259 1.6940788 -396.75174 0 1523800 -396.75174 -396.75174 0.0063235117 0.57496253 -0.32006765 -0.23592435 -396.75174 0 1523853 -396.75174 -396.75174 -0.012139377 -0.13370402 -0.16760839 0.26489428 -396.75174 0 Loop time of 0.335508 on 1 procs for 292 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.750853863 -396.751740991 -396.751740991 Force two-norm initial, final = 0.5884 0.00032308 Force max component initial, final = 0.438187 0.000231151 Final line search alpha, max atom move = 1 0.000231151 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2822 | 0.2822 | 0.2822 | 0.0 | 84.11 Neigh | 0.017602 | 0.017602 | 0.017602 | 0.0 | 5.25 Comm | 0.0092061 | 0.0092061 | 0.0092061 | 0.0 | 2.74 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.09 Other | | 0.02614 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1523853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523853 -396.68582 -396.68582 348.81019 -53.355283 366.81845 732.9674 -396.68582 0 1523900 -396.68785 -396.68785 111.75384 171.14247 137.75482 26.36422 -396.68785 0 1524000 -396.6879 -396.6879 -0.81620622 -1.0970518 -0.70794074 -0.64362612 -396.6879 0 1524100 -396.6879 -396.6879 -0.20135338 0.0061567077 -0.27854809 -0.33166876 -396.6879 0 1524200 -396.6879 -396.6879 -0.25540867 -0.17253872 -0.17943194 -0.41425536 -396.6879 0 1524300 -396.6879 -396.6879 -0.025830149 -0.019603188 -0.027639612 -0.030247647 -396.6879 0 1524400 -396.6879 -396.6879 -3.0339836e-05 -2.397442e-05 -2.2941454e-05 -4.4103633e-05 -396.6879 0 1524500 -396.6879 -396.6879 -5.4009774e-07 -2.5636253e-06 -3.1243472e-07 1.2557668e-06 -396.6879 0 1524600 -396.6879 -396.6879 -4.5667443e-09 -2.3975662e-09 -1.7889618e-08 6.5869512e-09 -396.6879 0 1524641 -396.6879 -396.6879 5.3524875e-09 4.4832409e-09 3.9833269e-09 7.5908947e-09 -396.6879 0 Loop time of 1.30509 on 1 procs for 788 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.685822803 -396.687896737 -396.687896737 Force two-norm initial, final = 0.735732 9.56872e-12 Force max component initial, final = 0.639718 6.6249e-12 Final line search alpha, max atom move = 1 6.6249e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1167 | 1.1167 | 1.1167 | 0.0 | 85.56 Neigh | 0.018958 | 0.018958 | 0.018958 | 0.0 | 1.45 Comm | 0.053815 | 0.053815 | 0.053815 | 0.0 | 4.12 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.06 Other | | 0.1147 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524641 -396.62793 -396.62793 262.2007 -167.92614 295.48775 659.04048 -396.62793 0 1524700 -396.62962 -396.62962 -17.077259 -32.747335 6.954966 -25.439407 -396.62962 0 1524800 -396.62963 -396.62963 -2.2307624 -2.4322714 -4.7826071 0.5225913 -396.62963 0 1524900 -396.62964 -396.62964 3.2103979 5.2543459 1.4336789 2.943169 -396.62964 0 1525000 -396.62964 -396.62964 0.01561289 -0.058168931 0.081575038 0.023432564 -396.62964 0 1525100 -396.62964 -396.62964 -0.0031554596 -0.0029009584 -0.0034167346 -0.0031486857 -396.62964 0 1525200 -396.62964 -396.62964 -1.0336452e-06 -7.7359854e-07 -1.1033899e-07 -2.2169979e-06 -396.62964 0 1525300 -396.62964 -396.62964 -3.4569623e-08 -1.7843559e-08 -4.7076459e-08 -3.8788849e-08 -396.62964 0 1525377 -396.62964 -396.62964 7.4340773e-09 3.2757151e-09 1.188117e-08 7.145347e-09 -396.62964 0 Loop time of 1.59209 on 1 procs for 736 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.627934186 -396.629639844 -396.629639844 Force two-norm initial, final = 0.664001 1.26846e-11 Force max component initial, final = 0.575337 1.03734e-11 Final line search alpha, max atom move = 1 1.03734e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3427 | 1.3427 | 1.3427 | 0.0 | 84.34 Neigh | 0.0806 | 0.0806 | 0.0806 | 0.0 | 5.06 Comm | 0.036512 | 0.036512 | 0.036512 | 0.0 | 2.29 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.05 Other | | 0.1313 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 62 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 : 1525377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525377 -396.57841 -396.57841 123.21715 -329.44289 214.25233 484.84203 -396.57841 0 1525400 -396.57927 -396.57927 -38.532584 -12.883767 -40.589737 -62.124247 -396.57927 0 1525500 -396.57933 -396.57933 10.057577 1.4528883 7.3601371 21.359707 -396.57933 0 1525600 -396.57934 -396.57934 0.33449779 0.61945252 0.49789678 -0.11385593 -396.57934 0 1525700 -396.57934 -396.57934 0.28588048 0.37822692 0.74950547 -0.27009094 -396.57934 0 1525800 -396.57934 -396.57934 -0.0011061905 -0.00043012967 -0.0016455966 -0.0012428452 -396.57934 0 1525900 -396.57934 -396.57934 -2.0716539e-06 -5.0216875e-05 -2.8152686e-05 7.21546e-05 -396.57934 0 1526000 -396.57934 -396.57934 1.8571487e-08 -5.8667402e-08 8.1776543e-08 3.2605319e-08 -396.57934 0 1526100 -396.57934 -396.57934 -2.877307e-09 -9.9768187e-09 -8.9397861e-10 2.2388762e-09 -396.57934 0 1526153 -396.57934 -396.57934 5.6354116e-09 1.6940346e-08 1.3577678e-08 -1.361179e-08 -396.57934 0 Loop time of 1.76235 on 1 procs for 776 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.578412283 -396.579344688 -396.579344688 Force two-norm initial, final = 0.554918 2.27643e-11 Force max component initial, final = 0.423343 1.47964e-11 Final line search alpha, max atom move = 1 1.47964e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4313 | 1.4313 | 1.4313 | 0.0 | 81.21 Neigh | 0.079117 | 0.079117 | 0.079117 | 0.0 | 4.49 Comm | 0.095183 | 0.095183 | 0.095183 | 0.0 | 5.40 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.05 Other | | 0.1557 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 68 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 : 1526153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526153 -396.5395 -396.5395 35.587066 -339.93866 132.4613 314.23856 -396.5395 0 1526200 -396.53989 -396.53989 -9.8507317 21.709159 -11.697127 -39.564226 -396.53989 0 1526300 -396.5399 -396.5399 -0.068045027 -0.13244103 -0.21202798 0.14033393 -396.5399 0 1526400 -396.5399 -396.5399 -0.35433051 -0.30118238 -0.47333774 -0.28847139 -396.5399 0 1526500 -396.5399 -396.5399 -0.0074094841 -0.0032132589 -0.012047047 -0.0069681468 -396.5399 0 1526600 -396.5399 -396.5399 -0.00018875848 0.00076357678 0.00030920824 -0.0016390605 -396.5399 0 1526700 -396.5399 -396.5399 -1.7296518e-07 -2.1620386e-07 -1.4019128e-07 -1.6250039e-07 -396.5399 0 1526800 -396.5399 -396.5399 -1.6474806e-09 -1.490497e-08 5.0482633e-09 4.9142644e-09 -396.5399 0 1526842 -396.5399 -396.5399 -1.1234265e-08 -1.8023254e-08 -1.0125103e-08 -5.5544373e-09 -396.5399 0 Loop time of 1.49234 on 1 procs for 689 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 = -396.539500827 -396.539903389 -396.539903389 Force two-norm initial, final = 0.425481 1.88829e-11 Force max component initial, final = 0.296848 1.57426e-11 Final line search alpha, max atom move = 1 1.57426e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2464 | 1.2464 | 1.2464 | 0.0 | 83.52 Neigh | 0.06673 | 0.06673 | 0.06673 | 0.0 | 4.47 Comm | 0.050197 | 0.050197 | 0.050197 | 0.0 | 3.36 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.05 Other | | 0.1281 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1526842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526842 -396.51567 -396.51567 -7.0121568 -215.31381 49.467558 144.80979 -396.51567 0 1526900 -396.51576 -396.51576 7.22117 17.379967 8.3549638 -4.0714213 -396.51576 0 1527000 -396.51577 -396.51577 -1.20324 -1.1958948 -1.7158961 -0.69792892 -396.51577 0 1527100 -396.51577 -396.51577 -2.6454384 -2.8212652 -4.3572111 -0.75783891 -396.51577 0 1527200 -396.51577 -396.51577 -0.017248672 -0.25167598 0.41264268 -0.21271272 -396.51577 0 1527300 -396.51577 -396.51577 -0.00081700854 -0.0081714687 0.0051635098 0.00055693323 -396.51577 0 1527400 -396.51577 -396.51577 0.0019847894 0.0012408955 0.0024867322 0.0022267405 -396.51577 0 1527500 -396.51577 -396.51577 -2.4637329e-07 -2.7539268e-06 -2.2383853e-06 4.2531922e-06 -396.51577 0 1527600 -396.51577 -396.51577 2.3383965e-08 1.976947e-08 5.1735103e-09 4.5208914e-08 -396.51577 0 1527700 -396.51577 -396.51577 -1.0220646e-09 -1.016216e-09 -2.5399339e-09 4.8995624e-10 -396.51577 0 1527704 -396.51577 -396.51577 7.1980819e-09 1.5268717e-09 7.5137647e-09 1.2553609e-08 -396.51577 0 Loop time of 1.20421 on 1 procs for 862 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 = -396.515668428 -396.515766913 -396.515766913 Force two-norm initial, final = 0.232637 1.29397e-11 Force max component initial, final = 0.188027 1.09618e-11 Final line search alpha, max atom move = 1 1.09618e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0895 | 1.0895 | 1.0895 | 0.0 | 90.47 Neigh | 0.0073423 | 0.0073423 | 0.0073423 | 0.0 | 0.61 Comm | 0.025127 | 0.025127 | 0.025127 | 0.0 | 2.09 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.07 Other | | 0.08121 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1527704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527704 -396.51005 -396.51005 -41.325155 -45.17472 -37.934045 -40.866701 -396.51005 0 1527800 -396.51007 -396.51007 -0.57012499 2.3740148 -2.0404894 -2.0439004 -396.51007 0 1527900 -396.51007 -396.51007 -0.34538599 0.39665032 -1.762253 0.32944475 -396.51007 0 1528000 -396.51007 -396.51007 -0.22580097 0.068951526 -1.3515878 0.60523336 -396.51007 0 1528100 -396.51007 -396.51007 -0.01533603 0.0074336975 -0.024356041 -0.029085746 -396.51007 0 1528200 -396.51007 -396.51007 -0.00055648025 -0.0032757078 0.00031811593 0.0012881511 -396.51007 0 1528300 -396.51007 -396.51007 -1.8842537e-08 -4.0124953e-07 -7.0882784e-08 4.156047e-07 -396.51007 0 1528400 -396.51007 -396.51007 -3.0167263e-08 -4.1941252e-08 -2.7117842e-08 -2.1442693e-08 -396.51007 0 1528444 -396.51007 -396.51007 1.1621889e-09 2.3944128e-09 5.9758957e-10 4.9456434e-10 -396.51007 0 Loop time of 1.4143 on 1 procs for 740 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.510045287 -396.510071013 -396.510071013 Force two-norm initial, final = 0.0646656 2.88181e-12 Force max component initial, final = 0.0394498 2.09095e-12 Final line search alpha, max atom move = 1 2.09095e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.286 | 1.286 | 1.286 | 0.0 | 90.93 Neigh | 0.015518 | 0.015518 | 0.015518 | 0.0 | 1.10 Comm | 0.019854 | 0.019854 | 0.019854 | 0.0 | 1.40 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.05 Other | | 0.09213 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528444 -396.52287 -396.52287 -77.266603 120.88658 -125.18597 -227.50042 -396.52287 0 1528500 -396.52308 -396.52308 14.528289 10.833849 1.2192186 31.531799 -396.52308 0 1528600 -396.52309 -396.52309 1.281324 1.3786615 1.089473 1.3758374 -396.52309 0 1528700 -396.52309 -396.52309 1.1439114 0.6295401 0.99944651 1.8027477 -396.52309 0 1528800 -396.52309 -396.52309 4.3804799 2.0077401 4.6787799 6.4549198 -396.52309 0 1528900 -396.52309 -396.52309 -0.015285408 0.33995841 -0.041849573 -0.34396506 -396.52309 0 1529000 -396.52309 -396.52309 0.0010042001 -0.00071836563 -0.010460736 0.014191702 -396.52309 0 1529100 -396.52309 -396.52309 2.2884963e-05 -0.00015312186 0.00016536379 5.641296e-05 -396.52309 0 1529200 -396.52309 -396.52309 -5.0051995e-07 -2.8185923e-07 -3.3846753e-07 -8.8123308e-07 -396.52309 0 1529300 -396.52309 -396.52309 -2.1190881e-08 -6.7974104e-08 -3.569074e-10 4.7583674e-09 -396.52309 0 1529372 -396.52309 -396.52309 -1.1685165e-09 2.1556403e-09 3.8760527e-10 -6.0487951e-09 -396.52309 0 Loop time of 1.42043 on 1 procs for 928 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.522873523 -396.523089212 -396.523089212 Force two-norm initial, final = 0.254712 6.16401e-12 Force max component initial, final = 0.198663 5.28229e-12 Final line search alpha, max atom move = 1 5.28229e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.228 | 1.228 | 1.228 | 0.0 | 86.45 Neigh | 0.018708 | 0.018708 | 0.018708 | 0.0 | 1.32 Comm | 0.052455 | 0.052455 | 0.052455 | 0.0 | 3.69 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.06 Other | | 0.1202 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529372 -396.55197 -396.55197 -130.36567 220.32426 -209.49431 -401.92696 -396.55197 0 1529400 -396.55257 -396.55257 -48.883244 -15.742343 -81.128513 -49.778876 -396.55257 0 1529500 -396.55263 -396.55263 5.4038299 1.5715987 6.8006432 7.8392477 -396.55263 0 1529600 -396.55263 -396.55263 -0.67926568 1.3419202 -2.4679855 -0.91173174 -396.55263 0 1529700 -396.55263 -396.55263 -0.59201894 -0.86957537 -1.5382464 0.6317649 -396.55263 0 1529800 -396.55263 -396.55263 -0.51150528 -0.5758496 -0.45420216 -0.50446407 -396.55263 0 1529900 -396.55263 -396.55263 0.04566891 0.051591145 0.062425503 0.022990082 -396.55263 0 1530000 -396.55263 -396.55263 -0.020183644 -0.026175194 -0.035120009 0.00074426968 -396.55263 0 1530100 -396.55263 -396.55263 -0.0016879887 -0.0065321108 -0.0052254265 0.0066935711 -396.55263 0 1530200 -396.55263 -396.55263 4.503721e-07 -9.1850362e-06 8.1067624e-06 2.4293902e-06 -396.55263 0 1530300 -396.55263 -396.55263 -3.4996501e-08 -3.933342e-08 -3.7098334e-08 -2.8557748e-08 -396.55263 0 1530367 -396.55263 -396.55263 -7.2796086e-09 -1.1152118e-08 -7.6618751e-09 -3.0248326e-09 -396.55263 0 Loop time of 1.08447 on 1 procs for 995 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 = -396.551973326 -396.552628448 -396.552628448 Force two-norm initial, final = 0.448077 1.32355e-11 Force max component initial, final = 0.350957 9.73525e-12 Final line search alpha, max atom move = 1 9.73525e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91329 | 0.91329 | 0.91329 | 0.0 | 84.22 Neigh | 0.026962 | 0.026962 | 0.026962 | 0.0 | 2.49 Comm | 0.029047 | 0.029047 | 0.029047 | 0.0 | 2.68 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.09 Other | | 0.114 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530367 -396.59489 -396.59489 -234.28979 164.45898 -293.93326 -573.39509 -396.59489 0 1530400 -396.59615 -396.59615 81.989506 125.31995 94.065285 26.583278 -396.59615 0 1530500 -396.59626 -396.59626 -0.96470255 1.8784242 -3.7673338 -1.005198 -396.59626 0 1530600 -396.59626 -396.59626 0.015543048 0.35955916 -1.2313715 0.9184415 -396.59626 0 1530700 -396.59626 -396.59626 -0.96203 -0.3004678 -1.5445123 -1.0411099 -396.59626 0 1530800 -396.59626 -396.59626 -0.12716836 -0.4281937 -0.041267256 0.087955867 -396.59626 0 1530900 -396.59626 -396.59626 -0.0011562291 -0.0011837676 -0.0015757391 -0.0007091806 -396.59626 0 1531000 -396.59626 -396.59626 -0.00064687215 -0.0005594822 -0.00072463776 -0.0006564965 -396.59626 0 1531072 -396.59626 -396.59626 -3.5231782e-09 -4.1234427e-08 2.4256658e-08 6.4082351e-09 -396.59626 0 Loop time of 0.81953 on 1 procs for 705 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.594892176 -396.59626219 -396.59626219 Force two-norm initial, final = 0.594006 5.31106e-09 Force max component initial, final = 0.500624 1.14357e-09 Final line search alpha, max atom move = 1 1.14357e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67307 | 0.67307 | 0.67307 | 0.0 | 82.13 Neigh | 0.027056 | 0.027056 | 0.027056 | 0.0 | 3.30 Comm | 0.050103 | 0.050103 | 0.050103 | 0.0 | 6.11 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.08 Other | | 0.06846 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 54 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 : 1531072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531072 -396.65012 -396.65012 -334.13403 68.696275 -372.49064 -698.60771 -396.65012 0 1531100 -396.652 -396.652 -65.964371 -48.425219 -43.021346 -106.44655 -396.652 0 1531200 -396.6522 -396.6522 1.4761512 3.4408761 1.794445 -0.80686763 -396.6522 0 1531300 -396.65221 -396.65221 0.58593288 -0.52836217 0.81179367 1.4743671 -396.65221 0 1531400 -396.65221 -396.65221 0.57206602 0.70291214 1.3578328 -0.34454687 -396.65221 0 1531500 -396.65221 -396.65221 -0.00025456476 -0.0059077145 0.0048261183 0.00031790195 -396.65221 0 1531600 -396.65221 -396.65221 -9.7523611e-06 -5.61281e-05 4.0206469e-05 -1.3335452e-05 -396.65221 0 1531700 -396.65221 -396.65221 3.5863085e-09 -3.2731233e-08 3.8318337e-10 4.3106975e-08 -396.65221 0 1531800 -396.65221 -396.65221 -5.779779e-09 -5.8090953e-09 -8.07402e-09 -3.4562218e-09 -396.65221 0 1531853 -396.65221 -396.65221 7.821325e-10 1.0602955e-09 1.0019841e-09 2.8411788e-10 -396.65221 0 Loop time of 1.2155 on 1 procs for 781 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 = -396.650123767 -396.652205961 -396.652205961 Force two-norm initial, final = 0.711865 1.60886e-12 Force max component initial, final = 0.609827 9.25199e-13 Final line search alpha, max atom move = 1 9.25199e-13 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0259 | 1.0259 | 1.0259 | 0.0 | 84.40 Neigh | 0.024772 | 0.024772 | 0.024772 | 0.0 | 2.04 Comm | 0.036318 | 0.036318 | 0.036318 | 0.0 | 2.99 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.07 Other | | 0.1275 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531853 -396.71282 -396.71282 -307.4994 114.04081 -437.69846 -598.84056 -396.71282 0 1531900 -396.71416 -396.71416 35.709137 32.46097 30.222972 44.443468 -396.71416 0 1532000 -396.71428 -396.71428 1.8163817 1.2593365 3.4119512 0.77785749 -396.71428 0 1532100 -396.71428 -396.71428 1.5460807 1.6302688 0.3885859 2.6193874 -396.71428 0 1532200 -396.71428 -396.71428 1.846876 1.3275287 1.2210416 2.9920577 -396.71428 0 1532300 -396.71428 -396.71428 -0.55918805 -0.43332162 -1.8645489 0.62030641 -396.71428 0 1532400 -396.71428 -396.71428 0.15096164 0.026457621 0.17343412 0.25299317 -396.71428 0 1532500 -396.71428 -396.71428 0.17572837 0.096401826 0.82517576 -0.39439246 -396.71428 0 1532600 -396.71428 -396.71428 -0.17918707 -0.16948628 -0.18257525 -0.18549967 -396.71428 0 1532700 -396.71428 -396.71428 -1.496159e-07 -1.0463261e-05 -9.9531226e-07 1.1009725e-05 -396.71428 0 1532800 -396.71428 -396.71428 1.1728121e-07 3.6191582e-08 1.6161168e-07 1.5404038e-07 -396.71428 0 1532900 -396.71428 -396.71428 -1.2565404e-10 6.3969628e-09 -6.7471477e-09 -2.6777176e-11 -396.71428 0 1532945 -396.71428 -396.71428 -1.5830811e-09 -1.4353901e-09 -2.1959491e-09 -1.1179042e-09 -396.71428 0 Loop time of 2.02183 on 1 procs for 1092 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.712816433 -396.714281023 -396.714281023 Force two-norm initial, final = 0.669633 3.4689e-12 Force max component initial, final = 0.5226 1.91631e-12 Final line search alpha, max atom move = 1 1.91631e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7207 | 1.7207 | 1.7207 | 0.0 | 85.11 Neigh | 0.09591 | 0.09591 | 0.09591 | 0.0 | 4.74 Comm | 0.050897 | 0.050897 | 0.050897 | 0.0 | 2.52 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.06 Other | | 0.153 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532945 -396.7667 -396.7667 -124.7627 348.67854 -458.69482 -264.27183 -396.7667 0 1533000 -396.76703 -396.76703 12.369657 21.779983 27.625909 -12.296922 -396.76703 0 1533100 -396.76704 -396.76704 0.77330897 2.1008141 -0.87135091 1.0904637 -396.76704 0 1533200 -396.76704 -396.76704 0.69015316 -0.64152056 1.1902366 1.5217435 -396.76704 0 1533300 -396.76704 -396.76704 0.0073185986 0.037024984 0.057605522 -0.07267471 -396.76704 0 1533400 -396.76704 -396.76704 0.00010137912 -0.00047358216 0.00048776964 0.00028994989 -396.76704 0 1533478 -396.76704 -396.76704 3.1695902e-05 -1.4702322e-05 7.7845649e-06 0.00010200546 -396.76704 0 Loop time of 0.874746 on 1 procs for 533 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.766696971 -396.767037726 -396.767037726 Force two-norm initial, final = 0.555788 1.06759e-07 Force max component initial, final = 0.400211 8.90011e-08 Final line search alpha, max atom move = 1 8.90011e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71846 | 0.71846 | 0.71846 | 0.0 | 82.13 Neigh | 0.053403 | 0.053403 | 0.053403 | 0.0 | 6.10 Comm | 0.040748 | 0.040748 | 0.040748 | 0.0 | 4.66 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.07 Other | | 0.0614 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533478 -396.79836 -396.79836 -7.0047529 491.0623 -433.63752 -78.439037 -396.79836 0 1533500 -396.79853 -396.79853 0.37811971 -1.1938977 3.7285051 -1.4002483 -396.79853 0 1533600 -396.79853 -396.79853 1.6383884 1.2735496 1.8688016 1.7728139 -396.79853 0 1533700 -396.79853 -396.79853 -0.02709967 0.014399871 -0.19823071 0.10253183 -396.79853 0 1533800 -396.79853 -396.79853 -0.083853726 -0.023698557 -0.064213712 -0.16364891 -396.79853 0 1533900 -396.79853 -396.79853 -0.01395693 0.016999976 -0.019522433 -0.039348333 -396.79853 0 1534000 -396.79853 -396.79853 -0.0013269528 -0.01047661 0.00052487336 0.0059708781 -396.79853 0 1534100 -396.79853 -396.79853 -2.1558587e-05 -4.4655413e-05 1.1933645e-05 -3.1953993e-05 -396.79853 0 1534191 -396.79853 -396.79853 -3.9334459e-07 1.6192484e-05 1.346512e-06 -1.871903e-05 -396.79853 0 Loop time of 1.05305 on 1 procs for 713 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 = -396.79836236 -396.798528802 -396.798528802 Force two-norm initial, final = 0.575758 2.23263e-08 Force max component initial, final = 0.428417 1.63316e-08 Final line search alpha, max atom move = 1 1.63316e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94822 | 0.94822 | 0.94822 | 0.0 | 90.04 Neigh | 0.0071144 | 0.0071144 | 0.0071144 | 0.0 | 0.68 Comm | 0.019442 | 0.019442 | 0.019442 | 0.0 | 1.85 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.07 Other | | 0.07745 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534191 -396.8052 -396.8052 69.953512 554.50693 -377.75921 33.112816 -396.8052 0 1534200 -396.80536 -396.80536 0.93853577 3.0329023 1.9737316 -2.1910266 -396.80536 0 1534300 -396.80537 -396.80537 -0.15681661 -0.54233064 -0.16919131 0.24107213 -396.80537 0 1534400 -396.80537 -396.80537 -0.42275417 -0.3165504 -0.43620361 -0.51550849 -396.80537 0 1534500 -396.80537 -396.80537 -0.021285216 0.019736359 -0.0501284 -0.033463606 -396.80537 0 1534600 -396.80537 -396.80537 0.0049395614 0.0047594957 0.0052322182 0.0048269702 -396.80537 0 1534700 -396.80537 -396.80537 4.6411548e-08 1.5035654e-06 -3.8937785e-07 -9.7495292e-07 -396.80537 0 1534800 -396.80537 -396.80537 -1.2466244e-08 -3.1975487e-09 -2.7115778e-08 -7.0854046e-09 -396.80537 0 1534826 -396.80537 -396.80537 -3.9390654e-09 -4.6269627e-09 -2.0697875e-09 -5.120446e-09 -396.80537 0 Loop time of 0.867444 on 1 procs for 635 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.805204526 -396.805367839 -396.805367839 Force two-norm initial, final = 0.586168 9.96944e-12 Force max component initial, final = 0.483765 4.46745e-12 Final line search alpha, max atom move = 1 4.46745e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76759 | 0.76759 | 0.76759 | 0.0 | 88.49 Neigh | 0.001739 | 0.001739 | 0.001739 | 0.0 | 0.20 Comm | 0.017222 | 0.017222 | 0.017222 | 0.0 | 1.99 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.07 Other | | 0.08015 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1534826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534826 -396.78799 -396.78799 150.56417 573.95425 -304.43839 182.17665 -396.78799 0 1534900 -396.78827 -396.78827 1.5596683 1.4921346 1.6141292 1.5727412 -396.78827 0 1535000 -396.78827 -396.78827 0.71010729 4.8396912 2.5717508 -5.2811201 -396.78827 0 1535100 -396.78827 -396.78827 -0.071153732 0.077570053 -0.085925267 -0.20510598 -396.78827 0 1535200 -396.78827 -396.78827 0.0071898455 0.0067806226 0.0084173971 0.006371517 -396.78827 0 1535300 -396.78827 -396.78827 -8.0733046e-07 -5.4882713e-06 -3.2025251e-05 3.5091531e-05 -396.78827 0 1535400 -396.78827 -396.78827 -8.7814686e-08 -1.8587185e-07 -3.1723849e-07 2.3966628e-07 -396.78827 0 1535442 -396.78827 -396.78827 -1.0338866e-08 -2.0402052e-08 -1.2700019e-08 2.0854732e-09 -396.78827 0 Loop time of 1.26256 on 1 procs for 616 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.78798865 -396.788274382 -396.788274382 Force two-norm initial, final = 0.589968 2.31908e-11 Force max component initial, final = 0.500756 1.77957e-11 Final line search alpha, max atom move = 1 1.77957e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0552 | 1.0552 | 1.0552 | 0.0 | 83.57 Neigh | 0.014315 | 0.014315 | 0.014315 | 0.0 | 1.13 Comm | 0.045909 | 0.045909 | 0.045909 | 0.0 | 3.64 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.05 Other | | 0.1464 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1535442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535442 -396.74813 -396.74813 219.62978 527.10558 -240.90054 372.6843 -396.74813 0 1535500 -396.74883 -396.74883 24.977316 39.251289 0.43690193 35.243758 -396.74883 0 1535600 -396.74888 -396.74888 -0.7371243 0.55754439 -6.0797009 3.3107836 -396.74888 0 1535700 -396.74888 -396.74888 2.6143863 2.5621851 3.492774 1.7881998 -396.74888 0 1535800 -396.74888 -396.74888 -2.0154395 -6.7363613 -3.1151384 3.8051813 -396.74888 0 1535900 -396.74888 -396.74888 0.032288714 0.091548766 0.012983597 -0.0076662197 -396.74888 0 1536000 -396.74888 -396.74888 1.5461166e-05 7.7832074e-06 3.430059e-06 3.5170232e-05 -396.74888 0 1536100 -396.74888 -396.74888 2.1193181e-07 -2.551006e-06 -2.0854447e-07 3.3953459e-06 -396.74888 0 1536200 -396.74888 -396.74888 4.7117688e-08 6.7665934e-08 7.8410363e-09 6.5846094e-08 -396.74888 0 1536300 -396.74888 -396.74888 -1.1528059e-08 -2.0964817e-09 -1.7231391e-08 -1.5256304e-08 -396.74888 0 1536312 -396.74888 -396.74888 -8.148091e-09 -1.194995e-08 -1.5797378e-08 3.3030545e-09 -396.74888 0 Loop time of 1.60502 on 1 procs for 870 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.748128809 -396.748882568 -396.748882568 Force two-norm initial, final = 0.606764 1.82709e-11 Force max component initial, final = 0.459935 1.37906e-11 Final line search alpha, max atom move = 1 1.37906e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3303 | 1.3303 | 1.3303 | 0.0 | 82.88 Neigh | 0.08451 | 0.08451 | 0.08451 | 0.0 | 5.27 Comm | 0.083389 | 0.083389 | 0.083389 | 0.0 | 5.20 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.06 Other | | 0.1057 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 83 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536312 -396.68627 -396.68627 207.15491 370.76168 -238.41934 489.12238 -396.68627 0 1536400 -396.68734 -396.68734 12.172418 -5.2207221 8.7789267 32.95905 -396.68734 0 1536500 -396.68736 -396.68736 -1.1977771 -1.4363718 -3.9005807 1.7436213 -396.68736 0 1536600 -396.68736 -396.68736 0.80858675 2.6969249 -0.9373649 0.66620025 -396.68736 0 1536700 -396.68736 -396.68736 -0.28816946 -0.028672984 -1.5644877 0.72865231 -396.68736 0 1536800 -396.68736 -396.68736 -0.024569822 -0.0048982295 -0.031866194 -0.036945041 -396.68736 0 1536900 -396.68736 -396.68736 -0.046918509 -0.062206489 -0.0095639857 -0.068985053 -396.68736 0 1537000 -396.68736 -396.68736 -0.00057551574 -0.00064702031 -0.0010144904 -6.5036511e-05 -396.68736 0 1537100 -396.68736 -396.68736 -3.0309685e-07 5.8893379e-06 -2.6369168e-05 1.9570539e-05 -396.68736 0 1537200 -396.68736 -396.68736 -9.179999e-09 -2.1986721e-08 -1.1421328e-09 -4.4111431e-09 -396.68736 0 1537300 -396.68736 -396.68736 6.6302028e-09 -2.6202698e-09 1.2269885e-08 1.0240993e-08 -396.68736 0 1537345 -396.68736 -396.68736 -3.2352356e-10 1.1832387e-09 -2.5387473e-10 -1.8999346e-09 -396.68736 0 Loop time of 1.14454 on 1 procs for 1033 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 = -396.686268963 -396.687360617 -396.687360617 Force two-norm initial, final = 0.584308 2.65051e-12 Force max component initial, final = 0.426873 1.65804e-12 Final line search alpha, max atom move = 1 1.65804e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96158 | 0.96158 | 0.96158 | 0.0 | 84.01 Neigh | 0.052872 | 0.052872 | 0.052872 | 0.0 | 4.62 Comm | 0.030795 | 0.030795 | 0.030795 | 0.0 | 2.69 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.09 Other | | 0.0981 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537345 -396.60079 -396.60079 151.37203 166.25785 -247.08828 534.94653 -396.60079 0 1537400 -396.60187 -396.60187 -11.565548 -10.101521 -11.207106 -13.388016 -396.60187 0 1537500 -396.60195 -396.60195 2.0742505 4.9447811 1.6656119 -0.38764155 -396.60195 0 1537600 -396.60195 -396.60195 3.880924 5.0489824 7.1052717 -0.51148225 -396.60195 0 1537700 -396.60195 -396.60195 0.02023902 -0.25182174 0.082356302 0.2301825 -396.60195 0 1537800 -396.60195 -396.60195 -0.00022429692 0.0022836118 -0.00028237598 -0.0026741266 -396.60195 0 1537900 -396.60195 -396.60195 -1.6625571e-05 -9.6523412e-05 8.3237778e-06 3.8322921e-05 -396.60195 0 1538000 -396.60195 -396.60195 -5.0917413e-07 -1.0246025e-06 1.8550174e-06 -2.3579373e-06 -396.60195 0 1538100 -396.60195 -396.60195 -2.5974953e-08 -7.535563e-09 -6.6688192e-08 -3.7011055e-09 -396.60195 0 1538155 -396.60195 -396.60195 4.043665e-09 -9.2600968e-10 7.5400594e-09 5.5169452e-09 -396.60195 0 Loop time of 0.907451 on 1 procs for 810 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.600793057 -396.601949587 -396.601949587 Force two-norm initial, final = 0.546448 9.00111e-12 Force max component initial, final = 0.466949 6.58379e-12 Final line search alpha, max atom move = 1 6.58379e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75018 | 0.75018 | 0.75018 | 0.0 | 82.67 Neigh | 0.028936 | 0.028936 | 0.028936 | 0.0 | 3.19 Comm | 0.023911 | 0.023911 | 0.023911 | 0.0 | 2.64 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.09 Other | | 0.1034 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538155 -396.49126 -396.49126 108.52997 -25.836533 -228.97386 580.40029 -396.49126 0 1538200 -396.49258 -396.49258 -67.30914 -118.07257 29.582993 -113.43784 -396.49258 0 1538300 -396.49265 -396.49265 1.6923961 2.9047192 1.3908303 0.78163889 -396.49265 0 1538400 -396.49265 -396.49265 -0.13028952 -0.18982615 -0.17641288 -0.024629539 -396.49265 0 1538500 -396.49265 -396.49265 -0.013455148 0.011167608 -0.003175638 -0.048357416 -396.49265 0 1538600 -396.49265 -396.49265 4.5503983e-06 2.0710945e-06 -6.6883953e-05 7.8464054e-05 -396.49265 0 1538700 -396.49265 -396.49265 -4.567894e-09 8.070967e-08 3.3574517e-08 -1.2798787e-07 -396.49265 0 1538800 -396.49265 -396.49265 1.0152147e-08 1.6106445e-08 1.6872528e-08 -2.5225337e-09 -396.49265 0 1538900 -396.49265 -396.49265 9.0209692e-10 -8.6613658e-11 6.7802613e-10 2.1148783e-09 -396.49265 0 1538930 -396.49265 -396.49265 -1.9928861e-09 -3.3794089e-09 -3.3902058e-10 -2.2602288e-09 -396.49265 0 Loop time of 0.962875 on 1 procs for 775 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 = -396.491262168 -396.492647562 -396.492647562 Force two-norm initial, final = 0.560091 4.05372e-12 Force max component initial, final = 0.506694 2.95075e-12 Final line search alpha, max atom move = 1 2.95075e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81355 | 0.81355 | 0.81355 | 0.0 | 84.49 Neigh | 0.028023 | 0.028023 | 0.028023 | 0.0 | 2.91 Comm | 0.038653 | 0.038653 | 0.038653 | 0.0 | 4.01 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.08 Other | | 0.08171 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1538930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538930 -396.36155 -396.36155 106.63694 -178.0721 -189.84507 687.82798 -396.36155 0 1539000 -396.36392 -396.36392 6.8536334 32.421058 -11.287326 -0.57283225 -396.36392 0 1539100 -396.36394 -396.36394 0.87764609 1.5759652 0.33751953 0.71945351 -396.36394 0 1539200 -396.36394 -396.36394 0.0097391667 0.0034386627 0.018225557 0.007553281 -396.36394 0 1539300 -396.36394 -396.36394 -0.00088270643 7.705269e-05 -0.0017488208 -0.00097635114 -396.36394 0 1539330 -396.36394 -396.36394 -7.5054158e-06 5.5345918e-05 4.7974874e-05 -0.00012583704 -396.36394 0 Loop time of 0.820817 on 1 procs for 400 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.361551591 -396.363938825 -396.363938825 Force two-norm initial, final = 0.663636 1.52783e-07 Force max component initial, final = 0.600544 1.09842e-07 Final line search alpha, max atom move = 1 1.09842e-07 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7095 | 0.7095 | 0.7095 | 0.0 | 86.44 Neigh | 0.020592 | 0.020592 | 0.020592 | 0.0 | 2.51 Comm | 0.012206 | 0.012206 | 0.012206 | 0.0 | 1.49 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.05 Other | | 0.07805 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539330 -396.22144 -396.22144 123.60636 -296.8745 -147.00095 814.69453 -396.22144 0 1539400 -396.22544 -396.22544 38.205759 74.436923 -9.4153522 49.595707 -396.22544 0 1539500 -396.2255 -396.2255 0.78646704 -4.9626849 0.40572765 6.9163583 -396.2255 0 1539600 -396.2255 -396.2255 -0.73263958 0.45914925 -2.2294474 -0.42762056 -396.2255 0 1539700 -396.2255 -396.2255 0.1459922 0.23938069 -0.6313128 0.82990872 -396.2255 0 1539800 -396.2255 -396.2255 0.0034082018 -0.01981911 0.026830531 0.0032131852 -396.2255 0 1539900 -396.2255 -396.2255 0.00021617082 0.00026146589 -0.00018127812 0.00056832468 -396.2255 0 1540000 -396.2255 -396.2255 4.8388004e-07 -1.480944e-06 -4.7879566e-07 3.4113798e-06 -396.2255 0 1540100 -396.2255 -396.2255 6.8186822e-09 -4.4042688e-09 1.7387828e-08 7.4724874e-09 -396.2255 0 1540106 -396.2255 -396.2255 9.3805767e-09 2.2706309e-08 1.0700036e-08 -5.2646154e-09 -396.2255 0 Loop time of 0.979641 on 1 procs for 776 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 = -396.221443487 -396.225504632 -396.225504632 Force two-norm initial, final = 0.797825 5.77261e-11 Force max component initial, final = 0.711414 1.98373e-11 Final line search alpha, max atom move = 1 1.98373e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81072 | 0.81072 | 0.81072 | 0.0 | 82.76 Neigh | 0.051588 | 0.051588 | 0.051588 | 0.0 | 5.27 Comm | 0.025595 | 0.025595 | 0.025595 | 0.0 | 2.61 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.08 Other | | 0.09074 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540106 -396.08088 -396.08088 92.292074 -376.98509 -115.14868 769.01 -396.08088 0 1540200 -396.08489 -396.08489 -15.294167 -41.424669 -14.932053 10.474221 -396.08489 0 1540300 -396.08491 -396.08491 -0.78063207 -0.62431256 -1.7618486 0.044264996 -396.08491 0 1540400 -396.08491 -396.08491 0.12365737 -1.1869574 -0.13863475 1.6965643 -396.08491 0 1540500 -396.08491 -396.08491 0.11458033 -0.052527415 -0.27769958 0.67396799 -396.08491 0 1540600 -396.08491 -396.08491 -5.0299469e-05 0.00040429266 0.00045558379 -0.0010107749 -396.08491 0 1540700 -396.08491 -396.08491 -8.2718916e-05 -9.3793346e-05 -8.7167626e-05 -6.7195777e-05 -396.08491 0 1540800 -396.08491 -396.08491 -1.0082913e-07 -1.0529558e-07 -1.1634666e-07 -8.084515e-08 -396.08491 0 1540900 -396.08491 -396.08491 7.1647505e-09 -3.4549378e-10 1.3222006e-08 8.6177389e-09 -396.08491 0 1540914 -396.08491 -396.08491 3.9982231e-10 -1.5113887e-11 -2.0749944e-10 1.4220802e-09 -396.08491 0 Loop time of 1.03832 on 1 procs for 808 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.080878198 -396.084911853 -396.084911853 Force two-norm initial, final = 0.785331 3.09978e-12 Force max component initial, final = 0.671662 1.24175e-12 Final line search alpha, max atom move = 1 1.24175e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89167 | 0.89167 | 0.89167 | 0.0 | 85.88 Neigh | 0.039989 | 0.039989 | 0.039989 | 0.0 | 3.85 Comm | 0.026885 | 0.026885 | 0.026885 | 0.0 | 2.59 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.08 Other | | 0.07879 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540914 -395.94341 -395.94341 84.020703 -369.6956 -68.37716 690.13487 -395.94341 0 1541000 -395.94697 -395.94697 -33.93889 -25.368514 -47.78482 -28.663337 -395.94697 0 1541100 -395.94699 -395.94699 0.14081044 -0.059794349 0.061681764 0.42054391 -395.94699 0 1541200 -395.94699 -395.94699 0.015407232 0.011986247 0.0083107077 0.02592474 -395.94699 0 1541300 -395.94699 -395.94699 8.3101768e-06 -0.0002922615 -0.00021473008 0.00053192211 -395.94699 0 1541400 -395.94699 -395.94699 8.5131734e-07 1.0310474e-06 3.4596236e-07 1.1769423e-06 -395.94699 0 1541472 -395.94699 -395.94699 4.7652601e-08 8.5821719e-08 1.4699968e-08 4.2436117e-08 -395.94699 0 Loop time of 0.771659 on 1 procs for 558 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 = -395.943407612 -395.946994726 -395.946994726 Force two-norm initial, final = 0.716418 8.48577e-11 Force max component initial, final = 0.602893 7.50097e-11 Final line search alpha, max atom move = 1 7.50097e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65006 | 0.65006 | 0.65006 | 0.0 | 84.24 Neigh | 0.035178 | 0.035178 | 0.035178 | 0.0 | 4.56 Comm | 0.030337 | 0.030337 | 0.030337 | 0.0 | 3.93 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.08 Other | | 0.05539 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 68 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 : 1541472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541472 -395.81445 -395.81445 99.117098 -315.20753 -19.035788 631.59461 -395.81445 0 1541500 -395.8173 -395.8173 -69.11559 -105.18189 -49.063997 -53.100882 -395.8173 0 1541600 -395.8176 -395.8176 -9.6221173 -8.8878955 -1.9110867 -18.06737 -395.8176 0 1541700 -395.81762 -395.81762 -6.9781212 -2.9347913 -5.6166697 -12.382903 -395.81762 0 1541800 -395.81763 -395.81763 -6.8819837 -3.2513862 -7.8959119 -9.4986528 -395.81763 0 1541900 -395.81765 -395.81765 0.026242312 -0.046850076 -0.37118521 0.49676222 -395.81765 0 1542000 -395.81765 -395.81765 -0.41419966 0.1337276 -0.23791441 -1.1384122 -395.81765 0 1542100 -395.81765 -395.81765 -0.01901865 0.032070857 -0.075771715 -0.013355091 -395.81765 0 1542200 -395.81765 -395.81765 0.0092806919 0.0077164121 0.010982709 0.0091429545 -395.81765 0 1542300 -395.81765 -395.81765 0.00044052243 0.00061417269 0.00060874842 9.8646171e-05 -395.81765 0 1542373 -395.81765 -395.81765 -3.5111627e-06 -2.7246389e-06 -1.7081407e-06 -6.1007083e-06 -395.81765 0 Loop time of 1.7656 on 1 procs for 901 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 = -395.814449152 -395.81765186 -395.81765186 Force two-norm initial, final = 0.645854 6.07651e-09 Force max component initial, final = 0.551869 5.32987e-09 Final line search alpha, max atom move = 1 5.32987e-09 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5266 | 1.5266 | 1.5266 | 0.0 | 86.46 Neigh | 0.061297 | 0.061297 | 0.061297 | 0.0 | 3.47 Comm | 0.04335 | 0.04335 | 0.04335 | 0.0 | 2.46 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.06 Other | | 0.1332 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542373 -395.70033 -395.70033 118.72405 -253.56246 22.713868 587.02075 -395.70033 0 1542400 -395.70288 -395.70288 -38.394041 4.4987548 111.18038 -230.86126 -395.70288 0 1542500 -395.70313 -395.70313 -0.80802297 -1.1050113 -1.4284458 0.10938813 -395.70313 0 1542600 -395.70313 -395.70313 -0.71348178 0.079648357 -1.3604489 -0.85964477 -395.70313 0 1542700 -395.70313 -395.70313 -0.30715795 -0.84303899 -0.017504327 -0.060930531 -395.70313 0 1542800 -395.70313 -395.70313 0.20555945 1.3857302 -0.81096918 0.041917335 -395.70313 0 1542900 -395.70313 -395.70313 -0.0021990744 0.057455361 -0.023474138 -0.040578446 -395.70313 0 1543000 -395.70313 -395.70313 -0.013687954 -0.018754444 -0.0037085152 -0.018600903 -395.70313 0 1543100 -395.70313 -395.70313 -7.6612809e-06 0.00040182896 0.00037697808 -0.00080179088 -395.70313 0 1543200 -395.70313 -395.70313 -2.3261788e-07 -1.0037231e-07 -7.0883053e-08 -5.2659829e-07 -395.70313 0 1543246 -395.70313 -395.70313 2.2681463e-08 -1.0291274e-08 4.7879194e-08 3.045647e-08 -395.70313 0 Loop time of 1.07431 on 1 procs for 873 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.700333268 -395.703127932 -395.703127932 Force two-norm initial, final = 0.585298 5.18262e-11 Force max component initial, final = 0.513044 4.18527e-11 Final line search alpha, max atom move = 1 4.18527e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91952 | 0.91952 | 0.91952 | 0.0 | 85.59 Neigh | 0.032842 | 0.032842 | 0.032842 | 0.0 | 3.06 Comm | 0.027997 | 0.027997 | 0.027997 | 0.0 | 2.61 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.09 Other | | 0.09277 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543246 -395.60641 -395.60641 123.50834 -221.80467 54.306754 538.02294 -395.60641 0 1543300 -395.60856 -395.60856 -0.94776081 20.598148 -15.959111 -7.4823192 -395.60856 0 1543400 -395.60866 -395.60866 -0.76013751 0.46728174 -0.4668296 -2.2808647 -395.60866 0 1543500 -395.60866 -395.60866 0.18139431 0.14001439 -0.14201932 0.54618786 -395.60866 0 1543600 -395.60866 -395.60866 -0.269388 -0.29262324 -0.2478852 -0.26765556 -395.60866 0 1543700 -395.60866 -395.60866 -0.0036669201 -0.0035170071 -0.0056177992 -0.0018659538 -395.60866 0 1543800 -395.60866 -395.60866 -3.2735852e-07 7.3177853e-07 2.542349e-07 -1.968089e-06 -395.60866 0 1543848 -395.60866 -395.60866 -7.5866522e-08 2.2475375e-07 -5.5391316e-07 1.0155985e-07 -395.60866 0 Loop time of 0.728561 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 = -395.606410354 -395.60865888 -395.60865888 Force two-norm initial, final = 0.531804 6.24465e-10 Force max component initial, final = 0.470348 4.84328e-10 Final line search alpha, max atom move = 1 4.84328e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59763 | 0.59763 | 0.59763 | 0.0 | 82.03 Neigh | 0.043123 | 0.043123 | 0.043123 | 0.0 | 5.92 Comm | 0.022007 | 0.022007 | 0.022007 | 0.0 | 3.02 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.09 Other | | 0.065 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543848 -395.5352 -395.5352 77.821738 -287.29125 72.39929 448.35717 -395.5352 0 1543900 -395.53657 -395.53657 15.023208 38.505008 -15.407255 21.971871 -395.53657 0 1544000 -395.53663 -395.53663 0.085883343 2.9998122 -1.9662282 -0.77593396 -395.53663 0 1544100 -395.53664 -395.53664 0.44950987 -1.1270525 2.3484933 0.12708879 -395.53664 0 1544200 -395.53664 -395.53664 0.12553022 0.2595856 0.29389451 -0.17688946 -395.53664 0 1544300 -395.53664 -395.53664 -0.037577762 -0.053020478 -0.027442698 -0.03227011 -395.53664 0 1544400 -395.53664 -395.53664 -0.0015711628 0.019734278 -0.0051981561 -0.01924961 -395.53664 0 1544500 -395.53664 -395.53664 -0.00061192548 -0.00080524904 -2.6164453e-05 -0.0010043629 -395.53664 0 1544600 -395.53664 -395.53664 8.4279063e-08 -1.7521994e-06 1.5162533e-06 4.8878333e-07 -395.53664 0 1544622 -395.53664 -395.53664 2.1285658e-06 9.5883723e-07 2.5831982e-06 2.843662e-06 -395.53664 0 Loop time of 1.07171 on 1 procs for 774 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.535197418 -395.536637198 -395.536637198 Force two-norm initial, final = 0.482662 4.02846e-09 Force max component initial, final = 0.392069 2.48642e-09 Final line search alpha, max atom move = 1 2.48642e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86383 | 0.86383 | 0.86383 | 0.0 | 80.60 Neigh | 0.051778 | 0.051778 | 0.051778 | 0.0 | 4.83 Comm | 0.036683 | 0.036683 | 0.036683 | 0.0 | 3.42 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.08 Other | | 0.1184 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 72 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 : 1544622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544622 -395.48557 -395.48557 8.9794688 -368.3674 71.421576 323.88423 -395.48557 0 1544700 -395.48624 -395.48624 -2.0450088 -2.9707153 -1.3593807 -1.8049303 -395.48624 0 1544800 -395.48626 -395.48626 -0.74828181 -0.036355526 -1.2569467 -0.95154316 -395.48626 0 1544900 -395.48626 -395.48626 -1.630442 -0.16468548 -3.0387365 -1.687904 -395.48626 0 1545000 -395.48626 -395.48626 -1.003363 -1.6690693 -0.73069583 -0.61032399 -395.48626 0 1545100 -395.48626 -395.48626 0.00013119859 0.0064324286 -0.010383755 0.0043449222 -395.48626 0 1545200 -395.48626 -395.48626 -0.0002815067 -0.0023709454 0.0025313153 -0.00100489 -395.48626 0 1545300 -395.48626 -395.48626 0.0018960968 0.0020921446 0.0013759311 0.0022202147 -395.48626 0 1545400 -395.48626 -395.48626 -3.4077144e-07 -2.9414771e-07 -2.6201899e-07 -4.661476e-07 -395.48626 0 1545500 -395.48626 -395.48626 1.8755689e-08 3.2235068e-08 -3.6985487e-09 2.7730547e-08 -395.48626 0 1545506 -395.48626 -395.48626 1.1770759e-08 1.1120851e-08 1.254144e-08 1.1649988e-08 -395.48626 0 Loop time of 1.08315 on 1 procs for 884 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.485574966 -395.486256575 -395.486256575 Force two-norm initial, final = 0.438822 2.18579e-11 Force max component initial, final = 0.322192 1.09695e-11 Final line search alpha, max atom move = 1 1.09695e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90802 | 0.90802 | 0.90802 | 0.0 | 83.83 Neigh | 0.027259 | 0.027259 | 0.027259 | 0.0 | 2.52 Comm | 0.027923 | 0.027923 | 0.027923 | 0.0 | 2.58 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.09 Other | | 0.1188 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545506 -395.45723 -395.45723 -0.65925757 -260.52636 47.458608 211.08998 -395.45723 0 1545600 -395.45748 -395.45748 0.54258179 -0.89890259 -3.1271743 5.6538223 -395.45748 0 1545700 -395.45748 -395.45748 0.32901341 0.54690202 0.25229034 0.18784787 -395.45748 0 1545800 -395.45748 -395.45748 0.14697981 0.20928504 0.051014181 0.18064022 -395.45748 0 1545900 -395.45748 -395.45748 -0.00014203815 2.6734036e-05 -0.0012091765 0.00075632803 -395.45748 0 1546000 -395.45748 -395.45748 -6.2370179e-06 5.2254056e-05 9.1920317e-05 -0.00016288543 -395.45748 0 1546100 -395.45748 -395.45748 1.7843092e-07 2.5191056e-07 6.9841602e-08 2.1354059e-07 -395.45748 0 1546132 -395.45748 -395.45748 1.503698e-08 1.5028207e-08 1.6112728e-08 1.3970005e-08 -395.45748 0 Loop time of 0.690267 on 1 procs for 626 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 = -395.457228735 -395.457483932 -395.457483932 Force two-norm initial, final = 0.298548 2.74855e-11 Force max component initial, final = 0.227897 1.40947e-11 Final line search alpha, max atom move = 1 1.40947e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58717 | 0.58717 | 0.58717 | 0.0 | 85.06 Neigh | 0.019202 | 0.019202 | 0.019202 | 0.0 | 2.78 Comm | 0.020099 | 0.020099 | 0.020099 | 0.0 | 2.91 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.10 Other | | 0.063 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546132 -395.45129 -395.45129 19.482225 -45.503684 13.681218 90.26914 -395.45129 0 1546200 -395.45133 -395.45133 -2.4876122 -13.475944 -1.8331446 7.846252 -395.45133 0 1546300 -395.45133 -395.45133 1.3495294 0.30562393 2.5171022 1.2258621 -395.45133 0 1546400 -395.45133 -395.45133 -0.52893213 -0.94722902 -0.72576735 0.086199972 -395.45133 0 1546500 -395.45133 -395.45133 -0.053316343 0.37764242 -0.35372791 -0.18386354 -395.45133 0 1546600 -395.45133 -395.45133 0.00036640406 -0.0086998564 -0.00098796072 0.010787029 -395.45133 0 1546700 -395.45133 -395.45133 3.8129589e-05 -7.0564168e-05 -0.00013349394 0.00031844688 -395.45133 0 1546800 -395.45133 -395.45133 1.643689e-08 2.2313325e-07 3.0445088e-07 -4.7827345e-07 -395.45133 0 1546900 -395.45133 -395.45133 2.5973249e-08 -4.9949912e-09 3.7105981e-08 4.5808758e-08 -395.45133 0 1546948 -395.45133 -395.45133 3.6213747e-09 8.4287673e-09 -3.4743274e-09 5.9096843e-09 -395.45133 0 Loop time of 1.37118 on 1 procs for 816 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.451285379 -395.451327565 -395.451327565 Force two-norm initial, final = 0.090248 1.15692e-11 Force max component initial, final = 0.078969 7.37417e-12 Final line search alpha, max atom move = 1 7.37417e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1884 | 1.1884 | 1.1884 | 0.0 | 86.67 Neigh | 0.0088699 | 0.0088699 | 0.0088699 | 0.0 | 0.65 Comm | 0.024598 | 0.024598 | 0.024598 | 0.0 | 1.79 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.07 Other | | 0.1483 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1546948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546948 -395.46817 -395.46817 38.086515 179.71514 -15.011917 -50.443676 -395.46817 0 1547000 -395.46822 -395.46822 2.3141391 -1.4659145 7.7825239 0.62580786 -395.46822 0 1547100 -395.46822 -395.46822 4.0525684 2.304047 7.9489975 1.9046606 -395.46822 0 1547200 -395.46822 -395.46822 -1.3918791 -1.6416958 1.791454 -4.3253954 -395.46822 0 1547300 -395.46822 -395.46822 0.022022521 -0.17357783 0.27350198 -0.033856589 -395.46822 0 1547400 -395.46822 -395.46822 -0.12299301 -0.051742449 -0.060193762 -0.25704282 -395.46822 0 1547500 -395.46822 -395.46822 0.0038354992 0.0031041876 -0.0081039106 0.01650622 -395.46822 0 1547600 -395.46822 -395.46822 0.00015474659 0.0010322944 -0.00027633708 -0.00029171752 -395.46822 0 1547700 -395.46822 -395.46822 -1.9774573e-06 -1.9380565e-06 -1.9741818e-06 -2.0201335e-06 -395.46822 0 1547713 -395.46822 -395.46822 -4.0891705e-09 -2.7887143e-08 2.8622536e-08 -1.3002905e-08 -395.46822 0 Loop time of 1.48288 on 1 procs for 765 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.468166194 -395.468221073 -395.468221073 Force two-norm initial, final = 0.164897 6.68034e-10 Force max component initial, final = 0.157224 1.52528e-10 Final line search alpha, max atom move = 1 1.52528e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2363 | 1.2363 | 1.2363 | 0.0 | 83.38 Neigh | 0.0096598 | 0.0096598 | 0.0096598 | 0.0 | 0.65 Comm | 0.021196 | 0.021196 | 0.021196 | 0.0 | 1.43 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.05 Other | | 0.2147 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1547713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547713 -395.50752 -395.50752 21.188517 328.36067 -42.732452 -222.06267 -395.50752 0 1547800 -395.5079 -395.5079 -0.79082378 3.4444236 -6.5716705 0.75477559 -395.5079 0 1547900 -395.5079 -395.5079 2.1270509 2.3006438 2.7907153 1.2897935 -395.5079 0 1548000 -395.5079 -395.5079 0.26061914 -0.34030691 1.2689437 -0.14677937 -395.5079 0 1548100 -395.5079 -395.5079 0.091258187 -0.035427756 0.021933022 0.2872693 -395.5079 0 1548200 -395.5079 -395.5079 0.00010076533 0.00030736866 -0.00022200022 0.00021692755 -395.5079 0 1548243 -395.5079 -395.5079 -7.6871332e-05 -1.9945533e-05 -0.00014193496 -6.8733504e-05 -395.5079 0 Loop time of 0.757604 on 1 procs for 530 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 = -395.507524242 -395.507899565 -395.507899565 Force two-norm initial, final = 0.352202 1.39417e-07 Force max component initial, final = 0.287267 1.24174e-07 Final line search alpha, max atom move = 1 1.24174e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63257 | 0.63257 | 0.63257 | 0.0 | 83.50 Neigh | 0.030208 | 0.030208 | 0.030208 | 0.0 | 3.99 Comm | 0.03204 | 0.03204 | 0.03204 | 0.0 | 4.23 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.07 Other | | 0.06214 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548243 -395.56943 -395.56943 -59.614118 306.01914 -53.702648 -431.15885 -395.56943 0 1548300 -395.57057 -395.57057 84.315594 86.560167 133.43545 32.951166 -395.57057 0 1548400 -395.57062 -395.57062 -1.6510486 0.23437842 -3.4114643 -1.7760598 -395.57062 0 1548500 -395.57062 -395.57062 -2.4786747 -0.79844076 -3.0614731 -3.5761103 -395.57062 0 1548600 -395.57062 -395.57062 0.43068319 -0.39669031 0.23672432 1.4520156 -395.57062 0 1548700 -395.57062 -395.57062 -0.0030992928 -0.0046455152 -0.0027006771 -0.001951686 -395.57062 0 1548800 -395.57062 -395.57062 2.0513302e-05 -3.5098761e-05 1.5055447e-05 8.158322e-05 -395.57062 0 1548900 -395.57062 -395.57062 -2.004746e-07 -2.3327636e-07 -1.6405018e-07 -2.0409726e-07 -395.57062 0 1549000 -395.57062 -395.57062 -1.5802094e-09 -6.9241301e-10 -1.6279428e-09 -2.4202723e-09 -395.57062 0 1549004 -395.57062 -395.57062 -4.0751261e-09 -1.1934781e-09 -9.8006207e-09 -1.2312796e-09 -395.57062 0 Loop time of 1.14417 on 1 procs for 761 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.569431673 -395.570622355 -395.570622355 Force two-norm initial, final = 0.47375 9.13994e-12 Force max component initial, final = 0.377174 8.57255e-12 Final line search alpha, max atom move = 1 8.57255e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0035 | 1.0035 | 1.0035 | 0.0 | 87.70 Neigh | 0.023385 | 0.023385 | 0.023385 | 0.0 | 2.04 Comm | 0.022092 | 0.022092 | 0.022092 | 0.0 | 1.93 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.06 Other | | 0.09439 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549004 -395.65619 -395.65619 -171.51586 170.75353 -46.968083 -638.33301 -395.65619 0 1549100 -395.65861 -395.65861 90.412267 108.768 60.465859 102.00294 -395.65861 0 1549200 -395.65864 -395.65864 -2.489152 -4.4548153 -1.6549895 -1.3576513 -395.65864 0 1549300 -395.65864 -395.65864 0.33181826 0.19704526 1.3160969 -0.51768742 -395.65864 0 1549400 -395.65864 -395.65864 0.31076673 -0.65619451 0.86651659 0.7219781 -395.65864 0 1549500 -395.65864 -395.65864 0.064020115 -0.071204912 -0.0052408137 0.26850607 -395.65864 0 1549600 -395.65864 -395.65864 0.009940294 -0.023667058 -0.016273949 0.069761889 -395.65864 0 1549700 -395.65864 -395.65864 -0.0055070456 -0.01617413 -0.00034859332 1.5869687e-06 -395.65864 0 1549800 -395.65864 -395.65864 -2.1189193e-07 5.8226613e-06 -4.5975393e-06 -1.8607978e-06 -395.65864 0 1549900 -395.65864 -395.65864 -1.2452021e-08 4.167526e-09 -1.4497342e-08 -2.7026246e-08 -395.65864 0 1549943 -395.65864 -395.65864 -3.8302323e-08 -3.4194922e-08 -4.6933719e-08 -3.3778327e-08 -395.65864 0 Loop time of 1.5039 on 1 procs for 939 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.656185618 -395.658641882 -395.658641882 Force two-norm initial, final = 0.595836 5.96377e-11 Force max component initial, final = 0.558302 4.10383e-11 Final line search alpha, max atom move = 1 4.10383e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2086 | 1.2086 | 1.2086 | 0.0 | 80.37 Neigh | 0.092701 | 0.092701 | 0.092701 | 0.0 | 6.16 Comm | 0.044124 | 0.044124 | 0.044124 | 0.0 | 2.93 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.06 Other | | 0.1573 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549943 -395.76877 -395.76877 -208.94325 152.65953 -25.189127 -754.30015 -395.76877 0 1550000 -395.77203 -395.77203 -5.6278538 -24.27814 5.3112259 2.0833525 -395.77203 0 1550100 -395.77211 -395.77211 0.65421427 0.33104972 0.32824104 1.3033521 -395.77211 0 1550200 -395.77211 -395.77211 1.7002662 1.2651947 2.2891589 1.546445 -395.77211 0 1550300 -395.77211 -395.77211 -0.74653567 -1.6116558 -0.52771528 -0.10023593 -395.77211 0 1550400 -395.77211 -395.77211 -0.032918405 0.0085558698 -0.097901138 -0.0094099469 -395.77211 0 1550500 -395.77211 -395.77211 -0.0013100019 -0.00048481081 -0.0020872628 -0.0013579321 -395.77211 0 1550600 -395.77211 -395.77211 -7.2193698e-06 4.3294703e-05 1.215263e-05 -7.7105443e-05 -395.77211 0 1550700 -395.77211 -395.77211 -3.0872055e-08 -1.8211695e-07 6.2121672e-08 2.7379111e-08 -395.77211 0 1550749 -395.77211 -395.77211 3.3507388e-08 2.3753368e-08 -3.6037723e-09 8.0372568e-08 -395.77211 0 Loop time of 1.07484 on 1 procs for 806 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.768768657 -395.772111767 -395.772111767 Force two-norm initial, final = 0.69523 7.50633e-11 Force max component initial, final = 0.659523 7.02807e-11 Final line search alpha, max atom move = 1 7.02807e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85884 | 0.85884 | 0.85884 | 0.0 | 79.90 Neigh | 0.068044 | 0.068044 | 0.068044 | 0.0 | 6.33 Comm | 0.035856 | 0.035856 | 0.035856 | 0.0 | 3.34 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.08 Other | | 0.1111 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550749 -395.90272 -395.90272 -185.46314 224.94882 8.157088 -789.49533 -395.90272 0 1550800 -395.90621 -395.90621 -10.856172 -28.905523 -32.277224 28.61423 -395.90621 0 1550900 -395.90638 -395.90638 -3.1053103 -1.7249419 -4.0075981 -3.5833909 -395.90638 0 1551000 -395.90639 -395.90639 -0.68885762 -0.47283953 -0.68020203 -0.91353129 -395.90639 0 1551100 -395.90639 -395.90639 -0.49200101 -0.32076306 -0.76551432 -0.38972567 -395.90639 0 1551200 -395.90639 -395.90639 -0.14135766 -0.093806697 -0.0074558309 -0.32281044 -395.90639 0 1551300 -395.90639 -395.90639 -0.0021295209 0.0089377935 -0.027663932 0.012337575 -395.90639 0 1551400 -395.90639 -395.90639 0.0072261226 0.0096510635 0.0078020617 0.0042252425 -395.90639 0 1551500 -395.90639 -395.90639 3.548552e-06 0.00020098952 0.00021031607 -0.00040065993 -395.90639 0 1551593 -395.90639 -395.90639 5.5679298e-09 -2.7245603e-09 7.7451242e-09 1.1683226e-08 -395.90639 0 Loop time of 1.1955 on 1 procs for 844 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 = -395.902719833 -395.906386695 -395.906386695 Force two-norm initial, final = 0.74338 2.94149e-11 Force max component initial, final = 0.690068 1.02134e-11 Final line search alpha, max atom move = 1 1.02134e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0066 | 1.0066 | 1.0066 | 0.0 | 84.20 Neigh | 0.037017 | 0.037017 | 0.037017 | 0.0 | 3.10 Comm | 0.039217 | 0.039217 | 0.039217 | 0.0 | 3.28 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.07 Other | | 0.1116 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551593 -396.05008 -396.05008 -136.29859 323.69211 50.004174 -782.59206 -396.05008 0 1551600 -396.05278 -396.05278 58.726513 89.561481 24.85497 61.763087 -396.05278 0 1551700 -396.05376 -396.05376 8.6921076 12.495602 5.2013645 8.3793566 -396.05376 0 1551800 -396.05377 -396.05377 0.9844328 -3.2481659 2.3571075 3.8443568 -396.05377 0 1551900 -396.05377 -396.05377 0.58199398 0.62099989 1.0072945 0.11768753 -396.05377 0 1552000 -396.05377 -396.05377 -0.010562214 -0.0091320312 -0.013623509 -0.0089311025 -396.05377 0 1552100 -396.05377 -396.05377 -0.0002147467 -0.0010180204 -0.00076993465 0.001143715 -396.05377 0 1552149 -396.05377 -396.05377 0.00013929457 0.00015440286 -0.00015545762 0.00041893848 -396.05377 0 Loop time of 0.931367 on 1 procs for 556 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 = -396.050078785 -396.05377107 -396.05377107 Force two-norm initial, final = 0.769273 4.16808e-07 Force max component initial, final = 0.683848 3.66155e-07 Final line search alpha, max atom move = 1 3.66155e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7829 | 0.7829 | 0.7829 | 0.0 | 84.06 Neigh | 0.037029 | 0.037029 | 0.037029 | 0.0 | 3.98 Comm | 0.018548 | 0.018548 | 0.018548 | 0.0 | 1.99 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.06 Other | | 0.09219 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552149 -396.20207 -396.20207 -96.646815 394.36439 93.639757 -777.94459 -396.20207 0 1552200 -396.20571 -396.20571 14.482069 25.972511 33.114133 -15.640436 -396.20571 0 1552300 -396.20579 -396.20579 -3.2120955 -1.7243219 -1.8850169 -6.0269477 -396.20579 0 1552400 -396.20579 -396.20579 -2.0735774 0.36532114 -1.3695297 -5.2165236 -396.20579 0 1552500 -396.20579 -396.20579 -1.2767324 -1.7339641 -0.70693796 -1.3892952 -396.20579 0 1552600 -396.20579 -396.20579 0.052056874 0.060340168 0.053322854 0.0425076 -396.20579 0 1552700 -396.20579 -396.20579 0.059963957 -0.039667893 0.15025178 0.069307985 -396.20579 0 1552800 -396.20579 -396.20579 0.011929788 0.017103569 0.0068693587 0.011816438 -396.20579 0 1552900 -396.20579 -396.20579 7.3383518e-07 0.00022851611 0.00026183475 -0.00048814935 -396.20579 0 1553000 -396.20579 -396.20579 -6.5387278e-08 -5.5498654e-08 -1.0601555e-07 -3.464763e-08 -396.20579 0 1553100 -396.20579 -396.20579 -1.3626761e-08 -2.0243534e-08 1.5064833e-08 -3.5701582e-08 -396.20579 0 1553193 -396.20579 -396.20579 1.9325054e-09 1.6533702e-09 2.2137696e-09 1.9303763e-09 -396.20579 0 Loop time of 1.49112 on 1 procs for 1044 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 = -396.202072545 -396.205789935 -396.205789935 Force two-norm initial, final = 0.795141 6.89238e-12 Force max component initial, final = 0.679654 1.93388e-12 Final line search alpha, max atom move = 1 1.93388e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3206 | 1.3206 | 1.3206 | 0.0 | 88.56 Neigh | 0.045855 | 0.045855 | 0.045855 | 0.0 | 3.08 Comm | 0.030787 | 0.030787 | 0.030787 | 0.0 | 2.06 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.07 Other | | 0.09268 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553193 -396.35135 -396.35135 -112.25616 371.91196 123.10326 -831.7837 -396.35135 0 1553200 -396.35436 -396.35436 77.391148 138.05634 16.398048 77.719059 -396.35436 0 1553300 -396.35542 -396.35542 2.4045401 4.4734989 -4.9202693 7.6603906 -396.35542 0 1553400 -396.35542 -396.35542 -1.3091005 -0.99900187 -1.7186211 -1.2096784 -396.35542 0 1553500 -396.35542 -396.35542 -0.36838656 0.29938866 -0.72107733 -0.68347101 -396.35542 0 1553600 -396.35542 -396.35542 -0.0095339089 -0.049784815 0.028258511 -0.0070754224 -396.35542 0 1553700 -396.35542 -396.35542 -5.3776138e-07 6.333572e-06 -7.9659202e-06 1.9064075e-08 -396.35542 0 1553800 -396.35542 -396.35542 1.1438217e-08 1.4804422e-08 9.9407326e-09 9.5694957e-09 -396.35542 0 1553895 -396.35542 -396.35542 4.8870933e-09 4.5695529e-09 6.7736594e-09 3.3180677e-09 -396.35542 0 Loop time of 1.17987 on 1 procs for 702 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.351354646 -396.355421047 -396.355421047 Force two-norm initial, final = 0.832759 9.25769e-12 Force max component initial, final = 0.726589 5.91623e-12 Final line search alpha, max atom move = 1 5.91623e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0002 | 1.0002 | 1.0002 | 0.0 | 84.77 Neigh | 0.022022 | 0.022022 | 0.022022 | 0.0 | 1.87 Comm | 0.049254 | 0.049254 | 0.049254 | 0.0 | 4.17 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.06 Other | | 0.1075 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553895 -396.49325 -396.49325 -160.43294 244.69878 142.36344 -868.36106 -396.49325 0 1553900 -396.49575 -396.49575 242.83639 230.26387 413.16827 85.077023 -396.49575 0 1554000 -396.49679 -396.49679 0.27028038 -0.44961787 3.2842896 -2.0238306 -396.49679 0 1554100 -396.4968 -396.4968 -1.4210509 -0.51340598 -1.7679559 -1.9817908 -396.4968 0 1554200 -396.4968 -396.4968 -0.12375656 -0.025123193 -0.3379571 -0.0081893861 -396.4968 0 1554300 -396.4968 -396.4968 -0.22852538 -0.12168379 -0.32776756 -0.23612478 -396.4968 0 1554400 -396.4968 -396.4968 -0.00015759809 -0.0005191578 -0.0023188354 0.002365199 -396.4968 0 1554500 -396.4968 -396.4968 2.6202545e-06 5.4531497e-06 -5.2638722e-06 7.6714862e-06 -396.4968 0 1554600 -396.4968 -396.4968 -1.0106169e-08 -8.9731837e-09 -1.3987846e-08 -7.3574772e-09 -396.4968 0 1554680 -396.4968 -396.4968 -2.1911678e-09 -2.4923762e-10 -2.9081073e-09 -3.4161584e-09 -396.4968 0 Loop time of 0.997089 on 1 procs for 785 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.493246078 -396.49680254 -396.49680254 Force two-norm initial, final = 0.823947 8.54372e-12 Force max component initial, final = 0.758432 2.98458e-12 Final line search alpha, max atom move = 1 2.98458e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81958 | 0.81958 | 0.81958 | 0.0 | 82.20 Neigh | 0.082906 | 0.082906 | 0.082906 | 0.0 | 8.31 Comm | 0.023678 | 0.023678 | 0.023678 | 0.0 | 2.37 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.08 Other | | 0.06999 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554680 -396.61852 -396.61852 -146.12719 114.53698 187.99391 -740.91246 -396.61852 0 1554700 -396.62034 -396.62034 2.174217 -124.64894 85.980899 45.190688 -396.62034 0 1554800 -396.62057 -396.62057 0.45889329 0.56307235 -0.12396783 0.93757535 -396.62057 0 1554900 -396.62057 -396.62057 0.15687473 -0.23124618 -0.3027651 1.0046355 -396.62057 0 1555000 -396.62057 -396.62057 0.030385109 -0.13199585 0.023933825 0.19921735 -396.62057 0 1555100 -396.62057 -396.62057 -0.0019048903 -0.0093420376 -0.0054459826 0.0090733494 -396.62057 0 1555200 -396.62057 -396.62057 -1.1585266e-07 5.3632944e-07 5.8071236e-07 -1.4645998e-06 -396.62057 0 1555300 -396.62057 -396.62057 -6.6730312e-09 -8.4497845e-09 -6.145603e-09 -5.4237061e-09 -396.62057 0 1555400 -396.62057 -396.62057 -1.3856971e-09 -2.4570996e-10 -2.1361074e-09 -1.7752739e-09 -396.62057 0 1555402 -396.62057 -396.62057 -4.5637566e-09 -8.1395699e-09 -1.7772724e-09 -3.7744275e-09 -396.62057 0 Loop time of 0.918775 on 1 procs for 722 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.618518276 -396.620567738 -396.620567738 Force two-norm initial, final = 0.691552 8.19029e-12 Force max component initial, final = 0.647022 7.10621e-12 Final line search alpha, max atom move = 1 7.10621e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78112 | 0.78112 | 0.78112 | 0.0 | 85.02 Neigh | 0.023346 | 0.023346 | 0.023346 | 0.0 | 2.54 Comm | 0.021332 | 0.021332 | 0.021332 | 0.0 | 2.32 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.08 Other | | 0.09207 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1555402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555402 -396.71832 -396.71832 -157.40139 -53.814285 212.90319 -631.29309 -396.71832 0 1555500 -396.71974 -396.71974 1.9150704 4.4684193 3.2379854 -1.9611934 -396.71974 0 1555600 -396.71974 -396.71974 0.41919244 1.4977344 -0.20413496 -0.036022126 -396.71974 0 1555700 -396.71974 -396.71974 0.82791908 -0.23959461 1.0875174 1.6358344 -396.71974 0 1555800 -396.71974 -396.71974 1.3610956 1.6262263 1.6172582 0.83980222 -396.71974 0 1555900 -396.71974 -396.71974 0.0067896354 0.0024470732 0.011718951 0.0062028821 -396.71974 0 1556000 -396.71974 -396.71974 0.00015996355 0.00013810493 0.00018770083 0.00015408488 -396.71974 0 1556100 -396.71974 -396.71974 3.2169483e-05 2.748466e-05 3.7916784e-05 3.1107006e-05 -396.71974 0 1556200 -396.71974 -396.71974 5.4699547e-10 4.1682527e-09 -1.6663737e-09 -8.6089258e-10 -396.71974 0 1556230 -396.71974 -396.71974 8.8089636e-10 3.5070379e-10 6.7521892e-10 1.6167664e-09 -396.71974 0 Loop time of 1.09338 on 1 procs for 828 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 = -396.71832048 -396.719744088 -396.719744088 Force two-norm initial, final = 0.595271 2.7029e-12 Force max component initial, final = 0.551229 1.412e-12 Final line search alpha, max atom move = 1 1.412e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9353 | 0.9353 | 0.9353 | 0.0 | 85.54 Neigh | 0.029276 | 0.029276 | 0.029276 | 0.0 | 2.68 Comm | 0.040857 | 0.040857 | 0.040857 | 0.0 | 3.74 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.08 Other | | 0.08691 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556230 -396.79172 -396.79172 -198.9655 -249.15179 207.74769 -555.49241 -396.79172 0 1556300 -396.79292 -396.79292 13.40784 12.463232 30.69024 -2.92995 -396.79292 0 1556400 -396.79294 -396.79294 3.2749281 1.7987828 5.5012881 2.5247135 -396.79294 0 1556500 -396.79295 -396.79295 0.24773536 -0.51762241 0.53175017 0.72907831 -396.79295 0 1556600 -396.79296 -396.79296 3.2171389 5.1036384 2.6491839 1.8985945 -396.79296 0 1556700 -396.79296 -396.79296 -0.054151847 -0.020282316 -0.036612014 -0.10556121 -396.79296 0 1556800 -396.79296 -396.79296 -0.00026581114 0.00012320898 0.00037169518 -0.0012923376 -396.79296 0 1556900 -396.79296 -396.79296 -6.4005922e-06 -1.4266259e-06 0.00011135391 -0.00012912906 -396.79296 0 1556994 -396.79296 -396.79296 -1.0855345e-08 -2.2366367e-07 1.6215318e-07 2.8944452e-08 -396.79296 0 Loop time of 1.36005 on 1 procs for 764 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.79172097 -396.792958279 -396.792958279 Force two-norm initial, final = 0.571232 3.09654e-10 Force max component initial, final = 0.484979 1.95256e-10 Final line search alpha, max atom move = 1 1.95256e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.067 | 1.067 | 1.067 | 0.0 | 78.45 Neigh | 0.095395 | 0.095395 | 0.095395 | 0.0 | 7.01 Comm | 0.024575 | 0.024575 | 0.024575 | 0.0 | 1.81 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.06 Other | | 0.1721 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556994 -396.84133 -396.84133 -238.53237 -434.14845 180.48932 -461.93799 -396.84133 0 1557000 -396.84197 -396.84197 30.882399 -51.973922 33.800417 110.8207 -396.84197 0 1557100 -396.84233 -396.84233 -2.2064939 -0.5751345 0.34947916 -6.3938262 -396.84233 0 1557200 -396.84233 -396.84233 0.81537412 0.59374554 0.69766681 1.15471 -396.84233 0 1557300 -396.84233 -396.84233 0.05846512 -0.031967413 -0.019013922 0.22637669 -396.84233 0 1557400 -396.84233 -396.84233 -0.00078733059 9.5294692e-05 0.00049306263 -0.0029503491 -396.84233 0 1557500 -396.84233 -396.84233 -1.5351029e-06 -4.6589562e-06 1.7161031e-06 -1.6624556e-06 -396.84233 0 1557600 -396.84233 -396.84233 -5.5306517e-11 -7.7724046e-09 -5.6471611e-09 1.3253646e-08 -396.84233 0 1557671 -396.84233 -396.84233 -1.3035452e-09 -1.2583806e-08 -3.0018464e-10 8.9733548e-09 -396.84233 0 Loop time of 0.931247 on 1 procs for 677 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.84133239 -396.842334367 -396.842334367 Force two-norm initial, final = 0.582855 1.36903e-11 Force max component initial, final = 0.403231 1.09847e-11 Final line search alpha, max atom move = 1 1.09847e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74545 | 0.74545 | 0.74545 | 0.0 | 80.05 Neigh | 0.052894 | 0.052894 | 0.052894 | 0.0 | 5.68 Comm | 0.038736 | 0.038736 | 0.038736 | 0.0 | 4.16 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.08 Other | | 0.0933 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557671 -396.86915 -396.86915 -186.49237 -511.43613 212.39623 -260.43719 -396.86915 0 1557700 -396.86952 -396.86952 18.403558 11.67679 15.927114 27.60677 -396.86952 0 1557800 -396.86957 -396.86957 0.56743011 -1.9328374 3.091872 0.54325577 -396.86957 0 1557900 -396.86957 -396.86957 -0.50689666 -1.4335641 0.24111079 -0.32823666 -396.86957 0 1558000 -396.86957 -396.86957 -0.26201065 0.32521259 -0.63637161 -0.47487292 -396.86957 0 1558100 -396.86957 -396.86957 0.069842625 0.059634053 0.049427847 0.10046597 -396.86957 0 1558200 -396.86957 -396.86957 7.6846209e-06 -6.3538958e-05 -6.4006281e-05 0.0001505991 -396.86957 0 1558300 -396.86957 -396.86957 4.3590157e-08 5.9910771e-09 6.1152228e-08 6.3627165e-08 -396.86957 0 1558392 -396.86957 -396.86957 -1.6122049e-11 6.3082908e-09 -1.8156458e-09 -4.5410112e-09 -396.86957 0 Loop time of 1.04765 on 1 procs for 721 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 = -396.869154087 -396.869572263 -396.869572263 Force two-norm initial, final = 0.537228 7.58808e-12 Force max component initial, final = 0.446348 5.50634e-12 Final line search alpha, max atom move = 1 5.50634e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87629 | 0.87629 | 0.87629 | 0.0 | 83.64 Neigh | 0.042058 | 0.042058 | 0.042058 | 0.0 | 4.01 Comm | 0.052918 | 0.052918 | 0.052918 | 0.0 | 5.05 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.08 Other | | 0.07541 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 83 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558392 -396.8739 -396.8739 -75.188932 -484.76046 290.42025 -31.226583 -396.8739 0 1558400 -396.87402 -396.87402 -2.7998268 -2.7107718 -3.7977333 -1.8909753 -396.87402 0 1558500 -396.87403 -396.87403 0.74137678 -0.56548906 1.6889637 1.1006557 -396.87403 0 1558600 -396.87403 -396.87403 0.097753965 0.17077381 0.032137317 0.090350763 -396.87403 0 1558700 -396.87403 -396.87403 0.20262535 -0.22814627 0.37162812 0.46439419 -396.87403 0 1558800 -396.87403 -396.87403 0.0083802805 0.011829268 -0.01410863 0.027420203 -396.87403 0 1558900 -396.87403 -396.87403 0.001594704 0.013892064 -0.003099902 -0.0060080504 -396.87403 0 1559000 -396.87403 -396.87403 -2.3516092e-06 -7.681412e-06 -1.4571826e-06 2.0837668e-06 -396.87403 0 1559100 -396.87403 -396.87403 -1.1956474e-07 -1.575794e-07 -1.5774321e-07 -4.3371608e-08 -396.87403 0 1559155 -396.87403 -396.87403 -5.981179e-09 -6.4583837e-09 -5.7745953e-09 -5.710558e-09 -396.87403 0 Loop time of 0.897023 on 1 procs for 763 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 = -396.873903191 -396.87403483 -396.87403483 Force two-norm initial, final = 0.494149 1.12497e-11 Force max component initial, final = 0.423007 5.63725e-12 Final line search alpha, max atom move = 1 5.63725e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78003 | 0.78003 | 0.78003 | 0.0 | 86.96 Neigh | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.13 Comm | 0.038473 | 0.038473 | 0.038473 | 0.0 | 4.29 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.09 Other | | 0.0764 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1559155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559155 -396.85434 -396.85434 18.258312 -415.17851 355.92737 114.02607 -396.85434 0 1559200 -396.85447 -396.85447 -6.0010808 1.6713132 -6.7670239 -12.907532 -396.85447 0 1559300 -396.85447 -396.85447 -0.97147196 -0.9431716 -0.55197068 -1.4192736 -396.85447 0 1559400 -396.85447 -396.85447 -0.35830287 -0.79154173 -1.0226148 0.73924794 -396.85447 0 1559500 -396.85447 -396.85447 -0.098095399 0.084116062 -0.23261062 -0.14579163 -396.85447 0 1559600 -396.85447 -396.85447 -0.021040529 -0.044749204 -0.0083261223 -0.01004626 -396.85447 0 1559700 -396.85447 -396.85447 1.1487606e-05 -0.00035469707 0.00056917775 -0.00018001786 -396.85447 0 1559800 -396.85447 -396.85447 6.8139026e-05 8.476282e-05 5.2602358e-05 6.70519e-05 -396.85447 0 1559900 -396.85447 -396.85447 2.5830024e-07 -2.7116195e-07 -5.1719991e-07 1.5632626e-06 -396.85447 0 1560000 -396.85447 -396.85447 -4.4973371e-09 -2.1478676e-08 1.7437083e-08 -9.4504183e-09 -396.85447 0 1560078 -396.85447 -396.85447 -1.0609251e-09 -3.0172649e-09 -5.656025e-10 4.0009218e-10 -396.85447 0 Loop time of 1.16376 on 1 procs for 923 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 = -396.854336949 -396.854469153 -396.854469153 Force two-norm initial, final = 0.487638 4.24058e-12 Force max component initial, final = 0.36227 2.63364e-12 Final line search alpha, max atom move = 1 2.63364e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95103 | 0.95103 | 0.95103 | 0.0 | 81.72 Neigh | 0.0084915 | 0.0084915 | 0.0084915 | 0.0 | 0.73 Comm | 0.028578 | 0.028578 | 0.028578 | 0.0 | 2.46 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.09 Other | | 0.1744 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560078 -396.89496 -396.89496 -132.09069 -76.43046 -97.09172 -222.7499 -396.89496 0 1560100 -396.89506 -396.89506 6.0588968 15.158756 10.759271 -7.7413362 -396.89506 0 1560200 -396.89507 -396.89507 -0.14700374 0.4187106 -0.7358005 -0.12392131 -396.89507 0 1560300 -396.89507 -396.89507 -0.66994515 -0.64347246 -1.1899455 -0.17641752 -396.89507 0 1560400 -396.89507 -396.89507 -0.055205232 0.069884223 -0.10562283 -0.12987709 -396.89507 0 1560500 -396.89507 -396.89507 1.0890583e-05 0.0001254001 -4.8814944e-05 -4.3913406e-05 -396.89507 0 1560600 -396.89507 -396.89507 -3.7346424e-08 -8.4335672e-07 5.1102081e-07 2.2029664e-07 -396.89507 0 1560700 -396.89507 -396.89507 -2.5096496e-09 -4.7505985e-09 -1.4119989e-09 -1.3663513e-09 -396.89507 0 1560742 -396.89507 -396.89507 -2.4789059e-10 1.3658793e-09 1.8116635e-09 -3.9212145e-09 -396.89507 0 Loop time of 0.868089 on 1 procs for 664 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.894963847 -396.895069611 -396.895069611 Force two-norm initial, final = 0.224259 4.6762e-12 Force max component initial, final = 0.194365 3.42151e-12 Final line search alpha, max atom move = 1 3.42151e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7343 | 0.7343 | 0.7343 | 0.0 | 84.59 Neigh | 0.045434 | 0.045434 | 0.045434 | 0.0 | 5.23 Comm | 0.020905 | 0.020905 | 0.020905 | 0.0 | 2.41 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.08 Other | | 0.06657 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560742 -396.8552 -396.8552 129.98277 -278.54561 443.87952 224.6144 -396.8552 0 1560800 -396.8554 -396.8554 -4.68763 -5.3482696 -11.030177 2.3155569 -396.8554 0 1560900 -396.8554 -396.8554 -0.86096707 -1.4649585 0.65669842 -1.7746411 -396.8554 0 1561000 -396.8554 -396.8554 -1.3014298 0.015070431 -1.3856542 -2.5337056 -396.8554 0 1561100 -396.8554 -396.8554 0.04135324 0.026611959 -0.38687592 0.48432368 -396.8554 0 1561200 -396.8554 -396.8554 0.0411996 -0.020113515 0.04408924 0.099623075 -396.8554 0 1561300 -396.8554 -396.8554 0.0016891805 0.0015347636 0.002383941 0.001148837 -396.8554 0 1561400 -396.8554 -396.8554 2.0326885e-05 3.9807254e-05 1.293719e-05 8.23621e-06 -396.8554 0 1561500 -396.8554 -396.8554 5.0122122e-07 1.5727597e-07 1.5441418e-07 1.1919735e-06 -396.8554 0 1561587 -396.8554 -396.8554 8.5414462e-10 1.0068929e-10 -5.9751277e-11 2.5214958e-09 -396.8554 0 Loop time of 1.36307 on 1 procs for 845 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.855199553 -396.855402227 -396.855402227 Force two-norm initial, final = 0.4985 5.38568e-12 Force max component initial, final = 0.387283 2.20002e-12 Final line search alpha, max atom move = 1 2.20002e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1862 | 1.1862 | 1.1862 | 0.0 | 87.02 Neigh | 0.04123 | 0.04123 | 0.04123 | 0.0 | 3.02 Comm | 0.050437 | 0.050437 | 0.050437 | 0.0 | 3.70 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.07 Other | | 0.08412 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 1561587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561587 -396.79676 -396.79676 262.62401 -116.21718 451.07206 453.01716 -396.79676 0 1561600 -396.79734 -396.79734 2.5639544 -1.9594233 11.326679 -1.675392 -396.79734 0 1561700 -396.79749 -396.79749 0.38946759 -5.8596876 2.2564602 4.7716302 -396.79749 0 1561800 -396.79749 -396.79749 1.4795918 0.1789589 3.7380257 0.52179083 -396.79749 0 1561900 -396.79749 -396.79749 -0.94420681 -0.38625583 -1.1300935 -1.3162711 -396.79749 0 1562000 -396.79749 -396.79749 1.2098102 1.5698907 1.5025395 0.55700033 -396.79749 0 1562100 -396.79749 -396.79749 0.051443963 0.20741322 0.010178669 -0.063259999 -396.79749 0 1562200 -396.79749 -396.79749 0.013394783 0.053099924 0.0037159132 -0.016631488 -396.79749 0 1562300 -396.79749 -396.79749 -0.0039018053 2.5949171e-05 -0.00077923323 -0.010952132 -396.79749 0 1562312 -396.79749 -396.79749 -0.0053831275 -0.01574511 -0.039130174 0.038725901 -396.79749 0 Loop time of 0.952416 on 1 procs for 725 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.796758219 -396.797488138 -396.797488138 Force two-norm initial, final = 0.574098 5.05111e-05 Force max component initial, final = 0.39529 3.41429e-05 Final line search alpha, max atom move = 1 3.41429e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78303 | 0.78303 | 0.78303 | 0.0 | 82.22 Neigh | 0.061109 | 0.061109 | 0.061109 | 0.0 | 6.42 Comm | 0.023457 | 0.023457 | 0.023457 | 0.0 | 2.46 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.08 Other | | 0.08387 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 44 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 : 1562312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562312 -396.73336 -396.73336 367.24065 -7.0391455 409.96727 698.79382 -396.73336 0 1562400 -396.73531 -396.73531 -3.9598881 -11.298051 5.4105046 -5.9921175 -396.73531 0 1562500 -396.73532 -396.73532 -1.985587 -1.2308077 -2.1936181 -2.532335 -396.73532 0 1562600 -396.73532 -396.73532 -0.63477765 -0.43634598 -0.64662181 -0.82136516 -396.73532 0 1562700 -396.73532 -396.73532 -0.022324607 -0.011249043 -0.014806544 -0.040918234 -396.73532 0 1562800 -396.73532 -396.73532 -6.3814672e-06 1.4961167e-05 -8.8461912e-07 -3.322095e-05 -396.73532 0 1562900 -396.73532 -396.73532 1.5426894e-09 -6.9011693e-09 5.9103265e-09 5.6189109e-09 -396.73532 0 1563000 -396.73532 -396.73532 1.5800048e-09 4.9595702e-10 5.0963176e-10 3.7344257e-09 -396.73532 0 1563048 -396.73532 -396.73532 -1.603594e-09 1.1131191e-08 1.7269709e-08 -3.3211682e-08 -396.73532 0 Loop time of 1.11897 on 1 procs for 736 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.733361973 -396.735320815 -396.735320815 Force two-norm initial, final = 0.724188 3.46491e-11 Force max component initial, final = 0.609857 2.89845e-11 Final line search alpha, max atom move = 1 2.89845e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94873 | 0.94873 | 0.94873 | 0.0 | 84.79 Neigh | 0.041259 | 0.041259 | 0.041259 | 0.0 | 3.69 Comm | 0.023856 | 0.023856 | 0.023856 | 0.0 | 2.13 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.07 Other | | 0.1041 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563048 -396.67674 -396.67674 265.41618 -166.0133 326.54237 635.71946 -396.67674 0 1563100 -396.67835 -396.67835 -23.258418 -1.1455272 -63.440057 -5.1896691 -396.67835 0 1563200 -396.6784 -396.6784 1.3957381 -0.45736351 2.1863712 2.4582067 -396.6784 0 1563300 -396.6784 -396.6784 1.2594942 0.043324344 2.2197058 1.5154523 -396.6784 0 1563400 -396.6784 -396.6784 0.42102661 2.3666094 -1.3583865 0.25485698 -396.6784 0 1563500 -396.6784 -396.6784 -0.058261186 -0.093480494 0.014636817 -0.095939882 -396.6784 0 1563600 -396.6784 -396.6784 -0.014449044 0.017195336 -0.031477742 -0.029064728 -396.6784 0 1563700 -396.6784 -396.6784 -0.0092041657 -0.015982372 0.0016041042 -0.013234229 -396.6784 0 1563800 -396.6784 -396.6784 -0.00071127511 -0.00076700716 -0.00096744201 -0.00039937615 -396.6784 0 1563892 -396.6784 -396.6784 2.3980136e-07 3.5066092e-07 3.8840881e-07 -1.9665664e-08 -396.6784 0 Loop time of 1.15342 on 1 procs for 844 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 = -396.676737664 -396.678397834 -396.678397834 Force two-norm initial, final = 0.655994 8.74807e-10 Force max component initial, final = 0.554958 3.39103e-10 Final line search alpha, max atom move = 1 3.39103e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9655 | 0.9655 | 0.9655 | 0.0 | 83.71 Neigh | 0.052918 | 0.052918 | 0.052918 | 0.0 | 4.59 Comm | 0.025538 | 0.025538 | 0.025538 | 0.0 | 2.21 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.07 Other | | 0.1085 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 1563892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563892 -396.62775 -396.62775 115.6236 -352.40068 233.85743 465.41404 -396.62775 0 1563900 -396.62837 -396.62837 90.409352 32.497125 97.468702 141.26223 -396.62837 0 1564000 -396.62865 -396.62865 6.6620018 3.9373032 9.2960995 6.7526027 -396.62865 0 1564100 -396.62865 -396.62865 1.9473896 2.1122946 1.0018725 2.7280017 -396.62865 0 1564200 -396.62865 -396.62865 -0.35415455 -0.49816565 -0.9890825 0.42478449 -396.62865 0 1564300 -396.62865 -396.62865 0.10783152 0.15476181 -0.0053469696 0.17407971 -396.62865 0 1564400 -396.62865 -396.62865 0.0023646865 0.0021799089 0.0027476361 0.0021665144 -396.62865 0 1564489 -396.62865 -396.62865 1.1097877e-06 2.4395666e-07 7.4434937e-06 -4.3580872e-06 -396.62865 0 Loop time of 1.00058 on 1 procs for 597 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 = -396.627749871 -396.628650919 -396.628650919 Force two-norm initial, final = 0.55796 3.91798e-08 Force max component initial, final = 0.406369 9.80882e-09 Final line search alpha, max atom move = 1 9.80882e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83416 | 0.83416 | 0.83416 | 0.0 | 83.37 Neigh | 0.03991 | 0.03991 | 0.03991 | 0.0 | 3.99 Comm | 0.035894 | 0.035894 | 0.035894 | 0.0 | 3.59 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.06 Other | | 0.08983 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564489 -396.58898 -396.58898 35.229373 -349.31329 145.5817 309.41971 -396.58898 0 1564500 -396.5893 -396.5893 -11.933387 -89.858463 -8.0730677 62.131371 -396.5893 0 1564600 -396.58939 -396.58939 0.74631189 0.13971574 0.78230337 1.3169166 -396.58939 0 1564700 -396.58939 -396.58939 -0.049833553 -0.023342282 -0.00074491615 -0.12541346 -396.58939 0 1564800 -396.58939 -396.58939 -0.0015145927 0.00055484061 -0.00084023593 -0.0042583827 -396.58939 0 1564900 -396.58939 -396.58939 -3.1438891e-08 6.6134358e-06 6.0100503e-06 -1.2717803e-05 -396.58939 0 1565000 -396.58939 -396.58939 1.7055527e-08 2.3779408e-08 1.7864663e-08 9.5225095e-09 -396.58939 0 1565093 -396.58939 -396.58939 -1.2789149e-09 1.2965442e-09 4.0721997e-10 -5.5405088e-09 -396.58939 0 Loop time of 0.766834 on 1 procs for 604 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 = -396.588983838 -396.589389152 -396.589389152 Force two-norm initial, final = 0.431399 5.59332e-12 Force max component initial, final = 0.305027 4.83742e-12 Final line search alpha, max atom move = 1 4.83742e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67575 | 0.67575 | 0.67575 | 0.0 | 88.12 Neigh | 0.009882 | 0.009882 | 0.009882 | 0.0 | 1.29 Comm | 0.019062 | 0.019062 | 0.019062 | 0.0 | 2.49 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.09 Other | | 0.06133 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1565093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565093 -396.56544 -396.56544 -2.2104325 -216.1876 55.980015 153.57629 -396.56544 0 1565100 -396.56551 -396.56551 9.0720874 7.6256124 2.7107039 16.879946 -396.56551 0 1565200 -396.56555 -396.56555 1.3556941 1.6353202 1.8218848 0.60987733 -396.56555 0 1565300 -396.56555 -396.56555 -0.0013339401 -0.085803887 0.015169939 0.066632128 -396.56555 0 1565400 -396.56555 -396.56555 -0.0006180573 -0.00035156797 -0.0065003058 0.0049977019 -396.56555 0 1565500 -396.56555 -396.56555 -0.0001143086 -0.00011655806 -0.00011415685 -0.0001122109 -396.56555 0 1565600 -396.56555 -396.56555 -4.7520872e-09 5.4606287e-09 -2.1682637e-08 1.9657469e-09 -396.56555 0 1565606 -396.56555 -396.56555 1.1029271e-08 7.0595708e-09 -1.6564831e-10 2.6193891e-08 -396.56555 0 Loop time of 0.564117 on 1 procs for 513 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.565440954 -396.565547192 -396.565547192 Force two-norm initial, final = 0.238523 2.38441e-11 Force max component initial, final = 0.188787 2.28719e-11 Final line search alpha, max atom move = 1 2.28719e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48438 | 0.48438 | 0.48438 | 0.0 | 85.87 Neigh | 0.01295 | 0.01295 | 0.01295 | 0.0 | 2.30 Comm | 0.015938 | 0.015938 | 0.015938 | 0.0 | 2.83 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.09 Other | | 0.05023 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565606 -396.56041 -396.56041 -33.742101 -40.911825 -38.577562 -21.736915 -396.56041 0 1565700 -396.56043 -396.56043 1.4240153 3.2268398 2.2645123 -1.2193062 -396.56043 0 1565800 -396.56043 -396.56043 0.4686891 0.043250802 0.44039718 0.92241931 -396.56043 0 1565900 -396.56043 -396.56043 0.55092789 1.291901 0.43732398 -0.076441284 -396.56043 0 1566000 -396.56043 -396.56043 -0.13568102 -0.082057842 -0.15156004 -0.17342519 -396.56043 0 1566100 -396.56043 -396.56043 -0.00019027379 -0.00016528382 0.00022962824 -0.0006351658 -396.56043 0 1566200 -396.56043 -396.56043 6.5370333e-06 1.2971066e-05 1.7598346e-05 -1.0958312e-05 -396.56043 0 1566300 -396.56043 -396.56043 3.0797517e-07 5.4936656e-07 5.3579536e-07 -1.612364e-07 -396.56043 0 1566347 -396.56043 -396.56043 -3.4195384e-08 -3.1965354e-08 -6.3597776e-09 -6.426102e-08 -396.56043 0 Loop time of 1.14028 on 1 procs for 741 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.560409286 -396.560431825 -396.560431825 Force two-norm initial, final = 0.0547065 7.2754e-11 Force max component initial, final = 0.0357267 5.61152e-11 Final line search alpha, max atom move = 1 5.61152e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96489 | 0.96489 | 0.96489 | 0.0 | 84.62 Neigh | 0.0053241 | 0.0053241 | 0.0053241 | 0.0 | 0.47 Comm | 0.022388 | 0.022388 | 0.022388 | 0.0 | 1.96 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.07 Other | | 0.1467 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 1566347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566347 -396.57398 -396.57398 -72.113575 128.80931 -134.61041 -210.53962 -396.57398 0 1566400 -396.57419 -396.57419 5.0710087 3.6672321 7.1377732 4.408021 -396.57419 0 1566500 -396.57419 -396.57419 -0.69902974 -0.84036736 -0.55896123 -0.69776062 -396.57419 0 1566600 -396.57419 -396.57419 -0.20965201 -0.47279283 -0.034590134 -0.12157307 -396.57419 0 1566700 -396.57419 -396.57419 0.10199573 -1.1373051 0.25206197 1.1912303 -396.57419 0 1566800 -396.57419 -396.57419 -0.040162126 -0.041244516 -0.066294282 -0.01294758 -396.57419 0 1566900 -396.57419 -396.57419 -8.0676545e-05 -8.1392142e-05 -9.0365684e-05 -7.027181e-05 -396.57419 0 1567000 -396.57419 -396.57419 -5.1988687e-07 -2.2519573e-06 -1.3047996e-06 1.9970962e-06 -396.57419 0 1567042 -396.57419 -396.57419 1.4712258e-09 -1.037746e-08 -6.6726678e-08 8.1517815e-08 -396.57419 0 Loop time of 1.20285 on 1 procs for 695 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.573983954 -396.574192347 -396.574192347 Force two-norm initial, final = 0.249838 1.34841e-10 Force max component initial, final = 0.183851 7.11872e-11 Final line search alpha, max atom move = 1 7.11872e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0502 | 1.0502 | 1.0502 | 0.0 | 87.31 Neigh | 0.012139 | 0.012139 | 0.012139 | 0.0 | 1.01 Comm | 0.045401 | 0.045401 | 0.045401 | 0.0 | 3.77 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.06 Other | | 0.09422 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1567042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567042 -396.60359 -396.60359 -129.94646 233.8988 -228.6435 -395.09469 -396.60359 0 1567100 -396.60423 -396.60423 -1.7689202 -1.0198372 -0.98697923 -3.2999441 -396.60423 0 1567200 -396.60424 -396.60424 -0.6893782 -2.2132922 0.14597468 -0.00081708829 -396.60424 0 1567300 -396.60424 -396.60424 -0.05577114 -0.45027442 0.078010092 0.20495091 -396.60424 0 1567400 -396.60424 -396.60424 -0.037127465 -0.020309152 -0.047698471 -0.043374773 -396.60424 0 1567500 -396.60424 -396.60424 -0.00023317708 -0.0064973001 -0.001386293 0.0071840618 -396.60424 0 1567600 -396.60424 -396.60424 -1.0464176e-06 -2.9307772e-05 -1.4601788e-05 4.0770307e-05 -396.60424 0 1567700 -396.60424 -396.60424 5.9586911e-08 2.6765138e-07 -1.0289359e-06 9.400453e-07 -396.60424 0 1567800 -396.60424 -396.60424 -1.6079958e-10 4.3154123e-07 -4.387911e-07 6.767469e-09 -396.60424 0 1567843 -396.60424 -396.60424 -4.2099956e-09 -5.9706367e-09 -3.0332637e-09 -3.6260864e-09 -396.60424 0 Loop time of 1.45122 on 1 procs for 801 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 = -396.603587168 -396.604243486 -396.604243486 Force two-norm initial, final = 0.455338 7.00844e-12 Force max component initial, final = 0.344989 5.21196e-12 Final line search alpha, max atom move = 1 5.21196e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2374 | 1.2374 | 1.2374 | 0.0 | 85.27 Neigh | 0.061242 | 0.061242 | 0.061242 | 0.0 | 4.22 Comm | 0.026677 | 0.026677 | 0.026677 | 0.0 | 1.84 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.06 Other | | 0.1247 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1567843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567843 -396.64626 -396.64626 -241.80599 173.93718 -324.4632 -574.89194 -396.64626 0 1567900 -396.64757 -396.64757 -23.805338 -12.111714 -22.215037 -37.089263 -396.64757 0 1568000 -396.64764 -396.64764 1.4502355 1.6280586 1.7832215 0.93942656 -396.64764 0 1568100 -396.64764 -396.64764 -0.54252386 -0.092167631 -0.97001314 -0.5653908 -396.64764 0 1568200 -396.64764 -396.64764 0.41969489 0.49974881 0.19735751 0.56197835 -396.64764 0 1568300 -396.64764 -396.64764 -0.11766297 -0.48949997 0.048164542 0.088346525 -396.64764 0 1568400 -396.64764 -396.64764 -0.10102993 -0.093605359 -0.10578194 -0.10370248 -396.64764 0 1568500 -396.64764 -396.64764 -0.063237858 -0.019521153 -0.075278494 -0.094913927 -396.64764 0 1568501 -396.64764 -396.64764 0.052824989 0.15818396 0.0078550294 -0.0075640166 -396.64764 0 Loop time of 1.16241 on 1 procs for 658 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 = -396.646256419 -396.647638357 -396.647638357 Force two-norm initial, final = 0.608552 0.000146277 Force max component initial, final = 0.501926 0.000138058 Final line search alpha, max atom move = 1 0.000138058 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92664 | 0.92664 | 0.92664 | 0.0 | 79.72 Neigh | 0.040108 | 0.040108 | 0.040108 | 0.0 | 3.45 Comm | 0.036084 | 0.036084 | 0.036084 | 0.0 | 3.10 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.07 Other | | 0.1587 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568501 -396.70062 -396.70062 -366.46163 29.098057 -417.60499 -710.87795 -396.70062 0 1568600 -396.70271 -396.70271 -1.2469466 -1.6450024 -2.8167658 0.72092829 -396.70271 0 1568700 -396.70273 -396.70273 1.7068452 2.7441442 0.43320208 1.9431892 -396.70273 0 1568800 -396.70273 -396.70273 -0.79040425 -1.5213663 -1.8239304 0.97408387 -396.70273 0 1568900 -396.70273 -396.70273 0.00075693996 0.067464038 0.067437928 -0.13263115 -396.70273 0 1569000 -396.70273 -396.70273 -0.00070979738 -0.0007870069 -0.00067811603 -0.00066426921 -396.70273 0 1569100 -396.70273 -396.70273 7.07105e-06 4.3946674e-06 9.5880825e-06 7.2304002e-06 -396.70273 0 1569200 -396.70273 -396.70273 2.6220897e-08 7.2710036e-08 5.9277458e-08 -5.3324805e-08 -396.70273 0 1569253 -396.70273 -396.70273 8.7256075e-10 -3.2854817e-09 -1.31476e-09 7.217924e-09 -396.70273 0 Loop time of 1.08477 on 1 procs for 752 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 = -396.700617995 -396.702728404 -396.702728404 Force two-norm initial, final = 0.737402 8.06878e-12 Force max component initial, final = 0.620528 6.30059e-12 Final line search alpha, max atom move = 1 6.30059e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94139 | 0.94139 | 0.94139 | 0.0 | 86.78 Neigh | 0.031604 | 0.031604 | 0.031604 | 0.0 | 2.91 Comm | 0.021277 | 0.021277 | 0.021277 | 0.0 | 1.96 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.06 Other | | 0.08969 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569253 -396.76162 -396.76162 -328.41635 79.548954 -488.85387 -575.94413 -396.76162 0 1569300 -396.76284 -396.76284 31.552645 -38.002738 62.372009 70.288664 -396.76284 0 1569400 -396.76291 -396.76291 -5.4024245 -6.8490602 -4.3963971 -4.961816 -396.76291 0 1569500 -396.76291 -396.76291 0.82010122 -1.021278 1.9777748 1.5038069 -396.76291 0 1569600 -396.76291 -396.76291 0.31110874 0.28151477 -0.22345423 0.87526568 -396.76291 0 1569700 -396.76291 -396.76291 -0.25534147 -0.69280812 -0.50237592 0.42915963 -396.76291 0 1569800 -396.76291 -396.76291 -0.13885831 -0.71340179 -0.25423912 0.55106599 -396.76291 0 1569900 -396.76291 -396.76291 -0.18182657 -0.25344585 -0.15190824 -0.14012563 -396.76291 0 1570000 -396.76291 -396.76291 -0.00050683793 0.0025744208 -0.0037150868 -0.00037984777 -396.76291 0 1570100 -396.76291 -396.76291 5.8317832e-07 6.1561521e-07 5.8168423e-07 5.522355e-07 -396.76291 0 1570128 -396.76291 -396.76291 -8.1141047e-08 -1.8765537e-07 -2.5379534e-08 -3.0388237e-08 -396.76291 0 Loop time of 1.6174 on 1 procs for 875 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.761619917 -396.762908024 -396.762908024 Force two-norm initial, final = 0.67526 1.71157e-10 Force max component initial, final = 0.502601 1.63692e-10 Final line search alpha, max atom move = 1 1.63692e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3812 | 1.3812 | 1.3812 | 0.0 | 85.39 Neigh | 0.056145 | 0.056145 | 0.056145 | 0.0 | 3.47 Comm | 0.058176 | 0.058176 | 0.058176 | 0.0 | 3.60 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.05 Other | | 0.1208 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570128 -396.81172 -396.81172 -146.59906 321.31606 -510.31085 -250.8024 -396.81172 0 1570200 -396.81201 -396.81201 1.5803209 2.8401771 8.3161893 -6.4154039 -396.81201 0 1570300 -396.81201 -396.81201 1.2164427 1.0181387 1.2211962 1.409993 -396.81201 0 1570400 -396.81201 -396.81201 -0.0011158998 -0.00075139881 -0.00075079579 -0.0018455047 -396.81201 0 1570500 -396.81201 -396.81201 -5.4056898e-06 1.5243175e-05 -2.7254698e-05 -4.2055466e-06 -396.81201 0 1570530 -396.81201 -396.81201 -0.00015908745 -0.00015712133 -0.00016999367 -0.00015014735 -396.81201 0 Loop time of 0.594161 on 1 procs for 402 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 = -396.811717048 -396.812010877 -396.812010877 Force two-norm initial, final = 0.571653 2.41239e-07 Force max component initial, final = 0.445226 1.48348e-07 Final line search alpha, max atom move = 1 1.48348e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50047 | 0.50047 | 0.50047 | 0.0 | 84.23 Neigh | 0.017313 | 0.017313 | 0.017313 | 0.0 | 2.91 Comm | 0.012159 | 0.012159 | 0.012159 | 0.0 | 2.05 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.07 Other | | 0.06372 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570530 -396.83867 -396.83867 -39.778823 463.46426 -488.72333 -94.0774 -396.83867 0 1570600 -396.83884 -396.83884 1.9961752 3.3987917 2.8409002 -0.25116631 -396.83884 0 1570700 -396.83884 -396.83884 1.0202285 1.4990556 1.7651052 -0.20347543 -396.83884 0 1570800 -396.83884 -396.83884 1.1291894 1.1797861 1.9047049 0.30307722 -396.83884 0 1570900 -396.83885 -396.83885 -0.59821557 -1.778564 0.26319418 -0.27927696 -396.83885 0 1571000 -396.83885 -396.83885 -0.24396983 -0.28235547 -0.41889305 -0.030660971 -396.83885 0 1571100 -396.83885 -396.83885 0.05327312 0.049068975 -0.013126557 0.12387694 -396.83885 0 1571200 -396.83885 -396.83885 -0.046784507 0.025150224 0.026322541 -0.19182629 -396.83885 0 1571300 -396.83885 -396.83885 -0.0011160146 0.0013925134 -0.0017023546 -0.0030382026 -396.83885 0 1571400 -396.83885 -396.83885 3.240857e-09 7.7114782e-08 8.6186165e-08 -1.5357838e-07 -396.83885 0 1571500 -396.83885 -396.83885 3.9405365e-08 3.9398737e-08 3.2224833e-08 4.6592524e-08 -396.83885 0 1571560 -396.83885 -396.83885 -2.6155621e-09 -4.0005667e-09 -1.0313708e-09 -2.8147488e-09 -396.83885 0 Loop time of 1.3768 on 1 procs for 1030 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.838667719 -396.838845257 -396.838845257 Force two-norm initial, final = 0.593422 4.68799e-12 Force max component initial, final = 0.426351 3.48859e-12 Final line search alpha, max atom move = 1 3.48859e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2093 | 1.2093 | 1.2093 | 0.0 | 87.83 Neigh | 0.002758 | 0.002758 | 0.002758 | 0.0 | 0.20 Comm | 0.041009 | 0.041009 | 0.041009 | 0.0 | 2.98 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.07 Other | | 0.1226 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1571560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571560 -396.84008 -396.84008 36.455227 543.50466 -435.9905 1.8515166 -396.84008 0 1571600 -396.84025 -396.84025 -0.33867263 -0.25451977 -1.5442485 0.78275038 -396.84025 0 1571700 -396.84025 -396.84025 -1.9393093 -1.6525035 -2.0524837 -2.1129406 -396.84025 0 1571800 -396.84025 -396.84025 -0.18167667 0.027176544 -0.13078729 -0.44141927 -396.84025 0 1571900 -396.84025 -396.84025 -0.91483539 -0.69568283 -1.2201131 -0.82871019 -396.84025 0 1572000 -396.84025 -396.84025 -0.0068874156 0.018986497 0.01914393 -0.058792674 -396.84025 0 1572100 -396.84025 -396.84025 -0.00073851101 -0.0012795605 -0.00083615886 -9.9813694e-05 -396.84025 0 1572200 -396.84025 -396.84025 0.0006035029 0.00040641952 0.00017223404 0.0012318552 -396.84025 0 1572300 -396.84025 -396.84025 -2.7828461e-07 1.0017718e-06 1.6764361e-06 -3.5130617e-06 -396.84025 0 1572400 -396.84025 -396.84025 7.2426059e-09 4.8584886e-08 -1.6433286e-08 -1.0423783e-08 -396.84025 0 1572403 -396.84025 -396.84025 -2.1116031e-09 -6.0313943e-09 -1.8127868e-09 1.5093718e-09 -396.84025 0 Loop time of 1.20967 on 1 procs for 843 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 = -396.840076802 -396.84024934 -396.84024934 Force two-norm initial, final = 0.60787 6.87452e-12 Force max component initial, final = 0.474129 5.25952e-12 Final line search alpha, max atom move = 1 5.25952e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0459 | 1.0459 | 1.0459 | 0.0 | 86.46 Neigh | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.07 Comm | 0.047293 | 0.047293 | 0.047293 | 0.0 | 3.91 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.07 Other | | 0.1147 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1572403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572403 -396.81603 -396.81603 121.702 584.72876 -363.27102 143.64825 -396.81603 0 1572500 -396.81625 -396.81625 -1.0276692 -0.72735941 -0.60879246 -1.7468558 -396.81625 0 1572600 -396.81625 -396.81625 -0.95671881 -0.95131073 -0.44994043 -1.4689053 -396.81625 0 1572700 -396.81625 -396.81625 -0.35989738 0.085728448 -0.64602658 -0.51939399 -396.81625 0 1572800 -396.81625 -396.81625 -0.060461583 0.28831107 -0.48093992 0.0112441 -396.81625 0 1572900 -396.81625 -396.81625 0.0076469919 -0.056751474 0.026885775 0.052806674 -396.81625 0 1572945 -396.81625 -396.81625 -0.0065011137 -0.0081690113 -0.0030013903 -0.0083329394 -396.81625 0 Loop time of 0.667238 on 1 procs for 542 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 = -396.816026527 -396.816253471 -396.816253471 Force two-norm initial, final = 0.613979 1.11511e-05 Force max component initial, final = 0.510104 7.26981e-06 Final line search alpha, max atom move = 1 7.26981e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5519 | 0.5519 | 0.5519 | 0.0 | 82.71 Neigh | 0.0088394 | 0.0088394 | 0.0088394 | 0.0 | 1.32 Comm | 0.030128 | 0.030128 | 0.030128 | 0.0 | 4.52 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.08 Other | | 0.07574 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1572945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572945 -396.76684 -396.76684 208.06021 557.94904 -283.91287 350.14444 -396.76684 0 1573000 -396.76744 -396.76744 9.9340082 7.0904372 4.6500848 18.061503 -396.76744 0 1573100 -396.76745 -396.76745 -1.4125052 1.1189028 -4.5824401 -0.77397825 -396.76745 0 1573200 -396.76745 -396.76745 2.6101904 2.8388742 0.47446471 4.5172324 -396.76745 0 1573300 -396.76745 -396.76745 -0.24454352 -0.1488297 -0.28201413 -0.30278672 -396.76745 0 1573400 -396.76745 -396.76745 -0.018413183 -0.013922129 -0.022011638 -0.019305782 -396.76745 0 1573500 -396.76745 -396.76745 -0.00025448716 -0.00021006677 -0.0002390122 -0.0003143825 -396.76745 0 1573600 -396.76745 -396.76745 -3.9235923e-06 -4.3218645e-06 -3.6494586e-06 -3.7994536e-06 -396.76745 0 1573700 -396.76745 -396.76745 -1.2027729e-07 -1.1261116e-07 -1.1071769e-07 -1.3750302e-07 -396.76745 0 1573800 -396.76745 -396.76745 3.7550577e-09 5.5467771e-09 1.4319672e-08 -8.6012762e-09 -396.76745 0 1573879 -396.76745 -396.76745 -4.4678588e-10 -2.8153466e-10 -3.71097e-10 -6.8772597e-10 -396.76745 0 Loop time of 1.19232 on 1 procs for 934 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.766843697 -396.767454455 -396.767454455 Force two-norm initial, final = 0.629944 1.51843e-12 Force max component initial, final = 0.486784 6.00022e-13 Final line search alpha, max atom move = 1 6.00022e-13 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98791 | 0.98791 | 0.98791 | 0.0 | 82.86 Neigh | 0.048368 | 0.048368 | 0.048368 | 0.0 | 4.06 Comm | 0.057664 | 0.057664 | 0.057664 | 0.0 | 4.84 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.07 Other | | 0.09732 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1573879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573879 -396.69341 -396.69341 244.05319 425.96779 -232.87489 539.06667 -396.69341 0 1573900 -396.69454 -396.69454 -68.09734 -191.44402 90.199157 -103.04715 -396.69454 0 1574000 -396.69469 -396.69469 1.287604 1.3171093 1.1850036 1.3606991 -396.69469 0 1574100 -396.69469 -396.69469 0.41992327 1.1977681 -0.24856891 0.31057058 -396.69469 0 1574200 -396.69469 -396.69469 0.34067585 0.34521319 -0.35773766 1.034552 -396.69469 0 1574300 -396.69469 -396.69469 -0.0017355522 0.15209361 -0.10719964 -0.050100621 -396.69469 0 1574400 -396.69469 -396.69469 -1.1114046e-06 6.6512593e-05 -9.8379667e-05 2.853286e-05 -396.69469 0 1574500 -396.69469 -396.69469 -2.9486203e-09 2.6633097e-09 -2.5964497e-08 1.4455327e-08 -396.69469 0 1574600 -396.69469 -396.69469 3.0841127e-11 3.0309977e-10 1.5028589e-09 -1.7134353e-09 -396.69469 0 1574613 -396.69469 -396.69469 1.4428723e-09 -8.7383432e-10 -4.4669525e-10 5.6491464e-09 -396.69469 0 Loop time of 1.18659 on 1 procs for 734 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.693414966 -396.694687597 -396.694687597 Force two-norm initial, final = 0.643895 5.46523e-12 Force max component initial, final = 0.470387 4.92921e-12 Final line search alpha, max atom move = 1 4.92921e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0374 | 1.0374 | 1.0374 | 0.0 | 87.42 Neigh | 0.01531 | 0.01531 | 0.01531 | 0.0 | 1.29 Comm | 0.020986 | 0.020986 | 0.020986 | 0.0 | 1.77 Output | 0.015849 | 0.015849 | 0.015849 | 0.0 | 1.34 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.06 Other | | 0.09641 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1574613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574613 -396.596 -396.596 188.13385 195.17019 -235.80898 605.04033 -396.596 0 1574700 -396.59746 -396.59746 -6.0965556 -12.473463 7.0007258 -12.816929 -396.59746 0 1574800 -396.59748 -396.59748 -0.15699159 0.53688724 0.37611592 -1.3839779 -396.59748 0 1574900 -396.59749 -396.59749 -0.041239113 -0.036716706 -0.030087429 -0.056913205 -396.59749 0 1575000 -396.59749 -396.59749 0.00018544438 9.7190692e-05 0.00025848554 0.00020065692 -396.59749 0 1575100 -396.59749 -396.59749 1.0604522e-07 1.8147477e-07 -4.7228299e-08 1.8388919e-07 -396.59749 0 1575194 -396.59749 -396.59749 -7.0550388e-09 -1.2821144e-08 -7.1299375e-09 -1.2140345e-09 -396.59749 0 Loop time of 0.781624 on 1 procs for 581 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 = -396.59599661 -396.5974851 -396.5974851 Force two-norm initial, final = 0.606458 1.34303e-11 Force max component initial, final = 0.528061 1.11911e-11 Final line search alpha, max atom move = 1 1.11911e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68282 | 0.68282 | 0.68282 | 0.0 | 87.36 Neigh | 0.029778 | 0.029778 | 0.029778 | 0.0 | 3.81 Comm | 0.017498 | 0.017498 | 0.017498 | 0.0 | 2.24 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.07 Other | | 0.05085 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575194 -396.4747 -396.4747 142.39666 -23.335007 -213.97523 664.50021 -396.4747 0 1575200 -396.47597 -396.47597 63.222571 43.228939 184.499 -38.06023 -396.47597 0 1575300 -396.47661 -396.47661 -32.84805 -63.318733 -40.143225 4.917807 -396.47661 0 1575400 -396.47664 -396.47664 1.0865279 1.3605264 0.72933413 1.169723 -396.47664 0 1575500 -396.47664 -396.47664 1.0566464 0.22084856 1.9420931 1.0069975 -396.47664 0 1575600 -396.47664 -396.47664 0.0010718484 0.095859487 -0.16738193 0.074737986 -396.47664 0 1575700 -396.47664 -396.47664 -0.00028544668 -0.00053667411 -0.00017547446 -0.00014419146 -396.47664 0 1575800 -396.47664 -396.47664 -9.2497301e-06 -1.1390774e-05 -1.0194869e-05 -6.1635474e-06 -396.47664 0 1575900 -396.47664 -396.47664 -1.6763959e-06 -1.7872455e-06 -1.7133476e-06 -1.5285945e-06 -396.47664 0 1576000 -396.47664 -396.47664 9.5449577e-09 5.5675682e-08 -1.7174257e-08 -9.8665513e-09 -396.47664 0 1576044 -396.47664 -396.47664 5.2667516e-09 1.2436898e-08 -1.1195769e-08 1.4559125e-08 -396.47664 0 Loop time of 1.65113 on 1 procs for 850 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.474695275 -396.476641795 -396.476641795 Force two-norm initial, final = 0.62854 1.98378e-11 Force max component initial, final = 0.58005 1.27063e-11 Final line search alpha, max atom move = 1 1.27063e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4166 | 1.4166 | 1.4166 | 0.0 | 85.80 Neigh | 0.063657 | 0.063657 | 0.063657 | 0.0 | 3.86 Comm | 0.074005 | 0.074005 | 0.074005 | 0.0 | 4.48 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.05 Other | | 0.09576 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 82 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576044 -396.33531 -396.33531 146.00733 -186.90717 -167.0464 791.97554 -396.33531 0 1576100 -396.3387 -396.3387 -2.7207225 -51.834018 15.699287 27.972563 -396.3387 0 1576200 -396.33882 -396.33882 0.026280252 -0.21555691 -0.68764223 0.98203989 -396.33882 0 1576300 -396.33882 -396.33882 0.3091788 0.11510559 -0.013332208 0.82576301 -396.33882 0 1576400 -396.33882 -396.33882 -0.0086621358 0.34424318 0.23370698 -0.60393657 -396.33882 0 1576500 -396.33882 -396.33882 0.00046321724 0.004531809 -0.0053462845 0.0022041272 -396.33882 0 1576600 -396.33882 -396.33882 -2.1487128e-06 -6.7763795e-06 -1.4390324e-05 1.4720565e-05 -396.33882 0 1576700 -396.33882 -396.33882 -4.5734879e-07 -9.174119e-07 1.2266505e-07 -5.7729952e-07 -396.33882 0 1576800 -396.33882 -396.33882 -1.4229269e-08 -1.346115e-08 -2.2972044e-08 -6.2546147e-09 -396.33882 0 1576839 -396.33882 -396.33882 -3.6905622e-08 -6.1951935e-08 -3.6318828e-08 -1.2446101e-08 -396.33882 0 Loop time of 1.00722 on 1 procs for 795 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 = -396.33531436 -396.338817883 -396.338817883 Force two-norm initial, final = 0.752145 6.38488e-11 Force max component initial, final = 0.691428 5.41095e-11 Final line search alpha, max atom move = 1 5.41095e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87674 | 0.87674 | 0.87674 | 0.0 | 87.05 Neigh | 0.025221 | 0.025221 | 0.025221 | 0.0 | 2.50 Comm | 0.035516 | 0.035516 | 0.035516 | 0.0 | 3.53 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.08 Other | | 0.06878 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576839 -396.18954 -396.18954 136.85542 -314.00728 -137.99012 862.56366 -396.18954 0 1576900 -396.19399 -396.19399 18.784449 49.243931 8.261892 -1.1524766 -396.19399 0 1577000 -396.19423 -396.19423 21.39199 39.976818 -7.0154093 31.214562 -396.19423 0 1577100 -396.19436 -396.19436 -10.15647 12.352044 -41.229125 -1.5923295 -396.19436 0 1577200 -396.19436 -396.19436 -0.22360334 -1.3446522 -1.8187686 2.4926108 -396.19436 0 1577300 -396.19436 -396.19436 -0.19457591 -0.30349494 -0.087536474 -0.19269632 -396.19436 0 1577400 -396.19436 -396.19436 0.17945536 0.14182364 0.18570496 0.21083748 -396.19436 0 1577500 -396.19436 -396.19436 0.0073479389 0.10334945 -0.057300114 -0.024005519 -396.19436 0 1577600 -396.19436 -396.19436 0.00046413263 -0.0012350419 0.0039666895 -0.0013392496 -396.19436 0 1577700 -396.19436 -396.19436 1.7182984e-05 6.5977335e-06 3.2371348e-05 1.2579871e-05 -396.19436 0 1577762 -396.19436 -396.19436 -5.8494862e-07 -7.8899285e-07 -8.0632139e-07 -1.595316e-07 -396.19436 0 Loop time of 1.20831 on 1 procs for 923 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 = -396.189544607 -396.194363147 -396.194363147 Force two-norm initial, final = 0.843335 1.43937e-09 Force max component initial, final = 0.753214 7.04261e-10 Final line search alpha, max atom move = 1 7.04261e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97214 | 0.97214 | 0.97214 | 0.0 | 80.46 Neigh | 0.090821 | 0.090821 | 0.090821 | 0.0 | 7.52 Comm | 0.032226 | 0.032226 | 0.032226 | 0.0 | 2.67 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.08 Other | | 0.112 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 188 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577762 -396.04494 -396.04494 97.157305 -373.08979 -112.8826 777.44431 -396.04494 0 1577800 -396.04892 -396.04892 -0.89450391 -7.7452435 50.330702 -45.268971 -396.04892 0 1577900 -396.04928 -396.04928 -7.0589731 14.663807 -27.112507 -8.728219 -396.04928 0 1578000 -396.04929 -396.04929 0.51887328 -3.9498057 5.244263 0.26216256 -396.04929 0 1578100 -396.04929 -396.04929 -0.0060133802 0.17565531 0.021948299 -0.21564375 -396.04929 0 1578200 -396.04929 -396.04929 -6.3487779e-05 4.1789868e-05 0.00023696055 -0.00046921376 -396.04929 0 1578254 -396.04929 -396.04929 4.6223646e-07 -1.167249e-05 8.5535022e-06 4.5056977e-06 -396.04929 0 Loop time of 0.687756 on 1 procs for 492 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 = -396.044942392 -396.049292622 -396.049292622 Force two-norm initial, final = 0.791546 1.45715e-08 Force max component initial, final = 0.679055 1.02008e-08 Final line search alpha, max atom move = 1 1.02008e-08 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52976 | 0.52976 | 0.52976 | 0.0 | 77.03 Neigh | 0.053614 | 0.053614 | 0.053614 | 0.0 | 7.80 Comm | 0.02835 | 0.02835 | 0.02835 | 0.0 | 4.12 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.07 Other | | 0.07543 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578254 -395.90474 -395.90474 89.959397 -352.83644 -71.869928 694.58456 -395.90474 0 1578300 -395.90839 -395.90839 -24.195078 -51.273088 75.931112 -97.243257 -395.90839 0 1578400 -395.90857 -395.90857 -1.6434257 -1.8511094 0.22316021 -3.3023279 -395.90857 0 1578500 -395.90857 -395.90857 -0.005107529 1.8383407 3.2034724 -5.0571357 -395.90857 0 1578600 -395.90857 -395.90857 0.0023023262 0.067951049 -0.028532579 -0.032511492 -395.90857 0 1578700 -395.90857 -395.90857 2.0699076e-06 8.2222588e-05 0.00010721894 -0.00018323181 -395.90857 0 1578800 -395.90857 -395.90857 -2.9478602e-08 -3.1884831e-08 -2.9000302e-08 -2.7550673e-08 -395.90857 0 1578890 -395.90857 -395.90857 -1.2055579e-09 -3.5524735e-09 -3.1953478e-09 3.1311477e-09 -395.90857 0 Loop time of 1.32338 on 1 procs for 636 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.904741103 -395.908568469 -395.908568469 Force two-norm initial, final = 0.714643 5.66174e-12 Force max component initial, final = 0.606822 3.10522e-12 Final line search alpha, max atom move = 1 3.10522e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1257 | 1.1257 | 1.1257 | 0.0 | 85.06 Neigh | 0.035758 | 0.035758 | 0.035758 | 0.0 | 2.70 Comm | 0.070781 | 0.070781 | 0.070781 | 0.0 | 5.35 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.05 Other | | 0.09029 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578890 -395.77471 -395.77471 99.08257 -300.55204 -33.168384 630.96813 -395.77471 0 1578900 -395.77741 -395.77741 13.764003 33.685773 15.091717 -7.4854797 -395.77741 0 1579000 -395.77806 -395.77806 6.132546 10.876836 0.76044171 6.7603601 -395.77806 0 1579100 -395.77806 -395.77806 0.43673 -0.097969642 0.5770578 0.83110183 -395.77806 0 1579200 -395.77806 -395.77806 -0.14440537 -0.20051462 -0.1111915 -0.12150998 -395.77806 0 1579300 -395.77806 -395.77806 -0.000161061 0.00084745343 -0.0017793753 0.00044873886 -395.77806 0 1579400 -395.77806 -395.77806 -2.494924e-06 -7.3050079e-06 3.391647e-05 -3.4096234e-05 -395.77806 0 1579500 -395.77806 -395.77806 -1.000111e-07 6.9319513e-07 -8.3849883e-07 -1.547296e-07 -395.77806 0 1579600 -395.77806 -395.77806 1.5555943e-09 4.1652343e-09 1.9213842e-09 -1.4198356e-09 -395.77806 0 Loop time of 1.29962 on 1 procs for 710 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 = -395.774706552 -395.778060558 -395.778060558 Force two-norm initial, final = 0.640946 4.6986e-12 Force max component initial, final = 0.551377 3.64162e-12 Final line search alpha, max atom move = 1 3.64162e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0925 | 1.0925 | 1.0925 | 0.0 | 84.06 Neigh | 0.034981 | 0.034981 | 0.034981 | 0.0 | 2.69 Comm | 0.065302 | 0.065302 | 0.065302 | 0.0 | 5.02 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.06 Other | | 0.1058 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1579600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579600 -395.66084 -395.66084 108.25031 -251.08921 -4.9641593 580.80429 -395.66084 0 1579700 -395.66367 -395.66367 10.629814 13.026337 25.580381 -6.7172757 -395.66367 0 1579800 -395.66369 -395.66369 5.8028423 1.2064129 10.275625 5.9264885 -395.66369 0 1579900 -395.66369 -395.66369 -1.0991515 -1.3728375 -2.3632735 0.43865651 -395.66369 0 1580000 -395.66369 -395.66369 -0.036601313 -0.020906552 -0.042105925 -0.046791463 -395.66369 0 1580028 -395.66369 -395.66369 0.029684354 0.021607391 0.036445876 0.030999795 -395.66369 0 Loop time of 1.02587 on 1 procs for 428 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.6608408 -395.663694831 -395.663694831 Force two-norm initial, final = 0.579009 5.28781e-05 Force max component initial, final = 0.507674 3.18632e-05 Final line search alpha, max atom move = 1 3.18632e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8111 | 0.8111 | 0.8111 | 0.0 | 79.06 Neigh | 0.079791 | 0.079791 | 0.079791 | 0.0 | 7.78 Comm | 0.029877 | 0.029877 | 0.029877 | 0.0 | 2.91 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.05 Other | | 0.1045 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 95 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580028 -395.56805 -395.56805 99.383124 -238.01875 11.662413 524.50571 -395.56805 0 1580100 -395.57019 -395.57019 -1.9325798 -27.993337 37.600562 -15.404964 -395.57019 0 1580200 -395.57026 -395.57026 1.4448012 1.4946674 2.2276902 0.6120461 -395.57026 0 1580300 -395.57026 -395.57026 -0.27150936 -0.9966776 -0.097287543 0.27943706 -395.57026 0 1580400 -395.57026 -395.57026 -1.2559913 -1.4212861 -1.1433741 -1.2033135 -395.57026 0 1580500 -395.57026 -395.57026 -0.1083647 -0.15477957 -0.11717245 -0.053142066 -395.57026 0 1580600 -395.57026 -395.57026 -0.16035211 -0.17700229 -0.1567349 -0.14731914 -395.57026 0 1580700 -395.57026 -395.57026 -0.0014229216 0.0064361581 0.0096492068 -0.02035413 -395.57026 0 1580800 -395.57026 -395.57026 0.00033397365 -0.0081104601 -0.0032196874 0.012332068 -395.57026 0 1580900 -395.57026 -395.57026 9.0459996e-06 2.7480728e-05 -1.6658009e-05 1.631528e-05 -395.57026 0 1580990 -395.57026 -395.57026 1.7348907e-07 1.829935e-07 1.8475298e-07 1.5272074e-07 -395.57026 0 Loop time of 1.96312 on 1 procs for 962 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.568047197 -395.570256835 -395.570256835 Force two-norm initial, final = 0.523538 3.15158e-10 Force max component initial, final = 0.458595 1.61568e-10 Final line search alpha, max atom move = 1 1.61568e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6251 | 1.6251 | 1.6251 | 0.0 | 82.78 Neigh | 0.10669 | 0.10669 | 0.10669 | 0.0 | 5.43 Comm | 0.066422 | 0.066422 | 0.066422 | 0.0 | 3.38 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.06 Other | | 0.1636 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580990 -395.49828 -395.49828 38.376457 -323.31524 14.461181 423.98343 -395.49828 0 1581000 -395.49924 -395.49924 -31.741569 4.1232057 -20.16028 -79.187634 -395.49924 0 1581100 -395.4996 -395.4996 -1.0011692 -1.1434103 -2.741706 0.88160875 -395.4996 0 1581200 -395.4996 -395.4996 -0.38466244 -0.44967218 -0.29875654 -0.40555859 -395.4996 0 1581300 -395.4996 -395.4996 -0.2436627 -0.22894472 -0.32842591 -0.17361749 -395.4996 0 1581400 -395.4996 -395.4996 1.1021007 1.2088191 1.3826297 0.71485338 -395.4996 0 1581500 -395.4996 -395.4996 2.5628348e-05 -0.00060156442 0.00060699395 7.1455515e-05 -395.4996 0 1581600 -395.4996 -395.4996 1.4247986e-07 1.2878713e-06 -4.0026702e-06 3.1422385e-06 -395.4996 0 1581689 -395.4996 -395.4996 -2.1065345e-08 -2.3382609e-08 -1.3276282e-08 -2.6537146e-08 -395.4996 0 Loop time of 1.37739 on 1 procs for 699 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.498279829 -395.499599388 -395.499599388 Force two-norm initial, final = 0.477577 3.89791e-11 Force max component initial, final = 0.370806 2.32057e-11 Final line search alpha, max atom move = 1 2.32057e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1492 | 1.1492 | 1.1492 | 0.0 | 83.43 Neigh | 0.041678 | 0.041678 | 0.041678 | 0.0 | 3.03 Comm | 0.02113 | 0.02113 | 0.02113 | 0.0 | 1.53 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.05 Other | | 0.1645 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581689 -395.44997 -395.44997 -39.024941 -406.61744 0.39221679 289.1504 -395.44997 0 1581700 -395.45036 -395.45036 31.329652 101.66179 -36.318762 28.645924 -395.45036 0 1581800 -395.45052 -395.45052 -1.2261523 0.036582706 0.094885403 -3.8099249 -395.45052 0 1581900 -395.45052 -395.45052 0.26045222 0.011862806 0.65762177 0.11187208 -395.45052 0 1582000 -395.45052 -395.45052 0.12857008 -0.17583556 0.032959238 0.52858655 -395.45052 0 1582100 -395.45052 -395.45052 -0.20841729 -0.1799718 -0.21288092 -0.23239915 -395.45052 0 1582200 -395.45052 -395.45052 -0.036514899 0.0038899927 -0.043661602 -0.069773087 -395.45052 0 1582300 -395.45052 -395.45052 -0.019017563 -0.014794658 -0.027244806 -0.015013226 -395.45052 0 1582400 -395.45052 -395.45052 -0.00015907326 0.0092346315 -0.0089167733 -0.00079507798 -395.45052 0 1582500 -395.45052 -395.45052 -2.9431313e-06 -3.6384329e-06 -2.7964802e-06 -2.3944807e-06 -395.45052 0 1582600 -395.45052 -395.45052 2.1339703e-08 3.4541974e-07 -2.7382524e-07 -7.5753878e-09 -395.45052 0 1582670 -395.45052 -395.45052 2.5530423e-09 -5.0652769e-09 5.9540804e-09 6.7703235e-09 -395.45052 0 Loop time of 1.59037 on 1 procs for 981 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.449965707 -395.450520491 -395.450520491 Force two-norm initial, final = 0.440352 9.60578e-12 Force max component initial, final = 0.355687 5.92131e-12 Final line search alpha, max atom move = 1 5.92131e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3988 | 1.3988 | 1.3988 | 0.0 | 87.96 Neigh | 0.026543 | 0.026543 | 0.026543 | 0.0 | 1.67 Comm | 0.029109 | 0.029109 | 0.029109 | 0.0 | 1.83 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.06 Other | | 0.1347 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582670 -395.42269 -395.42269 -41.130773 -285.58422 -11.384247 173.57615 -395.42269 0 1582700 -395.42284 -395.42284 -7.8267502 -2.4067848 -5.8188999 -15.254566 -395.42284 0 1582800 -395.42287 -395.42287 0.082563044 2.2646613 -5.10943 3.0924578 -395.42287 0 1582900 -395.42287 -395.42287 -0.47357271 -0.96508272 -0.48889169 0.033256297 -395.42287 0 1583000 -395.42287 -395.42287 -0.088921084 -0.0065760921 -0.20339896 -0.056788194 -395.42287 0 1583100 -395.42287 -395.42287 -0.00072450086 0.0045040496 -0.044940904 0.038263352 -395.42287 0 1583200 -395.42287 -395.42287 0.00025709711 0.00030776647 0.00029575307 0.0001677718 -395.42287 0 1583300 -395.42287 -395.42287 4.4066626e-07 3.6594673e-06 7.2733032e-07 -3.0647988e-06 -395.42287 0 1583400 -395.42287 -395.42287 -1.4568519e-06 8.5787559e-07 2.1396993e-07 -5.4424013e-06 -395.42287 0 1583500 -395.42287 -395.42287 4.8044791e-09 5.3376855e-09 5.664159e-09 3.4115927e-09 -395.42287 0 1583563 -395.42287 -395.42287 -8.562639e-10 -7.2244906e-10 -1.5320772e-09 -3.1426542e-10 -395.42287 0 Loop time of 1.22414 on 1 procs for 893 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 = -395.422687823 -395.422867288 -395.422867288 Force two-norm initial, final = 0.293969 2.23548e-12 Force max component initial, final = 0.249834 1.34027e-12 Final line search alpha, max atom move = 1 1.34027e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.007 | 1.007 | 1.007 | 0.0 | 82.26 Neigh | 0.035966 | 0.035966 | 0.035966 | 0.0 | 2.94 Comm | 0.054257 | 0.054257 | 0.054257 | 0.0 | 4.43 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.07 Other | | 0.1259 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583563 -395.41773 -395.41773 5.3845991 -45.532053 -0.29820789 61.984058 -395.41773 0 1583600 -395.41776 -395.41776 -9.4217624 -10.70067 -4.2447776 -13.31984 -395.41776 0 1583700 -395.41776 -395.41776 0.22751306 0.17214717 0.51640649 -0.0060144652 -395.41776 0 1583800 -395.41776 -395.41776 0.074292434 0.14280833 0.13644393 -0.056374958 -395.41776 0 1583900 -395.41776 -395.41776 0.20529064 -0.024511626 0.80379421 -0.16341066 -395.41776 0 1584000 -395.41776 -395.41776 -0.11859227 -0.046982035 -0.11395587 -0.19483892 -395.41776 0 1584100 -395.41776 -395.41776 0.00014641843 -0.002334883 0.0020258566 0.00074828167 -395.41776 0 1584200 -395.41776 -395.41776 3.4481238e-06 1.1869601e-05 3.5145564e-06 -5.0397862e-06 -395.41776 0 1584300 -395.41776 -395.41776 -2.0171341e-08 -3.5165357e-08 -4.5536377e-08 2.0187711e-08 -395.41776 0 1584382 -395.41776 -395.41776 4.9417196e-08 3.5648893e-08 2.279086e-08 8.9811834e-08 -395.41776 0 Loop time of 0.965211 on 1 procs for 819 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.417733591 -395.417759227 -395.417759227 Force two-norm initial, final = 0.0680383 8.72661e-11 Force max component initial, final = 0.0542264 7.85694e-11 Final line search alpha, max atom move = 1 7.85694e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86608 | 0.86608 | 0.86608 | 0.0 | 89.73 Neigh | 0.0066092 | 0.0066092 | 0.0066092 | 0.0 | 0.68 Comm | 0.022114 | 0.022114 | 0.022114 | 0.0 | 2.29 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.08 Other | | 0.06952 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584382 -395.43563 -395.43563 52.051876 205.92221 17.250896 -67.017478 -395.43563 0 1584400 -395.43567 -395.43567 -0.65221788 -3.416275 3.2722017 -1.8125804 -395.43567 0 1584500 -395.43568 -395.43568 -0.89869743 -4.8782618 -2.2054302 4.3875997 -395.43568 0 1584600 -395.43568 -395.43568 3.2161373 2.8961639 1.9491515 4.8030965 -395.43568 0 1584700 -395.43568 -395.43568 -0.67749296 0.65536326 -2.538479 -0.1493631 -395.43568 0 1584800 -395.43568 -395.43568 -0.057559549 0.21067453 -0.21889753 -0.16445565 -395.43568 0 1584900 -395.43568 -395.43568 -5.9936313e-05 -9.4591035e-05 -0.00011640347 3.1185564e-05 -395.43568 0 1585000 -395.43568 -395.43568 3.3802907e-06 5.2898787e-07 1.6092529e-06 8.0026313e-06 -395.43568 0 1585100 -395.43568 -395.43568 -1.5033766e-07 -2.5442927e-07 -7.6560807e-08 -1.200229e-07 -395.43568 0 1585149 -395.43568 -395.43568 -8.7295908e-09 -1.2700542e-08 -1.751865e-08 4.0304197e-09 -395.43568 0 Loop time of 1.46405 on 1 procs for 767 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.435628357 -395.435684546 -395.435684546 Force two-norm initial, final = 0.190771 2.37119e-11 Force max component initial, final = 0.180154 1.53271e-11 Final line search alpha, max atom move = 1 1.53271e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2047 | 1.2047 | 1.2047 | 0.0 | 82.28 Neigh | 0.031057 | 0.031057 | 0.031057 | 0.0 | 2.12 Comm | 0.036918 | 0.036918 | 0.036918 | 0.0 | 2.52 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.05 Other | | 0.1905 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1585149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585149 -395.47591 -395.47591 52.747537 370.31996 19.812784 -231.89013 -395.47591 0 1585200 -395.47626 -395.47626 7.171186 -8.6744551 -3.7650368 33.95305 -395.47626 0 1585300 -395.47627 -395.47627 2.2417798 1.0373588 0.91475466 4.773226 -395.47627 0 1585400 -395.47627 -395.47627 2.0800512 1.9293942 1.3077723 3.0029871 -395.47627 0 1585500 -395.47627 -395.47627 1.5665762 1.715709 1.1831383 1.8008812 -395.47627 0 1585600 -395.47627 -395.47627 -0.0069449326 0.07660244 -0.045902871 -0.051534366 -395.47627 0 1585700 -395.47627 -395.47627 -0.0079895898 -0.067802312 0.10138807 -0.05755453 -395.47627 0 1585800 -395.47627 -395.47627 -0.0023459673 0.0076626613 -0.0075980429 -0.0071025204 -395.47627 0 1585900 -395.47627 -395.47627 -0.0025346445 -0.0020454213 -0.0028414934 -0.0027170189 -395.47627 0 1585996 -395.47627 -395.47627 -5.766374e-08 -1.3879408e-08 -1.5705172e-08 -1.4340664e-07 -395.47627 0 Loop time of 1.42531 on 1 procs for 847 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.475913945 -395.476274141 -395.476274141 Force two-norm initial, final = 0.385194 2.09655e-10 Force max component initial, final = 0.323983 1.25483e-10 Final line search alpha, max atom move = 1 1.25483e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1593 | 1.1593 | 1.1593 | 0.0 | 81.33 Neigh | 0.056328 | 0.056328 | 0.056328 | 0.0 | 3.95 Comm | 0.025181 | 0.025181 | 0.025181 | 0.0 | 1.77 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.06 Other | | 0.1835 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1585996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585996 -395.5387 -395.5387 -32.83578 343.15732 4.8742668 -446.53892 -395.5387 0 1586000 -395.53903 -395.53903 552.66352 607.24271 473.81082 576.93702 -395.53903 0 1586100 -395.53989 -395.53989 -17.76013 -16.853842 -23.366235 -13.060312 -395.53989 0 1586200 -395.5399 -395.5399 0.057356564 0.52111507 -1.1441531 0.79510774 -395.5399 0 1586300 -395.5399 -395.5399 0.39896497 0.44008185 1.3655897 -0.60877668 -395.5399 0 1586400 -395.5399 -395.5399 0.2514842 0.13105243 0.27903647 0.34436371 -395.5399 0 1586500 -395.5399 -395.5399 0.21006942 -0.021653636 0.60100497 0.050856918 -395.5399 0 1586600 -395.5399 -395.5399 0.012552961 -0.0013339133 0.017765746 0.021227049 -395.5399 0 1586700 -395.5399 -395.5399 0.00077713421 0.026201691 0.015369091 -0.039239379 -395.5399 0 1586800 -395.5399 -395.5399 2.2858573e-05 0.00026768644 -0.00015528309 -4.3827636e-05 -395.5399 0 1586876 -395.5399 -395.5399 1.8197792e-08 -7.5574526e-08 3.1614943e-09 1.2700641e-07 -395.5399 0 Loop time of 1.32607 on 1 procs for 880 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.538703532 -395.539897453 -395.539897453 Force two-norm initial, final = 0.500391 1.35106e-10 Force max component initial, final = 0.390647 1.11127e-10 Final line search alpha, max atom move = 1 1.11127e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1051 | 1.1051 | 1.1051 | 0.0 | 83.33 Neigh | 0.079056 | 0.079056 | 0.079056 | 0.0 | 5.96 Comm | 0.040248 | 0.040248 | 0.040248 | 0.0 | 3.04 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.07 Other | | 0.1005 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586876 -395.62657 -395.62657 -155.2164 193.93085 -1.144008 -658.43604 -395.62657 0 1586900 -395.62863 -395.62863 11.392435 14.261868 -70.475802 90.391238 -395.62863 0 1587000 -395.62898 -395.62898 -21.303026 -11.349376 -26.531776 -26.027926 -395.62898 0 1587100 -395.62904 -395.62904 -13.670329 -8.073221 -14.881447 -18.056318 -395.62904 0 1587200 -395.62906 -395.62906 -7.3539975 -8.8966513 -6.1313483 -7.0339929 -395.62906 0 1587300 -395.62908 -395.62908 5.3918808 3.9212303 8.7720776 3.4823343 -395.62908 0 1587400 -395.62908 -395.62908 0.60403173 2.1917123 -0.76308501 0.38346788 -395.62908 0 1587500 -395.62908 -395.62908 0.94028987 0.49318081 1.0156359 1.3120529 -395.62908 0 1587600 -395.62908 -395.62908 -0.49974216 -0.45335662 -0.66350784 -0.38236202 -395.62908 0 1587700 -395.62908 -395.62908 0.0023356681 -0.0022290128 -0.0048472812 0.014083298 -395.62908 0 1587800 -395.62908 -395.62908 0.00044404672 0.00043537268 0.00053387985 0.00036288763 -395.62908 0 1587900 -395.62908 -395.62908 3.0485064e-06 1.0475676e-05 -6.6017045e-06 5.2715481e-06 -395.62908 0 1588000 -395.62908 -395.62908 -6.08234e-09 -7.306458e-09 -7.2391525e-08 6.1450963e-08 -395.62908 0 1588065 -395.62908 -395.62908 2.9863833e-08 6.6202306e-08 -2.3173478e-09 2.5706542e-08 -395.62908 0 Loop time of 2.14451 on 1 procs for 1189 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 = -395.626568799 -395.629082208 -395.629082208 Force two-norm initial, final = 0.615847 6.2233e-11 Force max component initial, final = 0.575921 5.78802e-11 Final line search alpha, max atom move = 1 5.78802e-11 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6753 | 1.6753 | 1.6753 | 0.0 | 78.12 Neigh | 0.18612 | 0.18612 | 0.18612 | 0.0 | 8.68 Comm | 0.072691 | 0.072691 | 0.072691 | 0.0 | 3.39 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 0.06 Other | | 0.2089 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 224 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588065 -395.74075 -395.74075 -203.05037 158.5744 7.8625417 -775.58804 -395.74075 0 1588100 -395.74395 -395.74395 19.164487 61.466535 -17.264942 13.291868 -395.74395 0 1588200 -395.74419 -395.74419 -1.9525218 6.8021125 -7.4120486 -5.2476294 -395.74419 0 1588300 -395.7442 -395.7442 -1.5064609 -0.88736921 -1.1340848 -2.4979288 -395.7442 0 1588400 -395.7442 -395.7442 -0.51783192 -0.061047669 -0.29105205 -1.201396 -395.7442 0 1588500 -395.7442 -395.7442 0.050280309 0.11505029 0.031478096 0.0043125442 -395.7442 0 1588600 -395.7442 -395.7442 0.0017977009 0.00076465174 -0.0045356981 0.0091641491 -395.7442 0 1588700 -395.7442 -395.7442 0.00018689763 0.00029426421 0.00010689035 0.00015953831 -395.7442 0 1588800 -395.7442 -395.7442 -6.9802607e-06 -1.3437699e-05 -1.5887311e-05 8.3842279e-06 -395.7442 0 1588900 -395.7442 -395.7442 -1.34254e-08 -1.4199684e-08 -1.986226e-08 -6.2142561e-09 -395.7442 0 1588916 -395.7442 -395.7442 3.1123952e-09 4.4332811e-09 3.444194e-09 1.4597106e-09 -395.7442 0 Loop time of 1.19061 on 1 procs for 851 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 = -395.740753459 -395.744200641 -395.744200641 Force two-norm initial, final = 0.713689 8.83484e-12 Force max component initial, final = 0.678182 3.87471e-12 Final line search alpha, max atom move = 1 3.87471e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.011 | 1.011 | 1.011 | 0.0 | 84.91 Neigh | 0.075774 | 0.075774 | 0.075774 | 0.0 | 6.36 Comm | 0.026664 | 0.026664 | 0.026664 | 0.0 | 2.24 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.07 Other | | 0.07618 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588916 -395.87699 -395.87699 -189.33261 214.55117 28.838113 -811.38712 -395.87699 0 1589000 -395.88078 -395.88078 5.7851917 10.187998 -1.0418757 8.2094527 -395.88078 0 1589100 -395.8808 -395.8808 0.5554824 0.40942831 -0.062504898 1.3195238 -395.8808 0 1589200 -395.8808 -395.8808 0.19378106 -0.058142075 0.38841141 0.25107385 -395.8808 0 1589300 -395.8808 -395.8808 -0.00089036798 0.18708202 -0.28331478 0.093561656 -395.8808 0 1589400 -395.8808 -395.8808 0.0029253807 0.0066911175 0.012644459 -0.010559434 -395.8808 0 1589500 -395.8808 -395.8808 0.058887901 0.049795543 0.062161059 0.064707102 -395.8808 0 1589600 -395.8808 -395.8808 0.0038235401 0.0027789183 0.003562119 0.0051295829 -395.8808 0 1589700 -395.8808 -395.8808 1.8569609e-07 -9.5714571e-08 -1.7116686e-07 8.239697e-07 -395.8808 0 1589800 -395.8808 -395.8808 1.9255738e-09 4.7643966e-09 -6.1220587e-10 1.6245308e-09 -395.8808 0 1589813 -395.8808 -395.8808 -1.9605649e-09 -2.6101375e-09 2.0275357e-09 -5.2990928e-09 -395.8808 0 Loop time of 1.04782 on 1 procs for 897 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 = -395.876991965 -395.880800261 -395.880800261 Force two-norm initial, final = 0.759947 5.96018e-12 Force max component initial, final = 0.70925 4.63274e-12 Final line search alpha, max atom move = 1 4.63274e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88058 | 0.88058 | 0.88058 | 0.0 | 84.04 Neigh | 0.026475 | 0.026475 | 0.026475 | 0.0 | 2.53 Comm | 0.02709 | 0.02709 | 0.02709 | 0.0 | 2.59 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.08 Other | | 0.1127 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589813 -396.02749 -396.02749 -147.86173 303.52586 59.117027 -806.22809 -396.02749 0 1589900 -396.03133 -396.03133 16.045444 19.81569 14.744614 13.576027 -396.03133 0 1590000 -396.03136 -396.03136 4.3047344 9.2183446 5.3123438 -1.6164851 -396.03136 0 1590100 -396.03136 -396.03136 -0.12229755 -0.43987755 -0.90716699 0.9801519 -396.03136 0 1590200 -396.03136 -396.03136 -0.20426706 -0.049543214 -0.05000212 -0.51325583 -396.03136 0 1590300 -396.03136 -396.03136 0.0092714224 0.0091949546 0.0082202785 0.010399034 -396.03136 0 1590400 -396.03136 -396.03136 -8.9652334e-05 -0.0006037324 -0.00068070948 0.0010154849 -396.03136 0 1590500 -396.03136 -396.03136 -0.00012128718 -0.00022040323 -3.8258277e-05 -0.00010520003 -396.03136 0 1590600 -396.03136 -396.03136 -3.1614403e-09 2.0443746e-09 -2.4759053e-08 1.3230357e-08 -396.03136 0 1590614 -396.03136 -396.03136 5.9937793e-08 1.1458914e-07 1.249129e-07 -5.9688664e-08 -396.03136 0 Loop time of 0.813259 on 1 procs for 801 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.027487681 -396.031362157 -396.031362157 Force two-norm initial, final = 0.783312 1.57319e-10 Force max component initial, final = 0.704544 1.09141e-10 Final line search alpha, max atom move = 1 1.09141e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67283 | 0.67283 | 0.67283 | 0.0 | 82.73 Neigh | 0.045512 | 0.045512 | 0.045512 | 0.0 | 5.60 Comm | 0.024776 | 0.024776 | 0.024776 | 0.0 | 3.05 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.10 Other | | 0.06917 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 97 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590614 -396.1835 -396.1835 -112.53342 374.317 92.894639 -804.8119 -396.1835 0 1590700 -396.18743 -396.18743 -3.1194069 -4.3826371 3.7910251 -8.7666089 -396.18743 0 1590800 -396.18745 -396.18745 5.0178301 1.615349 2.9752021 10.462939 -396.18745 0 1590900 -396.18745 -396.18745 1.2204943 -0.42662431 2.9916624 1.0964447 -396.18745 0 1591000 -396.18745 -396.18745 -0.084329505 -0.080839942 0.32491213 -0.4970607 -396.18745 0 1591100 -396.18745 -396.18745 -0.0042611464 -0.0045775232 -0.0047082445 -0.0034976714 -396.18745 0 1591200 -396.18745 -396.18745 1.8822455e-05 -0.00011611136 9.0047456e-05 8.2531266e-05 -396.18745 0 1591219 -396.18745 -396.18745 -8.0087606e-05 7.2760328e-05 -0.00013698828 -0.00017603487 -396.18745 0 Loop time of 0.706599 on 1 procs for 605 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 = -396.183501874 -396.187448592 -396.187448592 Force two-norm initial, final = 0.809783 2.05358e-07 Force max component initial, final = 0.703161 1.53841e-07 Final line search alpha, max atom move = 1 1.53841e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59996 | 0.59996 | 0.59996 | 0.0 | 84.91 Neigh | 0.034359 | 0.034359 | 0.034359 | 0.0 | 4.86 Comm | 0.018654 | 0.018654 | 0.018654 | 0.0 | 2.64 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.08 Other | | 0.05293 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591219 -396.3374 -396.3374 -125.18668 369.93119 116.99223 -862.48346 -396.3374 0 1591300 -396.34178 -396.34178 -4.5755146 -6.1348245 -3.3688387 -4.2228806 -396.34178 0 1591400 -396.34179 -396.34179 6.6346167 4.9859155 11.69183 3.2261045 -396.34179 0 1591500 -396.34179 -396.34179 0.22879025 0.16980479 -0.060701563 0.57726754 -396.34179 0 1591600 -396.34179 -396.34179 0.3102583 0.1394418 0.060327682 0.73100542 -396.34179 0 1591700 -396.34179 -396.34179 0.00051859823 0.00092197235 -0.00026039935 0.00089422171 -396.34179 0 1591800 -396.34179 -396.34179 1.0488475e-05 -7.5646394e-05 6.3240027e-05 4.3871793e-05 -396.34179 0 1591900 -396.34179 -396.34179 -3.0007146e-07 -4.321835e-06 2.9491447e-06 4.7247594e-07 -396.34179 0 1591902 -396.34179 -396.34179 1.6972167e-07 3.5423246e-07 1.4550227e-07 9.430285e-09 -396.34179 0 Loop time of 1.01488 on 1 procs for 683 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 = -396.337399986 -396.341786435 -396.341786435 Force two-norm initial, final = 0.856984 7.40628e-10 Force max component initial, final = 0.753435 3.09296e-10 Final line search alpha, max atom move = 1 3.09296e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84544 | 0.84544 | 0.84544 | 0.0 | 83.30 Neigh | 0.019404 | 0.019404 | 0.019404 | 0.0 | 1.91 Comm | 0.062454 | 0.062454 | 0.062454 | 0.0 | 6.15 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.06 Other | | 0.08678 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 44 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 : 1591902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591902 -396.48473 -396.48473 -201.29978 245.56613 117.48616 -966.95162 -396.48473 0 1592000 -396.48931 -396.48931 -29.73873 -12.216105 -15.966349 -61.033737 -396.48931 0 1592100 -396.48935 -396.48935 -1.6212155 0.55812788 -2.017465 -3.4043093 -396.48935 0 1592200 -396.48935 -396.48935 1.0314825 1.0213737 2.4889404 -0.41586653 -396.48935 0 1592300 -396.48935 -396.48935 -0.019143716 -0.034605182 -0.02124181 -0.0015841574 -396.48935 0 1592400 -396.48935 -396.48935 -0.0013378873 -0.0024163884 -0.0085348851 0.0069376117 -396.48935 0 1592500 -396.48935 -396.48935 -3.2523613e-05 -3.1061193e-05 -4.1209704e-05 -2.5299943e-05 -396.48935 0 1592600 -396.48935 -396.48935 -9.3920402e-09 9.4248948e-09 -4.6073804e-08 8.4727884e-09 -396.48935 0 1592633 -396.48935 -396.48935 5.0459476e-09 -4.5365679e-10 -9.9343752e-10 1.6584937e-08 -396.48935 0 Loop time of 0.909081 on 1 procs for 731 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.484728459 -396.489350389 -396.489350389 Force two-norm initial, final = 0.907414 2.80081e-11 Force max component initial, final = 0.844563 1.44901e-11 Final line search alpha, max atom move = 1 1.44901e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74861 | 0.74861 | 0.74861 | 0.0 | 82.35 Neigh | 0.052503 | 0.052503 | 0.052503 | 0.0 | 5.78 Comm | 0.024146 | 0.024146 | 0.024146 | 0.0 | 2.66 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.08 Other | | 0.08291 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592633 -396.61882 -396.61882 -209.55941 94.924564 147.88584 -871.48865 -396.61882 0 1592700 -396.62171 -396.62171 25.300274 63.263138 1.2987578 11.338927 -396.62171 0 1592800 -396.62177 -396.62177 -2.9775572 -0.76772542 -3.0735215 -5.0914247 -396.62177 0 1592900 -396.62177 -396.62177 -0.84154562 -1.822264 -0.14274659 -0.55962633 -396.62177 0 1593000 -396.62177 -396.62177 0.085545732 -0.63518488 0.82034666 0.071475413 -396.62177 0 1593100 -396.62177 -396.62177 -0.24297685 -0.21078558 -0.23627849 -0.28186649 -396.62177 0 1593200 -396.62177 -396.62177 0.0019977523 -0.039763836 0.005188813 0.04056828 -396.62177 0 1593300 -396.62177 -396.62177 0.00033133431 -0.00066035807 0.0022687998 -0.00061443878 -396.62177 0 1593400 -396.62177 -396.62177 1.8390982e-08 4.3647449e-07 -3.613012e-07 -2.0000347e-08 -396.62177 0 1593500 -396.62177 -396.62177 -4.5829695e-09 -8.5009689e-10 -2.0617359e-08 7.7185473e-09 -396.62177 0 1593554 -396.62177 -396.62177 9.7030311e-09 1.2210386e-08 7.1219167e-09 9.7767908e-09 -396.62177 0 Loop time of 1.46328 on 1 procs for 921 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.618822988 -396.621768037 -396.621768037 Force two-norm initial, final = 0.797675 1.53117e-11 Force max component initial, final = 0.761035 1.06593e-11 Final line search alpha, max atom move = 1 1.06593e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2481 | 1.2481 | 1.2481 | 0.0 | 85.29 Neigh | 0.029655 | 0.029655 | 0.029655 | 0.0 | 2.03 Comm | 0.039513 | 0.039513 | 0.039513 | 0.0 | 2.70 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.06 Other | | 0.145 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 58 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 : 1593554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593554 -396.72833 -396.72833 -211.59517 -86.871395 181.30562 -729.21973 -396.72833 0 1593600 -396.73015 -396.73015 13.824102 25.669744 14.657736 1.1448245 -396.73015 0 1593700 -396.73021 -396.73021 -2.2115902 -3.035931 -2.670834 -0.9280056 -396.73021 0 1593800 -396.73021 -396.73021 -0.020200857 0.065264564 -0.27326899 0.14740185 -396.73021 0 1593900 -396.73021 -396.73021 -0.00016602528 0.0019790181 -0.00066186507 -0.0018152289 -396.73021 0 1593949 -396.73021 -396.73021 1.4553102e-05 -9.9259976e-05 0.00012922326 1.3696021e-05 -396.73021 0 Loop time of 0.796162 on 1 procs for 395 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.728332144 -396.730212377 -396.730212377 Force two-norm initial, final = 0.674934 1.52381e-07 Force max component initial, final = 0.636693 1.1279e-07 Final line search alpha, max atom move = 1 1.1279e-07 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67896 | 0.67896 | 0.67896 | 0.0 | 85.28 Neigh | 0.030966 | 0.030966 | 0.030966 | 0.0 | 3.89 Comm | 0.016859 | 0.016859 | 0.016859 | 0.0 | 2.12 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.05 Other | | 0.0689 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593949 -396.81071 -396.81071 -261.17839 -315.45905 171.71964 -639.79575 -396.81071 0 1594000 -396.81212 -396.81212 -11.520793 -50.884522 6.7844618 9.5376793 -396.81212 0 1594100 -396.81228 -396.81228 -5.5161447 -3.8696592 3.5970917 -16.275867 -396.81228 0 1594200 -396.81228 -396.81228 -0.086750294 0.46691377 -1.5576174 0.83045276 -396.81228 0 1594300 -396.81228 -396.81228 0.67229484 0.82934647 0.50426464 0.68327339 -396.81228 0 1594400 -396.81228 -396.81228 0.00030516238 0.0051489205 -0.0046648222 0.00043138886 -396.81228 0 1594500 -396.81228 -396.81228 5.4151824e-06 2.6418564e-05 -1.0698418e-05 5.2540121e-07 -396.81228 0 1594600 -396.81228 -396.81228 1.0988428e-06 1.2699414e-05 -4.8043526e-06 -4.598533e-06 -396.81228 0 1594700 -396.81228 -396.81228 -4.8307666e-07 -8.4737139e-07 -6.1655053e-07 1.4691928e-08 -396.81228 0 1594800 -396.81228 -396.81228 -2.6877169e-09 7.4093957e-10 -1.0113836e-08 1.3097452e-09 -396.81228 0 1594855 -396.81228 -396.81228 -2.3684153e-10 -2.7268988e-10 6.0595195e-10 -1.0437866e-09 -396.81228 0 Loop time of 1.64024 on 1 procs for 906 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.810711242 -396.812278152 -396.812278152 Force two-norm initial, final = 0.651959 1.71741e-12 Force max component initial, final = 0.558525 9.11285e-13 Final line search alpha, max atom move = 1 9.11285e-13 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3416 | 1.3416 | 1.3416 | 0.0 | 81.79 Neigh | 0.11033 | 0.11033 | 0.11033 | 0.0 | 6.73 Comm | 0.045098 | 0.045098 | 0.045098 | 0.0 | 2.75 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.06 Other | | 0.1422 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 113 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594855 -396.86843 -396.86843 -266.87915 -493.8831 180.42312 -487.17746 -396.86843 0 1594900 -396.86936 -396.86936 -34.810464 -84.199249 3.4962075 -23.728351 -396.86936 0 1595000 -396.86943 -396.86943 0.24607063 -0.44232607 0.95070194 0.22983601 -396.86943 0 1595100 -396.86943 -396.86943 0.042043715 -0.06475987 0.2360278 -0.045136781 -396.86943 0 1595200 -396.86943 -396.86943 0.008416061 -0.0023624788 -0.011406733 0.039017395 -396.86943 0 1595300 -396.86943 -396.86943 7.4728255e-05 7.3872669e-05 6.9197536e-05 8.1114561e-05 -396.86943 0 1595400 -396.86943 -396.86943 -3.1327381e-07 -3.5205576e-07 -4.8796709e-07 -9.9798578e-08 -396.86943 0 1595460 -396.86943 -396.86943 2.8460591e-08 4.2926253e-08 7.7638481e-09 3.4691673e-08 -396.86943 0 Loop time of 1.01037 on 1 procs for 605 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 = -396.868434651 -396.869426844 -396.869426844 Force two-norm initial, final = 0.632685 4.88311e-11 Force max component initial, final = 0.431056 3.74672e-11 Final line search alpha, max atom move = 1 3.74672e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84592 | 0.84592 | 0.84592 | 0.0 | 83.72 Neigh | 0.034696 | 0.034696 | 0.034696 | 0.0 | 3.43 Comm | 0.033681 | 0.033681 | 0.033681 | 0.0 | 3.33 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.06 Other | | 0.09534 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595460 -396.90184 -396.90184 -167.44833 -537.0708 258.75201 -224.02618 -396.90184 0 1595500 -396.90212 -396.90212 -9.795455 6.2161352 -49.633277 14.030777 -396.90212 0 1595600 -396.90215 -396.90215 3.0679056 2.4264151 3.4494093 3.3278925 -396.90215 0 1595700 -396.90215 -396.90215 -0.19214094 -0.42854 -0.02512463 -0.12275819 -396.90215 0 1595800 -396.90215 -396.90215 -0.18552779 -0.75710866 0.44859809 -0.2480728 -396.90215 0 1595900 -396.90215 -396.90215 -0.048422531 0.0038567579 -0.14985483 0.00073047602 -396.90215 0 1596000 -396.90215 -396.90215 -0.064742682 -0.30655007 0.072188774 0.040133252 -396.90215 0 1596100 -396.90215 -396.90215 -0.085172893 -0.063969383 -0.075548867 -0.11600043 -396.90215 0 1596200 -396.90215 -396.90215 0.0051749456 0.068016926 -0.053625892 0.0011338028 -396.90215 0 1596298 -396.90215 -396.90215 0.015243213 0.00010547193 0.029414374 0.016209794 -396.90215 0 Loop time of 1.13853 on 1 procs for 838 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.901843994 -396.902147279 -396.902147279 Force two-norm initial, final = 0.557329 3.11006e-05 Force max component initial, final = 0.468653 2.56568e-05 Final line search alpha, max atom move = 1 2.56568e-05 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99709 | 0.99709 | 0.99709 | 0.0 | 87.58 Neigh | 0.019282 | 0.019282 | 0.019282 | 0.0 | 1.69 Comm | 0.035914 | 0.035914 | 0.035914 | 0.0 | 3.15 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.07 Other | | 0.08527 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596298 -396.91046 -396.91046 -49.044078 -483.50236 341.58699 -5.216861 -396.91046 0 1596300 -396.91058 -396.91058 -9.1777496 -17.602852 6.3016305 -16.232028 -396.91058 0 1596400 -396.9106 -396.9106 -2.7795248 -3.1156585 -4.0612012 -1.1617148 -396.9106 0 1596500 -396.9106 -396.9106 -1.9720895 -0.06006906 -1.578947 -4.2772526 -396.9106 0 1596600 -396.9106 -396.9106 -1.1208062 -0.97081793 -1.7338053 -0.65779551 -396.9106 0 1596700 -396.9106 -396.9106 0.31805927 0.13083498 0.3452341 0.47810872 -396.9106 0 1596760 -396.9106 -396.9106 0.0090154395 0.046931508 -0.0069498697 -0.01293532 -396.9106 0 Loop time of 0.487376 on 1 procs for 462 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.910464814 -396.910598002 -396.910598002 Force two-norm initial, final = 0.516647 5.41252e-05 Force max component initial, final = 0.421858 4.09608e-05 Final line search alpha, max atom move = 1 4.09608e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41245 | 0.41245 | 0.41245 | 0.0 | 84.63 Neigh | 0.003098 | 0.003098 | 0.003098 | 0.0 | 0.64 Comm | 0.012971 | 0.012971 | 0.012971 | 0.0 | 2.66 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.10 Other | | 0.0583 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596760 -396.8944 -396.8944 43.608386 -389.96644 405.40556 115.38603 -396.8944 0 1596800 -396.89454 -396.89454 -0.58242893 -3.1666899 4.3902434 -2.9708403 -396.89454 0 1596900 -396.89454 -396.89454 0.24494969 0.41042642 0.0024026548 0.32202 -396.89454 0 1597000 -396.89454 -396.89454 1.1145032 1.885642 1.1753087 0.282559 -396.89454 0 1597100 -396.89454 -396.89454 0.55904962 0.54399081 0.93122991 0.20192813 -396.89454 0 1597200 -396.89454 -396.89454 0.22168741 0.31873655 0.1080427 0.23828299 -396.89454 0 1597300 -396.89454 -396.89454 0.0088991025 0.014072177 0.0040598783 0.0085652524 -396.89454 0 1597322 -396.89454 -396.89454 0.00029499001 0.0018538536 0.00044006552 -0.0014089491 -396.89454 0 Loop time of 0.774707 on 1 procs for 562 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 = -396.894404049 -396.894544248 -396.894544248 Force two-norm initial, final = 0.501252 2.0881e-06 Force max component initial, final = 0.353706 1.618e-06 Final line search alpha, max atom move = 1 1.618e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68856 | 0.68856 | 0.68856 | 0.0 | 88.88 Neigh | 0.0064611 | 0.0064611 | 0.0064611 | 0.0 | 0.83 Comm | 0.015239 | 0.015239 | 0.015239 | 0.0 | 1.97 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.07 Other | | 0.06377 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597322 -396.92559 -396.92559 -103.43254 -60.261638 -99.171907 -150.86408 -396.92559 0 1597400 -396.92563 -396.92563 0.63881483 -1.6157746 8.1642001 -4.631981 -396.92563 0 1597500 -396.92563 -396.92563 -0.0019266367 0.005085286 -0.029595229 0.018730033 -396.92563 0 1597600 -396.92563 -396.92563 -0.0013404129 -0.00067530764 -0.0020790762 -0.001266855 -396.92563 0 1597700 -396.92563 -396.92563 6.9856382e-08 -7.0717846e-07 -4.8587917e-07 1.4026268e-06 -396.92563 0 1597800 -396.92563 -396.92563 1.01275e-08 2.4648734e-08 -4.6429984e-08 5.2163751e-08 -396.92563 0 1597834 -396.92563 -396.92563 1.8385395e-09 -6.2730455e-10 3.2323053e-09 2.9106177e-09 -396.92563 0 Loop time of 0.668207 on 1 procs for 512 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 = -396.925591648 -396.925634645 -396.925634645 Force two-norm initial, final = 0.166842 5.59931e-12 Force max component initial, final = 0.131629 2.82005e-12 Final line search alpha, max atom move = 1 2.82005e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58708 | 0.58708 | 0.58708 | 0.0 | 87.86 Neigh | 0.0066099 | 0.0066099 | 0.0066099 | 0.0 | 0.99 Comm | 0.014825 | 0.014825 | 0.014825 | 0.0 | 2.22 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.08 Other | | 0.05909 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597834 -396.88796 -396.88796 136.63057 -246.86979 475.61174 181.14978 -396.88796 0 1597900 -396.88811 -396.88811 -5.8557638 -2.4134137 -9.8585802 -5.2952974 -396.88811 0 1598000 -396.88812 -396.88812 -0.53140121 -0.7959025 -0.15214102 -0.6461601 -396.88812 0 1598100 -396.88812 -396.88812 -0.29589605 -1.0691892 0.12919199 0.052309097 -396.88812 0 1598200 -396.88812 -396.88812 0.0025141786 -0.012777899 0.018281558 0.0020388771 -396.88812 0 1598300 -396.88812 -396.88812 -0.00067521015 -0.00050778852 -0.00074487132 -0.0007729706 -396.88812 0 1598400 -396.88812 -396.88812 -1.323047e-05 -6.3949219e-06 2.5712578e-07 -3.3553614e-05 -396.88812 0 1598500 -396.88812 -396.88812 2.2186192e-08 2.9331286e-07 5.8697303e-08 -2.8545159e-07 -396.88812 0 1598574 -396.88812 -396.88812 2.9194638e-09 2.1502209e-09 2.6075527e-09 4.0006176e-09 -396.88812 0 Loop time of 0.933469 on 1 procs for 740 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.887956838 -396.888116781 -396.888116781 Force two-norm initial, final = 0.494002 5.77699e-12 Force max component initial, final = 0.414941 3.49042e-12 Final line search alpha, max atom move = 1 3.49042e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81888 | 0.81888 | 0.81888 | 0.0 | 87.72 Neigh | 0.010561 | 0.010561 | 0.010561 | 0.0 | 1.13 Comm | 0.021014 | 0.021014 | 0.021014 | 0.0 | 2.25 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.08 Other | | 0.08215 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598574 -396.83155 -396.83155 264.07622 -84.6284 482.98344 393.87362 -396.83155 0 1598600 -396.83207 -396.83207 -12.203293 -30.225051 37.241086 -43.625912 -396.83207 0 1598700 -396.83212 -396.83212 -2.4268732 -0.71702952 -3.2689586 -3.2946316 -396.83212 0 1598800 -396.83212 -396.83212 -1.0043111 2.5263395 -4.1960264 -1.3432464 -396.83212 0 1598900 -396.83212 -396.83212 -1.0682441 -1.7528108 -1.3463232 -0.10559816 -396.83212 0 1599000 -396.83212 -396.83212 0.0090286547 -0.2547889 0.014540632 0.26733424 -396.83212 0 1599100 -396.83212 -396.83212 -0.00011823816 -0.00014069155 1.3553644e-05 -0.00022757657 -396.83212 0 1599179 -396.83212 -396.83212 -8.7140788e-06 -1.5726523e-05 -6.6229908e-06 -3.7927231e-06 -396.83212 0 Loop time of 1.16545 on 1 procs for 605 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.83155263 -396.832119305 -396.832119305 Force two-norm initial, final = 0.553749 1.54492e-08 Force max component initial, final = 0.421412 1.37266e-08 Final line search alpha, max atom move = 1 1.37266e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98407 | 0.98407 | 0.98407 | 0.0 | 84.44 Neigh | 0.014704 | 0.014704 | 0.014704 | 0.0 | 1.26 Comm | 0.074187 | 0.074187 | 0.074187 | 0.0 | 6.37 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.05 Other | | 0.09173 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 1599179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599179 -396.7695 -396.7695 373.57353 29.614623 440.67226 650.43371 -396.7695 0 1599200 -396.77106 -396.77106 -6.2090977 -28.847485 112.68535 -102.46516 -396.77106 0 1599300 -396.77128 -396.77128 -0.42855375 5.7813611 -0.69474733 -6.3722751 -396.77128 0 1599400 -396.77128 -396.77128 -0.16752338 -0.2507032 -0.15321873 -0.098648214 -396.77128 0 1599500 -396.77128 -396.77128 -0.026969952 -0.20318871 0.1284182 -0.0061393482 -396.77128 0 1599600 -396.77128 -396.77128 -0.00015614331 -0.00015962804 -0.00015536969 -0.0001534322 -396.77128 0 1599649 -396.77128 -396.77128 1.7841408e-06 6.2649408e-07 4.1228141e-06 6.0311406e-07 -396.77128 0 Loop time of 0.900788 on 1 procs for 470 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.769495296 -396.771283598 -396.771283598 Force two-norm initial, final = 0.700897 5.70458e-09 Force max component initial, final = 0.567621 3.59852e-09 Final line search alpha, max atom move = 1 3.59852e-09 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71171 | 0.71171 | 0.71171 | 0.0 | 79.01 Neigh | 0.047615 | 0.047615 | 0.047615 | 0.0 | 5.29 Comm | 0.044939 | 0.044939 | 0.044939 | 0.0 | 4.99 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.014678 | 0.014678 | 0.014678 | 0.0 | 1.63 Other | | 0.08174 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599649 -396.71388 -396.71388 260.57511 -166.61156 348.56769 599.76921 -396.71388 0 1599700 -396.71539 -396.71539 -2.7401272 -0.56865547 -7.0214309 -0.63029524 -396.71539 0 1599800 -396.71546 -396.71546 -0.82702321 -0.22692967 -0.92823532 -1.3259046 -396.71546 0 1599900 -396.71546 -396.71546 -0.20749786 0.47428167 -0.53978738 -0.55698786 -396.71546 0 1600000 -396.71546 -396.71546 0.06312273 -0.010553506 0.0012588258 0.19866287 -396.71546 0 1600100 -396.71546 -396.71546 0.0024608214 0.041385646 0.0014713188 -0.035474501 -396.71546 0 1600200 -396.71546 -396.71546 0.00017701417 -9.0330184e-05 0.00035925057 0.00026212212 -396.71546 0 1600300 -396.71546 -396.71546 8.2362973e-06 1.0654644e-05 7.8063916e-06 6.2478562e-06 -396.71546 0 1600400 -396.71546 -396.71546 6.6756333e-08 5.1814606e-08 9.4609096e-08 5.3845297e-08 -396.71546 0 1600445 -396.71546 -396.71546 -1.6633955e-10 1.1377466e-11 3.8629678e-10 -8.9669291e-10 -396.71546 0 Loop time of 1.07844 on 1 procs for 796 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 = -396.713882551 -396.71545689 -396.71545689 Force two-norm initial, final = 0.636648 1.82361e-12 Force max component initial, final = 0.523556 7.82693e-13 Final line search alpha, max atom move = 1 7.82693e-13 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89884 | 0.89884 | 0.89884 | 0.0 | 83.35 Neigh | 0.027531 | 0.027531 | 0.027531 | 0.0 | 2.55 Comm | 0.037168 | 0.037168 | 0.037168 | 0.0 | 3.45 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.08 Other | | 0.1139 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 52 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 : 1600445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600445 -396.66531 -396.66531 103.67256 -373.05861 248.23777 435.83853 -396.66531 0 1600500 -396.66613 -396.66613 -2.0167361 -4.0952917 -4.3983662 2.4434496 -396.66613 0 1600600 -396.66616 -396.66616 1.4862857 4.3752209 -0.69779304 0.78142935 -396.66616 0 1600700 -396.66616 -396.66616 -1.6175147 -0.30260954 -3.387153 -1.1627817 -396.66616 0 1600800 -396.66616 -396.66616 -0.22633495 -0.40796458 -0.11741242 -0.15362784 -396.66616 0 1600900 -396.66616 -396.66616 -0.0064636122 -0.010266933 0.071896767 -0.081020671 -396.66616 0 1601000 -396.66616 -396.66616 -0.00018859275 -0.00042512771 0.0002544221 -0.00039507263 -396.66616 0 1601100 -396.66616 -396.66616 -9.9447768e-07 -8.2031637e-07 -1.0212376e-06 -1.141879e-06 -396.66616 0 1601200 -396.66616 -396.66616 3.9462767e-07 2.7533883e-07 4.301597e-07 4.7838448e-07 -396.66616 0 1601251 -396.66616 -396.66616 -5.2791754e-11 4.749342e-10 -7.5568116e-10 1.223717e-10 -396.66616 0 Loop time of 1.49095 on 1 procs for 806 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.665311368 -396.666157921 -396.666157921 Force two-norm initial, final = 0.553306 2.56405e-12 Force max component initial, final = 0.380535 6.59777e-13 Final line search alpha, max atom move = 1 6.59777e-13 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2393 | 1.2393 | 1.2393 | 0.0 | 83.12 Neigh | 0.036391 | 0.036391 | 0.036391 | 0.0 | 2.44 Comm | 0.08756 | 0.08756 | 0.08756 | 0.0 | 5.87 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.06 Other | | 0.1267 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601251 -396.62668 -396.62668 31.037897 -357.43569 155.3851 295.16428 -396.62668 0 1601300 -396.62706 -396.62706 -6.2947568 -5.568156 -2.9339386 -10.382176 -396.62706 0 1601400 -396.62707 -396.62707 -0.26917059 -0.91393292 0.074030457 0.032390698 -396.62707 0 1601500 -396.62707 -396.62707 -0.29442688 -0.99513116 0.12683424 -0.014983719 -396.62707 0 1601600 -396.62707 -396.62707 -0.15466541 -0.6447426 0.1706247 0.010121675 -396.62707 0 1601700 -396.62707 -396.62707 0.00030073264 -0.0014012391 0.0037233384 -0.0014199014 -396.62707 0 1601774 -396.62707 -396.62707 0.00032677024 0.0034629406 -0.00035383259 -0.0021287973 -396.62707 0 Loop time of 0.696073 on 1 procs for 523 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.626676951 -396.627071015 -396.627071015 Force two-norm initial, final = 0.430828 3.59809e-06 Force max component initial, final = 0.312112 3.02466e-06 Final line search alpha, max atom move = 1 3.02466e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58677 | 0.58677 | 0.58677 | 0.0 | 84.30 Neigh | 0.014799 | 0.014799 | 0.014799 | 0.0 | 2.13 Comm | 0.015414 | 0.015414 | 0.015414 | 0.0 | 2.21 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.07 Other | | 0.07849 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601774 -396.6034 -396.6034 -1.196927 -217.38186 60.311085 153.47999 -396.6034 0 1601800 -396.6035 -396.6035 0.63729834 0.26701307 6.3214947 -4.6766128 -396.6035 0 1601900 -396.60351 -396.60351 -1.481696 -3.1840476 -1.9718152 0.71077487 -396.60351 0 1602000 -396.60351 -396.60351 -0.52319917 0.22997578 -1.1455925 -0.65398078 -396.60351 0 1602100 -396.60351 -396.60351 -0.18395279 0.010639736 -0.27354523 -0.28895287 -396.60351 0 1602200 -396.60351 -396.60351 -0.011258407 -0.0029833932 -0.023197562 -0.0075942668 -396.60351 0 1602300 -396.60351 -396.60351 -3.365406e-05 -0.00021638752 -6.076876e-05 0.0001761941 -396.60351 0 1602400 -396.60351 -396.60351 -4.1763427e-07 -3.6509188e-06 -3.504745e-07 2.7484904e-06 -396.60351 0 1602500 -396.60351 -396.60351 2.0520701e-08 1.2766686e-08 2.6475255e-08 2.2320162e-08 -396.60351 0 1602589 -396.60351 -396.60351 1.7816864e-09 -1.7680849e-08 1.1454965e-08 1.1570943e-08 -396.60351 0 Loop time of 0.928605 on 1 procs for 815 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 = -396.603397912 -396.603506567 -396.603506567 Force two-norm initial, final = 0.239905 2.31664e-11 Force max component initial, final = 0.189825 1.54418e-11 Final line search alpha, max atom move = 1 1.54418e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.774 | 0.774 | 0.774 | 0.0 | 83.35 Neigh | 0.021569 | 0.021569 | 0.021569 | 0.0 | 2.32 Comm | 0.035093 | 0.035093 | 0.035093 | 0.0 | 3.78 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.08 Other | | 0.09703 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1602589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602589 -396.59888 -396.59888 -27.955725 -37.28122 -39.802986 -6.7829679 -396.59888 0 1602600 -396.59889 -396.59889 0.36363335 -4.747176 -5.2762931 11.114369 -396.59889 0 1602700 -396.5989 -396.5989 1.7580706 -0.69079396 1.9724601 3.9925457 -396.5989 0 1602800 -396.5989 -396.5989 0.92397142 2.5264762 -0.86427455 1.1097126 -396.5989 0 1602900 -396.5989 -396.5989 0.079947637 0.08645987 0.22126106 -0.06787802 -396.5989 0 1603000 -396.5989 -396.5989 0.0010101782 -0.027275995 0.012873644 0.017432885 -396.5989 0 1603100 -396.5989 -396.5989 0.0013734794 0.0015057851 0.0018796876 0.00073496555 -396.5989 0 1603200 -396.5989 -396.5989 9.2300203e-08 1.5333071e-07 2.4952744e-07 -1.2595754e-07 -396.5989 0 1603300 -396.5989 -396.5989 -2.3622407e-10 -2.4152196e-08 -1.7723858e-08 4.1167381e-08 -396.5989 0 1603344 -396.5989 -396.5989 2.5784383e-09 -1.3121714e-10 2.7590367e-09 5.1074953e-09 -396.5989 0 Loop time of 1.44916 on 1 procs for 755 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.598877661 -396.598897287 -396.598897287 Force two-norm initial, final = 0.0498552 8.83937e-12 Force max component initial, final = 0.0347578 4.45998e-12 Final line search alpha, max atom move = 1 4.45998e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2751 | 1.2751 | 1.2751 | 0.0 | 87.99 Neigh | 0.0061529 | 0.0061529 | 0.0061529 | 0.0 | 0.42 Comm | 0.020741 | 0.020741 | 0.020741 | 0.0 | 1.43 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.05 Other | | 0.1462 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1603344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603344 -396.61312 -396.61312 -63.728193 136.82272 -141.8032 -186.2041 -396.61312 0 1603400 -396.6133 -396.6133 -7.3799158 1.9292993 -20.888559 -3.1804878 -396.6133 0 1603500 -396.61331 -396.61331 -1.6512382 -6.3939001 -0.069718946 1.5099044 -396.61331 0 1603600 -396.61331 -396.61331 -0.16250749 -0.23442572 -0.35210943 0.099012677 -396.61331 0 1603700 -396.61331 -396.61331 -0.0073146807 0.20537184 -0.28373407 0.056418187 -396.61331 0 1603800 -396.61331 -396.61331 9.8563774e-06 6.6932971e-05 -0.00040231178 0.00036494794 -396.61331 0 1603900 -396.61331 -396.61331 -1.7685713e-07 5.0652633e-06 2.2462751e-05 -2.8058585e-05 -396.61331 0 1604000 -396.61331 -396.61331 -2.5998808e-08 -2.1455343e-08 -4.4963669e-08 -1.1577413e-08 -396.61331 0 1604039 -396.61331 -396.61331 -9.6709792e-09 -4.0310366e-09 -1.5684503e-08 -9.2973981e-09 -396.61331 0 Loop time of 0.93048 on 1 procs for 695 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 = -396.613117275 -396.613307764 -396.613307764 Force two-norm initial, final = 0.240576 1.71106e-11 Force max component initial, final = 0.162598 1.36961e-11 Final line search alpha, max atom move = 1 1.36961e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7674 | 0.7674 | 0.7674 | 0.0 | 82.47 Neigh | 0.025073 | 0.025073 | 0.025073 | 0.0 | 2.69 Comm | 0.034819 | 0.034819 | 0.034819 | 0.0 | 3.74 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.07 Other | | 0.1024 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1604039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604039 -396.64322 -396.64322 -122.10488 247.19363 -242.31992 -371.18835 -396.64322 0 1604100 -396.64384 -396.64384 -8.4913347 -5.7187879 0.3907736 -20.14599 -396.64384 0 1604200 -396.64385 -396.64385 0.49917842 0.16242588 0.84312067 0.49198872 -396.64385 0 1604300 -396.64385 -396.64385 0.13814245 0.1681224 0.19201991 0.054285023 -396.64385 0 1604400 -396.64385 -396.64385 0.059565489 0.042500135 0.096061544 0.040134789 -396.64385 0 1604500 -396.64385 -396.64385 0.0099012722 0.026803677 0.011768671 -0.008868531 -396.64385 0 1604600 -396.64385 -396.64385 1.3639163e-05 2.9540198e-05 -1.8029144e-05 2.9406433e-05 -396.64385 0 1604700 -396.64385 -396.64385 7.0648125e-08 1.5385899e-07 1.7935211e-07 -1.2126673e-07 -396.64385 0 1604800 -396.64385 -396.64385 1.7349569e-08 -7.116883e-08 1.0486539e-07 1.8352146e-08 -396.64385 0 1604827 -396.64385 -396.64385 -5.4916451e-09 -8.7887657e-09 -7.3214094e-09 -3.6476033e-10 -396.64385 0 Loop time of 1.55599 on 1 procs for 788 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 = -396.643222854 -396.643849305 -396.643849305 Force two-norm initial, final = 0.449784 1.08904e-11 Force max component initial, final = 0.324111 7.67181e-12 Final line search alpha, max atom move = 1 7.67181e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3095 | 1.3095 | 1.3095 | 0.0 | 84.16 Neigh | 0.036093 | 0.036093 | 0.036093 | 0.0 | 2.32 Comm | 0.051088 | 0.051088 | 0.051088 | 0.0 | 3.28 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.06 Other | | 0.1583 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604827 -396.68579 -396.68579 -239.60114 184.22662 -345.31552 -557.71451 -396.68579 0 1604900 -396.68706 -396.68706 -12.160924 -10.680374 -34.209687 8.4072889 -396.68706 0 1605000 -396.68713 -396.68713 -1.958891 -3.0489938 -3.157234 0.3295549 -396.68713 0 1605100 -396.68714 -396.68714 -0.48750577 -0.33843263 0.53819628 -1.662281 -396.68714 0 1605200 -396.68714 -396.68714 -1.7162933 -2.6792861 -2.2710069 -0.19858699 -396.68714 0 1605300 -396.68714 -396.68714 -0.0040867065 0.00013004225 -0.0073434691 -0.0050466927 -396.68714 0 1605400 -396.68714 -396.68714 -6.602644e-05 -0.00010014498 -5.9820761e-05 -3.8113576e-05 -396.68714 0 1605500 -396.68714 -396.68714 -8.9174424e-07 1.5241525e-06 -6.7642436e-06 2.5648584e-06 -396.68714 0 1605600 -396.68714 -396.68714 -9.8286574e-08 -3.1098293e-08 -1.6468726e-07 -9.9074166e-08 -396.68714 0 1605604 -396.68714 -396.68714 -1.1854746e-09 -4.0720385e-09 5.4654685e-09 -4.9498539e-09 -396.68714 0 Loop time of 1.91799 on 1 procs for 777 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.685789845 -396.687135644 -396.687135644 Force two-norm initial, final = 0.606138 1.18095e-11 Force max component initial, final = 0.486923 4.77124e-12 Final line search alpha, max atom move = 1 4.77124e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5984 | 1.5984 | 1.5984 | 0.0 | 83.34 Neigh | 0.11305 | 0.11305 | 0.11305 | 0.0 | 5.89 Comm | 0.058018 | 0.058018 | 0.058018 | 0.0 | 3.02 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.05 Other | | 0.1474 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605604 -396.73961 -396.73961 -386.14337 -6.8912602 -449.23656 -702.30229 -396.73961 0 1605700 -396.74166 -396.74166 -11.352334 15.941619 -22.786981 -27.211641 -396.74166 0 1605800 -396.74167 -396.74167 -0.75394544 0.55647523 -2.7565797 -0.061731816 -396.74167 0 1605900 -396.74167 -396.74167 0.40160028 1.8503725 0.0042604919 -0.64983216 -396.74167 0 1606000 -396.74167 -396.74167 -0.0017767764 -0.019857937 0.0074828313 0.0070447766 -396.74167 0 1606100 -396.74167 -396.74167 0.0035562248 0.0036239392 -0.0060291974 0.013073933 -396.74167 0 1606200 -396.74167 -396.74167 -0.00013041228 -0.00013831584 -0.00019665846 -5.6262553e-05 -396.74167 0 1606300 -396.74167 -396.74167 2.2306898e-06 5.0851225e-06 3.4343162e-06 -1.8273694e-06 -396.74167 0 1606400 -396.74167 -396.74167 -1.4560691e-09 -1.1618385e-08 -1.2968759e-08 2.0218936e-08 -396.74167 0 1606465 -396.74167 -396.74167 -4.4343384e-09 -7.4706813e-09 3.9354029e-09 -9.7677367e-09 -396.74167 0 Loop time of 1.73539 on 1 procs for 861 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.739607866 -396.741673624 -396.741673624 Force two-norm initial, final = 0.743527 2.08649e-11 Force max component initial, final = 0.613031 8.526e-12 Final line search alpha, max atom move = 1 8.526e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4198 | 1.4198 | 1.4198 | 0.0 | 81.82 Neigh | 0.058245 | 0.058245 | 0.058245 | 0.0 | 3.36 Comm | 0.05903 | 0.05903 | 0.05903 | 0.0 | 3.40 Output | 0.016184 | 0.016184 | 0.016184 | 0.0 | 0.93 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.06 Other | | 0.1811 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606465 -396.79932 -396.79932 -334.33023 56.237924 -524.34006 -534.88855 -396.79932 0 1606500 -396.8003 -396.8003 -94.257833 -80.747249 -81.523231 -120.50302 -396.8003 0 1606600 -396.8004 -396.8004 -3.552128 -1.3623255 -9.8653165 0.57125797 -396.8004 0 1606700 -396.8004 -396.8004 0.77227041 1.2059424 0.24541388 0.86545494 -396.8004 0 1606800 -396.8004 -396.8004 0.099156911 0.16152127 0.065208961 0.070740499 -396.8004 0 1606900 -396.8004 -396.8004 -0.0041116122 -0.0019774826 -0.0056224549 -0.0047348989 -396.8004 0 1607000 -396.8004 -396.8004 1.1745864e-05 9.218202e-06 9.1382272e-06 1.6881162e-05 -396.8004 0 1607087 -396.8004 -396.8004 2.4761485e-07 2.5136711e-07 2.7772809e-07 2.1374935e-07 -396.8004 0 Loop time of 1.16817 on 1 procs for 622 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 = -396.799324602 -396.800402347 -396.800402347 Force two-norm initial, final = 0.665156 4.56124e-10 Force max component initial, final = 0.466757 2.42352e-10 Final line search alpha, max atom move = 1 2.42352e-10 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94357 | 0.94357 | 0.94357 | 0.0 | 80.77 Neigh | 0.091735 | 0.091735 | 0.091735 | 0.0 | 7.85 Comm | 0.022714 | 0.022714 | 0.022714 | 0.0 | 1.94 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.06 Other | | 0.1093 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607087 -396.84659 -396.84659 -157.19424 298.03206 -546.67206 -222.94273 -396.84659 0 1607100 -396.84679 -396.84679 -14.741613 -5.4525218 -7.3103852 -31.461933 -396.84679 0 1607200 -396.84683 -396.84683 -1.3205893 -5.5485081 3.289579 -1.7028388 -396.84683 0 1607300 -396.84683 -396.84683 -0.25427103 -0.54676397 -0.24676726 0.030718129 -396.84683 0 1607400 -396.84683 -396.84683 -0.15644948 -0.035068063 -0.32209708 -0.11218329 -396.84683 0 1607500 -396.84683 -396.84683 -0.033888319 -0.024896148 -0.043329392 -0.033439417 -396.84683 0 1607600 -396.84683 -396.84683 0.00021194648 0.00015028274 0.00018726752 0.00029828917 -396.84683 0 1607700 -396.84683 -396.84683 -2.1109763e-06 -2.350463e-06 -1.2980427e-06 -2.6844233e-06 -396.84683 0 1607800 -396.84683 -396.84683 5.1648346e-09 6.1749114e-08 -5.5477241e-08 9.2226306e-09 -396.84683 0 1607817 -396.84683 -396.84683 3.7111279e-08 3.7192915e-08 2.7245697e-08 4.6895224e-08 -396.84683 0 Loop time of 1.48431 on 1 procs for 730 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.846586528 -396.846828416 -396.846828416 Force two-norm initial, final = 0.577983 6.00206e-11 Force max component initial, final = 0.476931 4.09109e-11 Final line search alpha, max atom move = 1 4.09109e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2981 | 1.2981 | 1.2981 | 0.0 | 87.45 Neigh | 0.017905 | 0.017905 | 0.017905 | 0.0 | 1.21 Comm | 0.038886 | 0.038886 | 0.038886 | 0.0 | 2.62 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.05 Other | | 0.1285 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1607817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607817 -396.87036 -396.87036 -56.536051 442.14301 -525.40411 -86.347045 -396.87036 0 1607900 -396.87054 -396.87054 1.0770068 -0.99214228 1.2462686 2.9768941 -396.87054 0 1608000 -396.87054 -396.87054 1.30797 1.1118312 1.6425285 1.1695504 -396.87054 0 1608100 -396.87054 -396.87054 -0.69923913 -0.91889249 -0.8288833 -0.34994158 -396.87054 0 1608200 -396.87054 -396.87054 0.0025350213 0.035223518 -0.023539441 -0.0040790136 -396.87054 0 1608300 -396.87054 -396.87054 -2.4641142e-05 0.0001430603 -0.00024171519 2.4731461e-05 -396.87054 0 1608400 -396.87054 -396.87054 1.3131914e-08 -2.2270357e-07 -5.406959e-07 8.0279521e-07 -396.87054 0 1608500 -396.87054 -396.87054 4.097891e-10 -1.6834746e-09 5.0778276e-09 -2.1649857e-09 -396.87054 0 1608600 -396.87054 -396.87054 -4.0938176e-09 -1.6206464e-08 -3.3952055e-09 7.3202164e-09 -396.87054 0 1608602 -396.87054 -396.87054 1.0002034e-10 2.3976262e-09 1.1201418e-08 -1.3298983e-08 -396.87054 0 Loop time of 1.58832 on 1 procs for 785 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.870363775 -396.870540746 -396.870540746 Force two-norm initial, final = 0.603821 1.56192e-11 Force max component initial, final = 0.458329 1.16011e-11 Final line search alpha, max atom move = 1 1.16011e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4003 | 1.4003 | 1.4003 | 0.0 | 88.16 Neigh | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.05 Comm | 0.022123 | 0.022123 | 0.022123 | 0.0 | 1.39 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.05 Other | | 0.1641 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608602 -396.86833 -396.86833 19.965054 538.0332 -473.44491 -4.6931325 -396.86833 0 1608700 -396.86851 -396.86851 2.3128009 2.1813493 2.504799 2.2522544 -396.86851 0 1608800 -396.86851 -396.86851 0.0011252427 -0.40293414 0.79523944 -0.38892957 -396.86851 0 1608900 -396.86851 -396.86851 0.11357279 0.30367174 -0.022340073 0.059386716 -396.86851 0 1609000 -396.86851 -396.86851 0.053785669 0.94459949 -0.52381565 -0.25942684 -396.86851 0 1609054 -396.86851 -396.86851 0.0022783825 0.032423992 0.015052819 -0.040641663 -396.86851 0 Loop time of 0.652653 on 1 procs for 452 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 = -396.868328722 -396.868511806 -396.868511806 Force two-norm initial, final = 0.625226 5.04869e-05 Force max component initial, final = 0.469328 3.54527e-05 Final line search alpha, max atom move = 1 3.54527e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57057 | 0.57057 | 0.57057 | 0.0 | 87.42 Neigh | 0.0033998 | 0.0033998 | 0.0033998 | 0.0 | 0.52 Comm | 0.020664 | 0.020664 | 0.020664 | 0.0 | 3.17 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.06 Other | | 0.05751 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1609054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609054 -396.83988 -396.83988 103.11525 595.40431 -405.3642 119.30562 -396.83988 0 1609100 -396.84009 -396.84009 0.52980044 2.7542496 2.4844549 -3.6493032 -396.84009 0 1609200 -396.84009 -396.84009 -0.018613668 -0.66727947 0.24455964 0.36687882 -396.84009 0 1609300 -396.84009 -396.84009 0.26706807 0.22889939 0.38240239 0.18990243 -396.84009 0 1609400 -396.84009 -396.84009 0.29352758 0.46464055 0.48887336 -0.072931182 -396.84009 0 1609500 -396.84009 -396.84009 -0.018338039 -0.057598244 -0.024338491 0.026922618 -396.84009 0 1609600 -396.84009 -396.84009 -0.00072588566 -0.00069767351 -9.2274681e-05 -0.0013877088 -396.84009 0 1609631 -396.84009 -396.84009 0.00023406041 0.0007740394 0.0015276131 -0.0015994713 -396.84009 0 Loop time of 0.762152 on 1 procs for 577 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.839883984 -396.840094905 -396.840094905 Force two-norm initial, final = 0.637096 2.05364e-06 Force max component initial, final = 0.51938 1.3953e-06 Final line search alpha, max atom move = 1 1.3953e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68487 | 0.68487 | 0.68487 | 0.0 | 89.86 Neigh | 0.0077436 | 0.0077436 | 0.0077436 | 0.0 | 1.02 Comm | 0.016375 | 0.016375 | 0.016375 | 0.0 | 2.15 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.08 Other | | 0.05245 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1609631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609631 -396.78414 -396.78414 181.96128 575.30831 -331.77028 302.3458 -396.78414 0 1609700 -396.78455 -396.78455 11.038341 6.3647228 13.410602 13.339698 -396.78455 0 1609800 -396.78456 -396.78456 1.2213743 3.3109263 0.90715321 -0.55395656 -396.78456 0 1609900 -396.78456 -396.78456 -0.52601148 -1.3122884 -0.58582327 0.32007724 -396.78456 0 1610000 -396.78456 -396.78456 0.17751682 0.10883615 0.12306278 0.30065152 -396.78456 0 1610100 -396.78456 -396.78456 0.0024117433 -0.0070035311 -0.0044767265 0.018715487 -396.78456 0 1610200 -396.78456 -396.78456 0.0012942366 -0.00070616661 -0.002754546 0.0073434223 -396.78456 0 1610300 -396.78456 -396.78456 1.5105232e-05 9.333875e-06 -3.2809733e-05 6.8791555e-05 -396.78456 0 1610400 -396.78456 -396.78456 1.0184593e-07 5.867396e-08 4.351657e-08 2.0334726e-07 -396.78456 0 1610494 -396.78456 -396.78456 -6.7798342e-09 -1.0697506e-08 -9.7211195e-09 7.9122621e-11 -396.78456 0 Loop time of 1.01562 on 1 procs for 863 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 = -396.784136253 -396.784556937 -396.784556937 Force two-norm initial, final = 0.638861 1.31636e-11 Force max component initial, final = 0.501886 9.33013e-12 Final line search alpha, max atom move = 1 9.33013e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88511 | 0.88511 | 0.88511 | 0.0 | 87.15 Neigh | 0.029308 | 0.029308 | 0.029308 | 0.0 | 2.89 Comm | 0.024098 | 0.024098 | 0.024098 | 0.0 | 2.37 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.08 Other | | 0.07611 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1610494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610494 -396.70085 -396.70085 234.74996 455.87627 -261.93671 510.31032 -396.70085 0 1610500 -396.70156 -396.70156 122.74759 116.76555 -13.473441 264.95066 -396.70156 0 1610600 -396.70192 -396.70192 1.578032 0.49616467 2.9298336 1.3080976 -396.70192 0 1610700 -396.70192 -396.70192 1.1691069 2.0792414 0.58464058 0.84343879 -396.70192 0 1610800 -396.70192 -396.70192 0.79694735 1.218222 1.0513362 0.12128382 -396.70192 0 1610900 -396.70192 -396.70192 -0.056740481 0.63007304 -0.029066604 -0.77122788 -396.70192 0 1611000 -396.70192 -396.70192 -0.00065760435 -0.0078263536 0.013447475 -0.0075939344 -396.70192 0 1611100 -396.70192 -396.70192 -0.00029627688 -0.00010407592 -0.00037710267 -0.00040765205 -396.70192 0 1611200 -396.70192 -396.70192 1.691603e-05 1.6677891e-05 1.7095886e-05 1.6974313e-05 -396.70192 0 1611300 -396.70192 -396.70192 1.6367106e-08 2.4202045e-08 2.3835447e-08 1.0638261e-09 -396.70192 0 1611374 -396.70192 -396.70192 -5.5664951e-09 -4.4048497e-09 -4.1578339e-09 -8.1368017e-09 -396.70192 0 Loop time of 1.47411 on 1 procs for 880 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 = -396.700852363 -396.701917898 -396.701917898 Force two-norm initial, final = 0.648381 1.05585e-11 Force max component initial, final = 0.445241 7.09904e-12 Final line search alpha, max atom move = 1 7.09904e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.302 | 1.302 | 1.302 | 0.0 | 88.32 Neigh | 0.029215 | 0.029215 | 0.029215 | 0.0 | 1.98 Comm | 0.036892 | 0.036892 | 0.036892 | 0.0 | 2.50 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.06 Other | | 0.1049 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1611374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611374 -396.59188 -396.59188 216.24923 227.3807 -229.68609 651.05307 -396.59188 0 1611400 -396.59347 -396.59347 -8.4440367 -31.164967 -5.2908314 11.123689 -396.59347 0 1611500 -396.59365 -396.59365 -9.6939874 -7.1985377 -15.299306 -6.5841184 -396.59365 0 1611600 -396.59365 -396.59365 0.097489243 1.1195094 -0.01562366 -0.81141804 -396.59365 0 1611700 -396.59365 -396.59365 -0.45173983 -0.61164198 -0.53387208 -0.20970543 -396.59365 0 1611800 -396.59365 -396.59365 -0.0025164637 0.0058777242 -0.010786376 -0.0026407391 -396.59365 0 1611900 -396.59365 -396.59365 -1.0198648e-07 1.5524992e-07 -3.7413452e-07 -8.7074845e-08 -396.59365 0 1612000 -396.59365 -396.59365 9.4533356e-09 -2.6365553e-08 2.5693388e-08 2.9032172e-08 -396.59365 0 1612054 -396.59365 -396.59365 5.2080552e-09 7.3639888e-09 6.5705778e-09 1.6895991e-09 -396.59365 0 Loop time of 1.58302 on 1 procs for 680 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 = -396.591880559 -396.593654928 -396.593654928 Force two-norm initial, final = 0.651146 9.27867e-12 Force max component initial, final = 0.568141 6.42692e-12 Final line search alpha, max atom move = 1 6.42692e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3551 | 1.3551 | 1.3551 | 0.0 | 85.60 Neigh | 0.048091 | 0.048091 | 0.048091 | 0.0 | 3.04 Comm | 0.051752 | 0.051752 | 0.051752 | 0.0 | 3.27 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.05 Other | | 0.1272 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612054 -396.46004 -396.46004 169.87881 -22.069848 -204.85699 736.56326 -396.46004 0 1612100 -396.46257 -396.46257 -11.035936 -69.432607 16.027222 20.297577 -396.46257 0 1612200 -396.46267 -396.46267 -0.48009588 1.1994072 -1.9141076 -0.72558716 -396.46267 0 1612300 -396.46268 -396.46268 -0.017034819 -0.071607759 -0.054666896 0.075170198 -396.46268 0 1612400 -396.46268 -396.46268 0.0087419193 0.0043122275 0.0044447381 0.017468792 -396.46268 0 1612500 -396.46268 -396.46268 7.0626167e-07 2.0793817e-05 -4.7683379e-09 -1.8670264e-05 -396.46268 0 1612600 -396.46268 -396.46268 5.8389442e-09 1.5359164e-07 -1.9730133e-07 6.1226525e-08 -396.46268 0 1612629 -396.46268 -396.46268 9.4520156e-09 1.7280611e-09 9.6158214e-09 1.7012164e-08 -396.46268 0 Loop time of 0.724513 on 1 procs for 575 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 = -396.46004377 -396.46267508 -396.46267508 Force two-norm initial, final = 0.690511 1.81424e-11 Force max component initial, final = 0.64288 1.48453e-11 Final line search alpha, max atom move = 1 1.48453e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58074 | 0.58074 | 0.58074 | 0.0 | 80.16 Neigh | 0.060156 | 0.060156 | 0.060156 | 0.0 | 8.30 Comm | 0.017467 | 0.017467 | 0.017467 | 0.0 | 2.41 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.08 Other | | 0.06548 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612629 -396.31295 -396.31295 174.8446 -203.83419 -147.18741 875.5554 -396.31295 0 1612700 -396.31761 -396.31761 -15.666801 -11.982741 -22.510957 -12.506703 -396.31761 0 1612800 -396.31763 -396.31763 -2.0628596 -4.0513638 -0.12880301 -2.0084121 -396.31763 0 1612900 -396.31763 -396.31763 -0.87122815 -1.8807924 -1.2239459 0.4910539 -396.31763 0 1613000 -396.31763 -396.31763 0.52939666 0.44873131 0.53881019 0.6006485 -396.31763 0 1613100 -396.31763 -396.31763 0.10607871 -0.2620392 0.23401891 0.34625641 -396.31763 0 1613200 -396.31763 -396.31763 -0.037833423 -0.30998138 0.26294686 -0.066465745 -396.31763 0 1613300 -396.31763 -396.31763 -0.00099259136 -0.066326658 0.059302501 0.0040463834 -396.31763 0 1613371 -396.31763 -396.31763 -0.002258531 -0.0044869179 -0.00070213643 -0.0015865387 -396.31763 0 Loop time of 1.08729 on 1 procs for 742 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.312947035 -396.317628237 -396.317628237 Force two-norm initial, final = 0.826987 8.47224e-06 Force max component initial, final = 0.764341 3.91905e-06 Final line search alpha, max atom move = 1 3.91905e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95687 | 0.95687 | 0.95687 | 0.0 | 88.00 Neigh | 0.023228 | 0.023228 | 0.023228 | 0.0 | 2.14 Comm | 0.022198 | 0.022198 | 0.022198 | 0.0 | 2.04 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.06 Other | | 0.08416 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1613371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613371 -396.16298 -396.16298 149.48406 -328.33279 -109.63972 886.42469 -396.16298 0 1613400 -396.16774 -396.16774 137.49773 -17.397789 334.86305 95.027917 -396.16774 0 1613500 -396.16825 -396.16825 16.2124 10.84672 3.966229 33.824252 -396.16825 0 1613600 -396.16829 -396.16829 9.9746299 12.099105 -0.10660008 17.931385 -396.16829 0 1613700 -396.16832 -396.16832 10.33968 2.5630256 6.3604987 22.095516 -396.16832 0 1613800 -396.16837 -396.16837 -3.1469469 -7.9796076 2.1854747 -3.6467078 -396.16837 0 1613900 -396.16837 -396.16837 0.32068342 1.4234685 0.56082005 -1.0222383 -396.16837 0 1614000 -396.16837 -396.16837 -0.092506575 -0.95471096 0.86228251 -0.18509128 -396.16837 0 1614100 -396.16837 -396.16837 0.24330446 0.33346424 0.42208543 -0.025636304 -396.16837 0 1614200 -396.16837 -396.16837 0.0052834176 -0.017153509 0.029220224 0.0037835385 -396.16837 0 1614300 -396.16837 -396.16837 0.002001867 0.013137272 -0.0075583424 0.00042667174 -396.16837 0 1614400 -396.16837 -396.16837 7.6926709e-05 1.0254946e-05 -3.4947564e-05 0.00025547274 -396.16837 0 1614500 -396.16837 -396.16837 2.7764117e-07 2.4656032e-07 2.0790748e-07 3.7845571e-07 -396.16837 0 1614594 -396.16837 -396.16837 2.4811113e-08 4.1312482e-08 -1.435667e-09 3.4556523e-08 -396.16837 0 Loop time of 2.57073 on 1 procs for 1223 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 = -396.162982219 -396.168372681 -396.168372681 Force two-norm initial, final = 0.865793 6.00495e-11 Force max component initial, final = 0.774044 3.60972e-11 Final line search alpha, max atom move = 1 3.60972e-11 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0088 | 2.0088 | 2.0088 | 0.0 | 78.14 Neigh | 0.28517 | 0.28517 | 0.28517 | 0.0 | 11.09 Comm | 0.039712 | 0.039712 | 0.039712 | 0.0 | 1.54 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 0.05 Other | | 0.2356 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 225 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614594 -396.01533 -396.01533 113.03784 -362.40498 -87.487448 789.00595 -396.01533 0 1614600 -396.01851 -396.01851 -74.615069 -103.66454 -64.582635 -55.598034 -396.01851 0 1614700 -396.01992 -396.01992 -10.427085 -2.0659831 -11.320993 -17.894278 -396.01992 0 1614800 -396.01997 -396.01997 -12.208142 -14.4322 -3.0098955 -19.182331 -396.01997 0 1614900 -396.02 -396.02 -8.4761934 -10.713393 -3.4440027 -11.271185 -396.02 0 1615000 -396.02004 -396.02004 5.6306038 0.89597256 9.964725 6.031114 -396.02004 0 1615100 -396.02004 -396.02004 0.5792796 0.25788746 0.90522437 0.57472696 -396.02004 0 1615200 -396.02004 -396.02004 0.30674779 -0.32891837 1.0553832 0.19377853 -396.02004 0 1615300 -396.02004 -396.02004 0.022780697 0.03213794 -0.0089485207 0.045152671 -396.02004 0 1615400 -396.02004 -396.02004 -0.00046632546 -0.0042391192 0.0022949383 0.00054520455 -396.02004 0 1615500 -396.02004 -396.02004 -1.8046679e-05 -0.0002292123 -1.5373084e-05 0.00019044535 -396.02004 0 1615600 -396.02004 -396.02004 -2.8221314e-05 -3.9927894e-05 -1.7392268e-05 -2.7343781e-05 -396.02004 0 1615700 -396.02004 -396.02004 -1.5318877e-07 -1.8562861e-07 -1.3195125e-07 -1.4198646e-07 -396.02004 0 1615744 -396.02004 -396.02004 5.2608915e-09 4.8627945e-09 5.7843961e-09 5.1354838e-09 -396.02004 0 Loop time of 1.43272 on 1 procs for 1150 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.015329368 -396.020044418 -396.020044418 Force two-norm initial, final = 0.79582 1.02141e-11 Force max component initial, final = 0.689177 5.05346e-12 Final line search alpha, max atom move = 1 5.05346e-12 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1754 | 1.1754 | 1.1754 | 0.0 | 82.04 Neigh | 0.10927 | 0.10927 | 0.10927 | 0.0 | 7.63 Comm | 0.035912 | 0.035912 | 0.035912 | 0.0 | 2.51 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.08 Other | | 0.1109 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 163 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615744 -395.87362 -395.87362 101.28061 -334.22627 -62.53483 700.60292 -395.87362 0 1615800 -395.87752 -395.87752 -120.06397 -128.4397 -118.05243 -113.69978 -395.87752 0 1615900 -395.87769 -395.87769 -0.089312606 7.4495729 -5.6455991 -2.0719116 -395.87769 0 1616000 -395.87769 -395.87769 -0.22963184 -1.294205 -1.8568575 2.462167 -395.87769 0 1616100 -395.87769 -395.87769 1.6482807 2.167241 0.69113627 2.0864649 -395.87769 0 1616200 -395.8777 -395.8777 -0.056998286 -0.065575881 -0.11377418 0.0083552072 -395.8777 0 1616300 -395.8777 -395.8777 -8.4031661e-05 0.00010332556 3.9438232e-05 -0.00039485877 -395.8777 0 1616400 -395.8777 -395.8777 -7.0458884e-07 -2.0536437e-06 -4.2334648e-06 4.1733421e-06 -395.8777 0 1616500 -395.8777 -395.8777 5.43934e-09 -1.0323411e-07 5.8571783e-08 6.0980349e-08 -395.8777 0 1616600 -395.8777 -395.8777 3.5879385e-08 3.7310738e-08 4.7459501e-08 2.2867916e-08 -395.8777 0 1616669 -395.8777 -395.8777 -3.8435256e-10 1.8069251e-09 -6.2633748e-09 3.3033919e-09 -395.8777 0 Loop time of 1.76674 on 1 procs for 925 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.873623407 -395.877695222 -395.877695222 Force two-norm initial, final = 0.712804 6.54303e-12 Force max component initial, final = 0.612125 5.47337e-12 Final line search alpha, max atom move = 1 5.47337e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4233 | 1.4233 | 1.4233 | 0.0 | 80.56 Neigh | 0.089848 | 0.089848 | 0.089848 | 0.0 | 5.09 Comm | 0.044216 | 0.044216 | 0.044216 | 0.0 | 2.50 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.06 Other | | 0.2082 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616669 -395.74346 -395.74346 100.46887 -286.34511 -42.746549 630.49829 -395.74346 0 1616700 -395.74671 -395.74671 -58.429831 -111.61168 -4.7766641 -58.901152 -395.74671 0 1616800 -395.74694 -395.74694 1.7672909 -0.71905818 4.8121571 1.2087739 -395.74694 0 1616900 -395.74694 -395.74694 1.5818455 3.381265 -0.47402871 1.8383002 -395.74694 0 1617000 -395.74694 -395.74694 0.18168394 -0.10454112 0.86865929 -0.21906635 -395.74694 0 1617100 -395.74694 -395.74694 0.010943871 0.0272911 0.046944113 -0.041403601 -395.74694 0 1617200 -395.74694 -395.74694 -0.0020248194 -0.0024169177 -0.0020984935 -0.0015590469 -395.74694 0 1617300 -395.74694 -395.74694 8.9535943e-05 0.00011978986 7.6429519e-05 7.2388449e-05 -395.74694 0 1617313 -395.74694 -395.74694 1.14471e-05 -1.3433472e-05 0.00015409995 -0.00010632518 -395.74694 0 Loop time of 0.996546 on 1 procs for 644 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 = -395.743461913 -395.746941091 -395.746941091 Force two-norm initial, final = 0.636358 1.6471e-07 Force max component initial, final = 0.551025 1.34702e-07 Final line search alpha, max atom move = 1 1.34702e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8753 | 0.8753 | 0.8753 | 0.0 | 87.83 Neigh | 0.032682 | 0.032682 | 0.032682 | 0.0 | 3.28 Comm | 0.021975 | 0.021975 | 0.021975 | 0.0 | 2.21 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.07 Other | | 0.06571 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617313 -395.63039 -395.63039 96.330096 -248.81416 -35.179788 572.98424 -395.63039 0 1617400 -395.6332 -395.6332 -17.61994 -46.794586 6.1447529 -12.209989 -395.6332 0 1617500 -395.63324 -395.63324 -3.449143 -4.7175584 -5.5635484 -0.066322112 -395.63324 0 1617600 -395.63325 -395.63325 -3.7878342 -4.2592761 -3.40972 -3.6945064 -395.63325 0 1617700 -395.63326 -395.63326 -0.24876348 -1.0039138 0.59181746 -0.33419407 -395.63326 0 1617800 -395.63326 -395.63326 -0.0096379896 -0.013400023 -0.014834884 -0.00067906172 -395.63326 0 1617884 -395.63326 -395.63326 0.0019085681 -0.011665013 -0.0089351128 0.02632583 -395.63326 0 Loop time of 0.799181 on 1 procs for 571 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.630390938 -395.63325673 -395.63325673 Force two-norm initial, final = 0.572422 3.00826e-05 Force max component initial, final = 0.500903 2.30116e-05 Final line search alpha, max atom move = 1 2.30116e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60641 | 0.60641 | 0.60641 | 0.0 | 75.88 Neigh | 0.09534 | 0.09534 | 0.09534 | 0.0 | 11.93 Comm | 0.021051 | 0.021051 | 0.021051 | 0.0 | 2.63 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.08 Other | | 0.07567 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 116 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617884 -395.53878 -395.53878 69.968867 -255.33022 -41.021028 506.25784 -395.53878 0 1617900 -395.54055 -395.54055 28.505971 0.81027849 -21.195556 105.90319 -395.54055 0 1618000 -395.54089 -395.54089 3.0133269 4.6244747 6.3404523 -1.9249463 -395.54089 0 1618100 -395.54089 -395.54089 -0.30310054 -0.15182442 -2.1061885 1.3487113 -395.54089 0 1618200 -395.54089 -395.54089 -0.074891883 0.096845255 -1.3191485 0.99762755 -395.54089 0 1618300 -395.54089 -395.54089 -0.0081265643 -0.024368263 -0.0045448103 0.0045333807 -395.54089 0 1618400 -395.54089 -395.54089 0.011185839 0.022305071 0.0024430236 0.0088094207 -395.54089 0 1618500 -395.54089 -395.54089 2.3724082e-06 1.7034198e-05 5.5077538e-06 -1.5424727e-05 -395.54089 0 1618510 -395.54089 -395.54089 -0.00020337107 -0.00021104963 -0.00015632934 -0.00024273424 -395.54089 0 Loop time of 1.38783 on 1 procs for 626 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 = -395.538783153 -395.54089082 -395.54089082 Force two-norm initial, final = 0.515565 3.14288e-07 Force max component initial, final = 0.4427 2.12235e-07 Final line search alpha, max atom move = 1 2.12235e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1875 | 1.1875 | 1.1875 | 0.0 | 85.57 Neigh | 0.055331 | 0.055331 | 0.055331 | 0.0 | 3.99 Comm | 0.036827 | 0.036827 | 0.036827 | 0.0 | 2.65 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.05 Other | | 0.1073 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618510 -395.47001 -395.47001 -10.454356 -362.31184 -60.814674 391.76344 -395.47001 0 1618600 -395.47114 -395.47114 -0.76046394 -1.4292453 -0.28938558 -0.56276093 -395.47114 0 1618700 -395.47115 -395.47115 0.70856072 0.95543342 0.10252498 1.0677238 -395.47115 0 1618800 -395.47115 -395.47115 0.021669691 0.0075565461 0.051042867 0.00640966 -395.47115 0 1618900 -395.47115 -395.47115 0.00070880703 0.00085460478 -0.00088554583 0.0021573621 -395.47115 0 1619000 -395.47115 -395.47115 9.4185934e-09 1.4931065e-07 1.5210643e-07 -2.731613e-07 -395.47115 0 1619100 -395.47115 -395.47115 3.2572213e-09 1.3934094e-08 4.5156301e-08 -4.9318731e-08 -395.47115 0 1619139 -395.47115 -395.47115 1.0393506e-08 1.5295744e-08 1.0610231e-08 5.2745443e-09 -395.47115 0 Loop time of 0.969026 on 1 procs for 629 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 = -395.470008557 -395.471151973 -395.471151973 Force two-norm initial, final = 0.478847 1.70036e-11 Force max component initial, final = 0.342669 1.33839e-11 Final line search alpha, max atom move = 1 1.33839e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83381 | 0.83381 | 0.83381 | 0.0 | 86.05 Neigh | 0.036731 | 0.036731 | 0.036731 | 0.0 | 3.79 Comm | 0.025003 | 0.025003 | 0.025003 | 0.0 | 2.58 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.07 Other | | 0.07269 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619139 -395.42222 -395.42222 -88.424126 -444.04099 -74.138901 252.90751 -395.42222 0 1619200 -395.42263 -395.42263 -7.7282649 -12.589909 -16.042139 5.4472532 -395.42263 0 1619300 -395.42265 -395.42265 -1.287109 -1.6165894 0.25973384 -2.5044715 -395.42265 0 1619400 -395.42265 -395.42265 -0.45941276 -0.74982322 -0.028932998 -0.59948207 -395.42265 0 1619500 -395.42265 -395.42265 -0.93887058 -1.0139553 -0.48525238 -1.3174041 -395.42265 0 1619600 -395.42265 -395.42265 -0.0053869574 0.01438198 -0.0014197829 -0.02912307 -395.42265 0 1619700 -395.42265 -395.42265 -6.1775152e-05 0.00023351868 -1.6060345e-05 -0.00040278379 -395.42265 0 1619800 -395.42265 -395.42265 -7.7417971e-08 3.1073996e-07 1.2730343e-07 -6.702973e-07 -395.42265 0 1619900 -395.42265 -395.42265 4.4173295e-09 -7.7022771e-09 -4.7710341e-09 2.57253e-08 -395.42265 0 1619959 -395.42265 -395.42265 -7.2805956e-09 -3.6647468e-09 -1.1911658e-08 -6.265382e-09 -395.42265 0 Loop time of 1.00015 on 1 procs for 820 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.422219005 -395.42265217 -395.42265217 Force two-norm initial, final = 0.454371 1.42279e-11 Force max component initial, final = 0.388454 1.04204e-11 Final line search alpha, max atom move = 1 1.04204e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85333 | 0.85333 | 0.85333 | 0.0 | 85.32 Neigh | 0.035579 | 0.035579 | 0.035579 | 0.0 | 3.56 Comm | 0.027277 | 0.027277 | 0.027277 | 0.0 | 2.73 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.09 Other | | 0.08292 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619959 -395.39543 -395.39543 -70.790175 -304.39692 -52.945834 144.97223 -395.39543 0 1620000 -395.39556 -395.39556 -5.174635 -2.9740434 -19.017197 6.4673355 -395.39556 0 1620100 -395.39557 -395.39557 -3.9219092 -2.4736476 -1.5315977 -7.7604822 -395.39557 0 1620200 -395.39557 -395.39557 1.783797 2.3118948 -1.9844915 5.0239877 -395.39557 0 1620300 -395.39557 -395.39557 0.10360366 0.73136702 -0.84597952 0.42542349 -395.39557 0 1620400 -395.39557 -395.39557 0.01690053 -0.026928005 0.13299066 -0.055361068 -395.39557 0 1620448 -395.39557 -395.39557 0.011691459 0.015187504 0.011927241 0.0079596319 -395.39557 0 Loop time of 0.554664 on 1 procs for 489 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 = -395.395434986 -395.395568107 -395.395568107 Force two-norm initial, final = 0.299479 2.4085e-05 Force max component initial, final = 0.266301 1.3289e-05 Final line search alpha, max atom move = 1 1.3289e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46526 | 0.46526 | 0.46526 | 0.0 | 83.88 Neigh | 0.020629 | 0.020629 | 0.020629 | 0.0 | 3.72 Comm | 0.016443 | 0.016443 | 0.016443 | 0.0 | 2.96 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.09 Other | | 0.05171 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620448 -395.39124 -395.39124 -4.432607 -44.017083 -8.7587418 39.478004 -395.39124 0 1620500 -395.39126 -395.39126 -6.7815372 -3.9595517 -7.8244751 -8.5605849 -395.39126 0 1620600 -395.39126 -395.39126 -1.5208265 -2.7088605 -0.81577048 -1.0378485 -395.39126 0 1620700 -395.39126 -395.39126 -0.27218194 0.13248342 -0.096613708 -0.85241555 -395.39126 0 1620800 -395.39126 -395.39126 0.52046254 0.37176195 0.6515221 0.53810359 -395.39126 0 1620900 -395.39126 -395.39126 -0.00060559325 -0.00087605201 -0.002222981 0.0012822533 -395.39126 0 1621000 -395.39126 -395.39126 -2.2443879e-05 -0.00017552378 0.00077588705 -0.0006676949 -395.39126 0 1621100 -395.39126 -395.39126 -5.0540318e-08 -6.7209431e-07 -6.7004521e-08 5.8747787e-07 -395.39126 0 1621200 -395.39126 -395.39126 -8.8108655e-08 -9.267805e-08 -9.9316457e-08 -7.2331457e-08 -395.39126 0 1621238 -395.39126 -395.39126 -1.2209477e-09 -1.9107263e-08 -1.9149703e-08 3.4594122e-08 -395.39126 0 Loop time of 1.04789 on 1 procs for 790 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 = -395.391241329 -395.391258389 -395.391258389 Force two-norm initial, final = 0.0528936 3.87185e-11 Force max component initial, final = 0.0385083 3.02639e-11 Final line search alpha, max atom move = 1 3.02639e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91363 | 0.91363 | 0.91363 | 0.0 | 87.19 Neigh | 0.0055256 | 0.0055256 | 0.0055256 | 0.0 | 0.53 Comm | 0.035294 | 0.035294 | 0.035294 | 0.0 | 3.37 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.08 Other | | 0.09241 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621238 -395.41018 -395.41018 61.239374 227.22398 39.839981 -83.34584 -395.41018 0 1621300 -395.41024 -395.41024 5.5874273 16.932999 1.770435 -1.9411516 -395.41024 0 1621400 -395.41024 -395.41024 2.0001328 1.8185386 2.0562518 2.125608 -395.41024 0 1621500 -395.41024 -395.41024 0.22852076 1.172178 -0.0070965196 -0.47951919 -395.41024 0 1621600 -395.41024 -395.41024 0.14484151 0.057838601 -0.16687022 0.54355615 -395.41024 0 1621700 -395.41024 -395.41024 0.00015246783 -0.00044487393 0.00044627322 0.00045600421 -395.41024 0 1621800 -395.41024 -395.41024 5.8294359e-06 0.00010042225 -7.2497626e-05 -1.0436318e-05 -395.41024 0 1621900 -395.41024 -395.41024 1.3732732e-07 -5.0847457e-06 4.6708754e-06 8.2585226e-07 -395.41024 0 1622000 -395.41024 -395.41024 -7.397515e-09 -1.1831493e-08 -3.7120641e-08 2.6759589e-08 -395.41024 0 1622024 -395.41024 -395.41024 7.2748647e-09 1.3608602e-08 1.7391762e-08 -9.1757703e-09 -395.41024 0 Loop time of 0.959509 on 1 procs for 786 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 = -395.410181009 -395.410243663 -395.410243663 Force two-norm initial, final = 0.215155 2.78956e-11 Force max component initial, final = 0.198789 1.52158e-11 Final line search alpha, max atom move = 1 1.52158e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83603 | 0.83603 | 0.83603 | 0.0 | 87.13 Neigh | 0.0086336 | 0.0086336 | 0.0086336 | 0.0 | 0.90 Comm | 0.023101 | 0.023101 | 0.023101 | 0.0 | 2.41 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.08 Other | | 0.09079 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 1622024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622024 -395.45168 -395.45168 80.16839 406.79373 73.871431 -240.15999 -395.45168 0 1622100 -395.45202 -395.45202 -3.8211192 24.789355 12.415046 -48.667759 -395.45202 0 1622200 -395.45203 -395.45203 4.8265118 7.2467077 4.8083096 2.4245182 -395.45203 0 1622300 -395.45203 -395.45203 0.27955711 0.065866343 0.75911659 0.013688396 -395.45203 0 1622400 -395.45203 -395.45203 -0.13184535 -0.21099894 -0.1307339 -0.053803216 -395.45203 0 1622500 -395.45203 -395.45203 0.0059141932 0.012823954 0.0125084 -0.0075897741 -395.45203 0 1622600 -395.45203 -395.45203 -1.0871123e-05 -9.8672191e-05 6.0168767e-05 5.890056e-06 -395.45203 0 1622700 -395.45203 -395.45203 -2.6497486e-09 3.7290303e-07 2.869403e-07 -6.6779257e-07 -395.45203 0 1622790 -395.45203 -395.45203 -1.3341907e-07 -1.8404374e-07 -5.8739243e-08 -1.5747423e-07 -395.45203 0 Loop time of 1.52698 on 1 procs for 766 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.451682646 -395.4520314 -395.4520314 Force two-norm initial, final = 0.420257 2.18362e-10 Force max component initial, final = 0.355891 1.60973e-10 Final line search alpha, max atom move = 1 1.60973e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.348 | 1.348 | 1.348 | 0.0 | 88.28 Neigh | 0.027851 | 0.027851 | 0.027851 | 0.0 | 1.82 Comm | 0.023599 | 0.023599 | 0.023599 | 0.0 | 1.55 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.06 Other | | 0.1265 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622790 -395.51561 -395.51561 2.7848709 381.17514 77.34629 -450.16682 -395.51561 0 1622800 -395.51643 -395.51643 -27.181977 -27.10193 -30.94321 -23.50079 -395.51643 0 1622900 -395.51674 -395.51674 2.5834038 1.6341755 -0.25993476 6.3759708 -395.51674 0 1623000 -395.51675 -395.51675 0.054970773 0.048314993 0.043151452 0.073445874 -395.51675 0 1623100 -395.51675 -395.51675 -0.00023863018 -7.8490574e-05 -0.00034924223 -0.00028815774 -395.51675 0 1623178 -395.51675 -395.51675 -1.1925788e-07 8.7436947e-06 4.8239358e-06 -1.3925404e-05 -395.51675 0 Loop time of 0.467371 on 1 procs for 388 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 = -395.515605525 -395.516746072 -395.516746072 Force two-norm initial, final = 0.526924 3.32891e-08 Force max component initial, final = 0.393828 1.21851e-08 Final line search alpha, max atom move = 1 1.21851e-08 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35243 | 0.35243 | 0.35243 | 0.0 | 75.41 Neigh | 0.050653 | 0.050653 | 0.050653 | 0.0 | 10.84 Comm | 0.013443 | 0.013443 | 0.013443 | 0.0 | 2.88 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.09 Other | | 0.05032 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623178 -395.6044 -395.6044 -130.68708 217.78461 57.410733 -667.25657 -395.6044 0 1623200 -395.60633 -395.60633 -47.125016 -10.977447 -193.04986 62.652255 -395.60633 0 1623300 -395.60687 -395.60687 -20.592922 -10.736819 -33.388563 -17.653384 -395.60687 0 1623400 -395.60689 -395.60689 1.1519796 1.0164199 0.93634661 1.5031722 -395.60689 0 1623500 -395.60689 -395.60689 -0.07974208 -0.15082466 -0.0088836655 -0.079517911 -395.60689 0 1623600 -395.60689 -395.60689 -0.00085239761 -0.044041578 0.036708245 0.0047761404 -395.60689 0 1623700 -395.60689 -395.60689 -1.6339114e-07 -2.5477924e-06 -2.7178696e-06 4.7754886e-06 -395.60689 0 1623766 -395.60689 -395.60689 -2.1210063e-07 -5.2315319e-07 2.0848146e-07 -3.2163015e-07 -395.60689 0 Loop time of 0.655397 on 1 procs for 588 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.604402367 -395.606891952 -395.606891952 Force two-norm initial, final = 0.630345 7.93912e-10 Force max component initial, final = 0.583663 4.57416e-10 Final line search alpha, max atom move = 1 4.57416e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53364 | 0.53364 | 0.53364 | 0.0 | 81.42 Neigh | 0.042693 | 0.042693 | 0.042693 | 0.0 | 6.51 Comm | 0.020263 | 0.020263 | 0.020263 | 0.0 | 3.09 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.09 Other | | 0.05806 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623766 -395.71957 -395.71957 -192.87172 164.30287 46.340023 -789.25806 -395.71957 0 1623800 -395.72277 -395.72277 7.7111441 31.854675 -31.484039 22.762796 -395.72277 0 1623900 -395.72306 -395.72306 -10.059902 -14.088044 -13.686909 -2.4047538 -395.72306 0 1624000 -395.72306 -395.72306 0.18477751 -1.2153676 2.22701 -0.4573099 -395.72306 0 1624100 -395.72306 -395.72306 0.00020528482 0.0011356939 -0.00030526942 -0.00021457006 -395.72306 0 1624200 -395.72306 -395.72306 -2.7351727e-06 -7.7584414e-06 -1.1837974e-05 1.1390898e-05 -395.72306 0 1624300 -395.72306 -395.72306 2.6817057e-08 3.0681273e-08 2.8604609e-08 2.1165289e-08 -395.72306 0 1624349 -395.72306 -395.72306 -8.4014929e-09 -1.7776674e-08 -7.8556924e-09 4.2788733e-10 -395.72306 0 Loop time of 0.776117 on 1 procs for 583 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.719569542 -395.723061977 -395.723061977 Force two-norm initial, final = 0.726928 1.79734e-11 Force max component initial, final = 0.690179 1.5538e-11 Final line search alpha, max atom move = 1 1.5538e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65798 | 0.65798 | 0.65798 | 0.0 | 84.78 Neigh | 0.040483 | 0.040483 | 0.040483 | 0.0 | 5.22 Comm | 0.019562 | 0.019562 | 0.019562 | 0.0 | 2.52 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.09 Other | | 0.0573 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624349 -395.85717 -395.85717 -191.74125 204.99541 48.332946 -828.55209 -395.85717 0 1624400 -395.86099 -395.86099 -9.0559579 4.2565791 1.3174224 -32.741875 -395.86099 0 1624500 -395.86109 -395.86109 -0.37065527 0.67497226 -0.8227224 -0.96421567 -395.86109 0 1624600 -395.86109 -395.86109 0.13207887 1.6017527 0.059300917 -1.264817 -395.86109 0 1624700 -395.86109 -395.86109 -0.27639749 -0.38966784 -0.57600391 0.13647926 -395.86109 0 1624800 -395.86109 -395.86109 -0.20469085 -0.6735114 -0.32236739 0.38180625 -395.86109 0 1624900 -395.86109 -395.86109 -0.042317558 0.0090757378 0.055158833 -0.19118725 -395.86109 0 1625000 -395.86109 -395.86109 -0.028414488 -0.021115671 -0.056861238 -0.007266556 -395.86109 0 1625100 -395.86109 -395.86109 -0.01096093 -0.01045698 -0.011100887 -0.011324922 -395.86109 0 1625200 -395.86109 -395.86109 -1.1779917e-07 3.1370456e-07 3.8300275e-07 -1.0501048e-06 -395.86109 0 1625300 -395.86109 -395.86109 1.2338372e-08 -1.5708049e-09 3.5376427e-08 3.2094945e-09 -395.86109 0 1625323 -395.86109 -395.86109 -2.2748264e-08 -3.9472398e-08 -1.0705127e-08 -1.8067267e-08 -395.86109 0 Loop time of 1.58625 on 1 procs for 974 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 = -395.857174726 -395.861093778 -395.861093778 Force two-norm initial, final = 0.77317 3.92892e-11 Force max component initial, final = 0.724303 3.44901e-11 Final line search alpha, max atom move = 1 3.44901e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3308 | 1.3308 | 1.3308 | 0.0 | 83.89 Neigh | 0.044551 | 0.044551 | 0.044551 | 0.0 | 2.81 Comm | 0.046616 | 0.046616 | 0.046616 | 0.0 | 2.94 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.06 Other | | 0.1631 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 87 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625323 -396.00971 -396.00971 -161.17973 283.74472 60.125164 -827.40907 -396.00971 0 1625400 -396.01373 -396.01373 23.430532 33.521558 14.789194 21.980844 -396.01373 0 1625500 -396.01376 -396.01376 0.08814519 -1.3291643 0.25072901 1.3428708 -396.01376 0 1625600 -396.01376 -396.01376 -0.052811609 -1.3624299 0.17685023 1.0271449 -396.01376 0 1625700 -396.01376 -396.01376 -0.35887303 -0.4405857 -0.2497647 -0.38626869 -396.01376 0 1625800 -396.01377 -396.01377 0.022376581 0.36304477 -0.54656366 0.25064864 -396.01377 0 1625900 -396.01377 -396.01377 0.0082585588 -0.062507683 0.011560475 0.075722885 -396.01377 0 1626000 -396.01377 -396.01377 0.00043377001 0.0035323021 0.010857112 -0.013088104 -396.01377 0 1626100 -396.01377 -396.01377 1.810708e-05 0.00017724318 3.5962907e-05 -0.00015888485 -396.01377 0 1626200 -396.01377 -396.01377 -2.6234247e-07 -8.3382288e-08 -2.779981e-07 -4.2564701e-07 -396.01377 0 1626300 -396.01377 -396.01377 3.0358552e-09 2.9586663e-09 -2.4462942e-10 6.3935286e-09 -396.01377 0 1626381 -396.01377 -396.01377 2.1106309e-10 -3.4867421e-10 -2.2470789e-10 1.2065714e-09 -396.01377 0 Loop time of 1.61257 on 1 procs for 1058 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 = -396.009713075 -396.013765171 -396.013765171 Force two-norm initial, final = 0.795643 1.68443e-12 Force max component initial, final = 0.723098 1.05467e-12 Final line search alpha, max atom move = 1 1.05467e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3678 | 1.3678 | 1.3678 | 0.0 | 84.82 Neigh | 0.018939 | 0.018939 | 0.018939 | 0.0 | 1.17 Comm | 0.045195 | 0.045195 | 0.045195 | 0.0 | 2.80 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.06 Other | | 0.1794 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626381 -396.16862 -396.16862 -134.28713 352.33925 76.140938 -831.34159 -396.16862 0 1626400 -396.1724 -396.1724 13.961834 53.710277 -25.796761 13.971987 -396.1724 0 1626500 -396.17282 -396.17282 -1.232056 0.075435283 -1.2813731 -2.4902302 -396.17282 0 1626600 -396.17282 -396.17282 -1.0426854 1.0256403 0.085937565 -4.239634 -396.17282 0 1626700 -396.17282 -396.17282 -0.8735927 -0.47058034 -1.6833351 -0.46686262 -396.17282 0 1626800 -396.17282 -396.17282 0.0031715665 0.039086771 0.019360456 -0.048932528 -396.17282 0 1626900 -396.17282 -396.17282 -2.3410382e-05 -7.613152e-05 2.362262e-05 -1.7722247e-05 -396.17282 0 1627000 -396.17282 -396.17282 1.4286303e-07 4.7784263e-07 5.4099225e-07 -5.902458e-07 -396.17282 0 1627079 -396.17282 -396.17282 7.5606661e-09 4.4663422e-09 -7.0175338e-09 2.523319e-08 -396.17282 0 Loop time of 0.928793 on 1 procs for 698 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 = -396.168623193 -396.172823171 -396.172823171 Force two-norm initial, final = 0.823116 2.58464e-11 Force max component initial, final = 0.726375 2.20526e-11 Final line search alpha, max atom move = 1 2.20526e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76304 | 0.76304 | 0.76304 | 0.0 | 82.15 Neigh | 0.055497 | 0.055497 | 0.055497 | 0.0 | 5.98 Comm | 0.036741 | 0.036741 | 0.036741 | 0.0 | 3.96 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.07 Other | | 0.0727 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627079 -396.32622 -396.32622 -149.62475 360.52581 85.923293 -895.32336 -396.32622 0 1627100 -396.33054 -396.33054 -76.573026 106.21135 140.15946 -476.08988 -396.33054 0 1627200 -396.33094 -396.33094 -0.43337944 -0.2948636 -11.769182 10.763907 -396.33094 0 1627300 -396.33094 -396.33094 0.0033897109 3.2590386 -4.7568246 1.5079551 -396.33094 0 1627400 -396.33094 -396.33094 2.3616821 1.660795 0.017391303 5.40686 -396.33094 0 1627500 -396.33094 -396.33094 -0.024281471 0.049272606 -0.17631328 0.054196265 -396.33094 0 1627600 -396.33094 -396.33094 0.0094907712 0.007448049 0.0083594767 0.012664788 -396.33094 0 1627700 -396.33094 -396.33094 0.00044330815 0.00063422959 0.0021763016 -0.0014806067 -396.33094 0 1627800 -396.33094 -396.33094 2.5413128e-05 1.8377073e-05 0.0011260372 -0.0010681749 -396.33094 0 1627900 -396.33094 -396.33094 3.8480116e-08 9.491186e-09 5.2130912e-08 5.3818251e-08 -396.33094 0 1627989 -396.33094 -396.33094 1.335729e-09 3.8703096e-09 -1.9100912e-09 2.0469685e-09 -396.33094 0 Loop time of 1.12316 on 1 procs for 910 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.326216596 -396.33094418 -396.33094418 Force two-norm initial, final = 0.878837 4.57308e-12 Force max component initial, final = 0.782145 3.37932e-12 Final line search alpha, max atom move = 1 3.37932e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92215 | 0.92215 | 0.92215 | 0.0 | 82.10 Neigh | 0.063512 | 0.063512 | 0.063512 | 0.0 | 5.65 Comm | 0.03944 | 0.03944 | 0.03944 | 0.0 | 3.51 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.08 Other | | 0.09698 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627989 -396.47784 -396.47784 -232.34168 253.87736 84.05718 -1034.9596 -396.47784 0 1628000 -396.4822 -396.4822 -105.17001 -27.456903 -111.28108 -176.77204 -396.4822 0 1628100 -396.48332 -396.48332 -4.1642121 -7.4852236 -3.0892576 -1.918155 -396.48332 0 1628200 -396.48334 -396.48334 -4.7876966 -2.8514285 -10.209972 -1.3016896 -396.48334 0 1628300 -396.48335 -396.48335 -0.41291479 -0.5151737 -1.823644 1.1000733 -396.48335 0 1628400 -396.48335 -396.48335 0.0014485703 0.0096067565 -0.0035163785 -0.0017446671 -396.48335 0 1628500 -396.48335 -396.48335 -0.00010763785 0.00021366158 0.00022967444 -0.00076624958 -396.48335 0 1628600 -396.48335 -396.48335 -1.3881369e-07 -4.059853e-07 9.0260565e-07 -9.1306141e-07 -396.48335 0 1628700 -396.48335 -396.48335 -1.7246615e-08 6.2403799e-10 -6.1826183e-08 9.462299e-09 -396.48335 0 1628739 -396.48335 -396.48335 1.3145928e-08 9.2247573e-09 1.4108316e-08 1.6104711e-08 -396.48335 0 Loop time of 1.17417 on 1 procs for 750 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.477837819 -396.483347944 -396.483347944 Force two-norm initial, final = 0.966246 2.28118e-11 Force max component initial, final = 0.903969 1.40707e-11 Final line search alpha, max atom move = 1 1.40707e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9553 | 0.9553 | 0.9553 | 0.0 | 81.36 Neigh | 0.07923 | 0.07923 | 0.07923 | 0.0 | 6.75 Comm | 0.024476 | 0.024476 | 0.024476 | 0.0 | 2.08 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.06 Other | | 0.1143 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628739 -396.61903 -396.61903 -268.89366 79.535802 112.41878 -998.63555 -396.61903 0 1628800 -396.62288 -396.62288 11.074802 -10.132279 13.393528 29.963155 -396.62288 0 1628900 -396.62307 -396.62307 -2.0865449 -4.4138202 -4.9084836 3.062669 -396.62307 0 1629000 -396.62307 -396.62307 -0.27858782 -0.25729948 -0.18043652 -0.39802746 -396.62307 0 1629100 -396.62307 -396.62307 0.012570955 -0.049165844 -0.044297695 0.1311764 -396.62307 0 1629200 -396.62307 -396.62307 8.8563547e-05 0.00035851366 -0.00013848399 4.5660968e-05 -396.62307 0 1629273 -396.62307 -396.62307 -1.2419017e-05 -3.6892583e-05 -4.6754355e-06 4.310969e-06 -396.62307 0 Loop time of 0.916819 on 1 procs for 534 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.619027712 -396.623072993 -396.623072993 Force two-norm initial, final = 0.906303 3.83366e-08 Force max component initial, final = 0.87204 3.22027e-08 Final line search alpha, max atom move = 1 3.22027e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80931 | 0.80931 | 0.80931 | 0.0 | 88.27 Neigh | 0.027303 | 0.027303 | 0.027303 | 0.0 | 2.98 Comm | 0.01718 | 0.01718 | 0.01718 | 0.0 | 1.87 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.06 Other | | 0.0624 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629273 -396.73771 -396.73771 -268.86848 -127.42074 151.20295 -830.38767 -396.73771 0 1629300 -396.7399 -396.7399 -18.628586 -11.922635 -20.178498 -23.784626 -396.7399 0 1629400 -396.74014 -396.74014 0.060488762 -1.2284971 1.2015206 0.20844279 -396.74014 0 1629500 -396.74014 -396.74014 -0.12903647 -0.13441172 -0.13218941 -0.12050829 -396.74014 0 1629600 -396.74014 -396.74014 -0.0016165494 -0.00075594872 0.00048525032 -0.0045789499 -396.74014 0 1629700 -396.74014 -396.74014 7.9388585e-08 -6.5155337e-07 -4.7783217e-06 5.6680408e-06 -396.74014 0 1629788 -396.74014 -396.74014 -6.2714611e-08 -2.5998751e-08 -1.000821e-07 -6.2062983e-08 -396.74014 0 Loop time of 0.669454 on 1 procs for 515 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.737707377 -396.740141633 -396.740141633 Force two-norm initial, final = 0.762795 1.07128e-10 Force max component initial, final = 0.724968 8.73455e-11 Final line search alpha, max atom move = 1 8.73455e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55101 | 0.55101 | 0.55101 | 0.0 | 82.31 Neigh | 0.034092 | 0.034092 | 0.034092 | 0.0 | 5.09 Comm | 0.017173 | 0.017173 | 0.017173 | 0.0 | 2.57 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.08 Other | | 0.06652 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 1629788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629788 -396.82877 -396.82877 -300.74352 -375.33696 157.49468 -684.38829 -396.82877 0 1629800 -396.8299 -396.8299 -39.621052 -62.561151 119.89535 -176.19736 -396.8299 0 1629900 -396.83036 -396.83036 10.5878 20.003817 -0.28829113 12.047875 -396.83036 0 1630000 -396.8304 -396.8304 -0.38148026 -1.096937 -0.464332 0.4168282 -396.8304 0 1630100 -396.8304 -396.8304 -0.069821816 -0.32529746 0.006038574 0.10979344 -396.8304 0 1630200 -396.8304 -396.8304 -0.0017973889 0.0013943757 0.0046637695 -0.011450312 -396.8304 0 1630300 -396.8304 -396.8304 6.5543899e-07 1.7719073e-05 1.8498976e-05 -3.4251731e-05 -396.8304 0 1630400 -396.8304 -396.8304 3.5611713e-06 1.1600788e-05 3.6686256e-06 -4.5858999e-06 -396.8304 0 1630500 -396.8304 -396.8304 1.4109029e-07 2.1924662e-07 6.6741103e-08 1.3728316e-07 -396.8304 0 1630513 -396.8304 -396.8304 6.1735297e-10 2.5252176e-09 1.3727145e-08 -1.4400304e-08 -396.8304 0 Loop time of 0.968282 on 1 procs for 725 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.828772411 -396.830404662 -396.830404662 Force two-norm initial, final = 0.706891 3.63321e-11 Force max component initial, final = 0.597385 1.25706e-11 Final line search alpha, max atom move = 1 1.25706e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79259 | 0.79259 | 0.79259 | 0.0 | 81.86 Neigh | 0.07581 | 0.07581 | 0.07581 | 0.0 | 7.83 Comm | 0.025899 | 0.025899 | 0.025899 | 0.0 | 2.67 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.08 Other | | 0.073 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 111 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630513 -396.89235 -396.89235 -252.27665 -526.87797 215.03765 -444.98964 -396.89235 0 1630600 -396.89304 -396.89304 4.915779 36.188548 1.2496909 -22.690901 -396.89304 0 1630700 -396.89306 -396.89306 -1.9165359 0.037142419 -0.79535256 -4.9913974 -396.89306 0 1630800 -396.89306 -396.89306 0.14273112 -0.56765728 -0.11768698 1.1135376 -396.89306 0 1630900 -396.89306 -396.89306 -0.20857293 -0.30413914 0.033466257 -0.3550459 -396.89306 0 1631000 -396.89306 -396.89306 0.00030896835 0.017846928 -0.0041217457 -0.012798277 -396.89306 0 1631100 -396.89306 -396.89306 -7.0449316e-05 -6.3351073e-05 -8.6055741e-05 -6.1941136e-05 -396.89306 0 1631200 -396.89306 -396.89306 3.9556294e-07 -7.6027622e-06 -8.2865488e-09 8.7977375e-06 -396.89306 0 1631300 -396.89306 -396.89306 -2.9410577e-10 2.0265622e-09 -4.0688177e-10 -2.5019977e-09 -396.89306 0 1631311 -396.89306 -396.89306 3.768746e-09 -9.100042e-09 7.6028072e-09 1.2803473e-08 -396.89306 0 Loop time of 0.846667 on 1 procs for 798 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.892352151 -396.893063879 -396.893063879 Force two-norm initial, final = 0.635092 1.55259e-11 Force max component initial, final = 0.459797 1.11733e-11 Final line search alpha, max atom move = 1 1.11733e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70552 | 0.70552 | 0.70552 | 0.0 | 83.33 Neigh | 0.03418 | 0.03418 | 0.03418 | 0.0 | 4.04 Comm | 0.02606 | 0.02606 | 0.02606 | 0.0 | 3.08 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.10 Other | | 0.07992 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631311 -396.92855 -396.92855 -150.4647 -556.18372 295.56298 -190.77337 -396.92855 0 1631400 -396.92878 -396.92878 0.1882919 -3.0622453 6.8411587 -3.2140378 -396.92878 0 1631500 -396.92878 -396.92878 0.4048788 -1.2414378 2.6875931 -0.23151893 -396.92878 0 1631600 -396.92879 -396.92879 0.11475368 -1.5667857 1.1973859 0.71366085 -396.92879 0 1631700 -396.92879 -396.92879 1.4865008 1.9869977 1.5356816 0.93682326 -396.92879 0 1631800 -396.92879 -396.92879 -0.1781835 0.14542617 -0.2670648 -0.41291187 -396.92879 0 1631900 -396.92879 -396.92879 -2.0338929e-05 0.00010575341 2.025036e-07 -0.0001669727 -396.92879 0 1631944 -396.92879 -396.92879 -0.00038717403 -0.00032453663 -0.00042401522 -0.00041297024 -396.92879 0 Loop time of 0.919775 on 1 procs for 633 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.928552255 -396.928787033 -396.928787033 Force two-norm initial, final = 0.574901 6.17543e-07 Force max component initial, final = 0.485284 3.6981e-07 Final line search alpha, max atom move = 1 3.6981e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80297 | 0.80297 | 0.80297 | 0.0 | 87.30 Neigh | 0.0077055 | 0.0077055 | 0.0077055 | 0.0 | 0.84 Comm | 0.018908 | 0.018908 | 0.018908 | 0.0 | 2.06 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.07 Other | | 0.0894 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1631944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631944 -396.93912 -396.93912 -40.026847 -485.02181 371.43955 -6.4982803 -396.93912 0 1632000 -396.93926 -396.93926 1.9461984 -2.0933742 6.6932065 1.2387629 -396.93926 0 1632100 -396.93926 -396.93926 -0.045283291 -0.040050195 0.027410449 -0.12321013 -396.93926 0 1632113 -396.93926 -396.93926 0.0031086318 -0.032182395 -0.027520727 0.069029018 -396.93926 0 Loop time of 0.199797 on 1 procs for 169 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 = -396.939121605 -396.939261298 -396.939261298 Force two-norm initial, final = 0.533116 7.19557e-05 Force max component initial, final = 0.423149 6.02208e-05 Final line search alpha, max atom move = 1 6.02208e-05 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16615 | 0.16615 | 0.16615 | 0.0 | 83.16 Neigh | 0.0093141 | 0.0093141 | 0.0093141 | 0.0 | 4.66 Comm | 0.0058792 | 0.0058792 | 0.0058792 | 0.0 | 2.94 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.03 Modify | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.09 Other | | 0.01821 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632113 -396.92505 -396.92505 51.168251 -371.04299 434.94923 89.598518 -396.92505 0 1632200 -396.92518 -396.92518 0.32454299 -0.87032973 2.6496671 -0.8057084 -396.92518 0 1632300 -396.92519 -396.92519 0.0027495807 -0.026493038 0.013197471 0.021544309 -396.92519 0 1632400 -396.92519 -396.92519 0.039580841 0.031265197 0.12532522 -0.037847889 -396.92519 0 1632500 -396.92519 -396.92519 0.15408649 0.17249495 0.10209355 0.18767099 -396.92519 0 1632600 -396.92519 -396.92519 1.5629308e-05 6.3618161e-05 0.00015179375 -0.00016852399 -396.92519 0 1632700 -396.92519 -396.92519 6.4888306e-07 6.0529332e-07 8.3353643e-07 5.0781941e-07 -396.92519 0 1632800 -396.92519 -396.92519 -3.2796175e-08 -5.1768055e-08 -2.3612716e-08 -2.3007754e-08 -396.92519 0 1632892 -396.92519 -396.92519 3.0311178e-09 3.9841871e-09 5.1071007e-09 2.065537e-12 -396.92519 0 Loop time of 1.32048 on 1 procs for 779 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.925054272 -396.925185159 -396.925185159 Force two-norm initial, final = 0.504984 6.75423e-12 Force max component initial, final = 0.379453 4.45421e-12 Final line search alpha, max atom move = 1 4.45421e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.18 | 1.18 | 1.18 | 0.0 | 89.36 Neigh | 0.0091014 | 0.0091014 | 0.0091014 | 0.0 | 0.69 Comm | 0.054638 | 0.054638 | 0.054638 | 0.0 | 4.14 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.06 Other | | 0.07573 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632892 -396.94682 -396.94682 -77.398459 -43.947975 -89.313676 -98.933726 -396.94682 0 1632900 -396.94683 -396.94683 5.1556466 5.1707395 5.1261946 5.1700056 -396.94683 0 1633000 -396.94684 -396.94684 -0.12301304 -0.83039081 -0.45736406 0.91871574 -396.94684 0 1633100 -396.94684 -396.94684 0.10006157 0.07540581 0.084262515 0.14051638 -396.94684 0 1633200 -396.94684 -396.94684 0.055441371 0.043905401 0.062302691 0.060116022 -396.94684 0 1633300 -396.94684 -396.94684 -0.0010040103 0.0026171049 0.00020808073 -0.0058372166 -396.94684 0 1633400 -396.94684 -396.94684 4.3560938e-08 2.5677276e-06 -1.8275817e-06 -6.0946304e-07 -396.94684 0 1633500 -396.94684 -396.94684 7.9191785e-08 8.0138858e-08 9.0768657e-08 6.666784e-08 -396.94684 0 1633536 -396.94684 -396.94684 1.4390147e-09 3.0729601e-09 3.2317431e-10 9.209097e-10 -396.94684 0 Loop time of 1.02162 on 1 procs for 644 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.946820453 -396.94683877 -396.94683877 Force two-norm initial, final = 0.122822 5.1671e-12 Force max component initial, final = 0.0863135 2.68081e-12 Final line search alpha, max atom move = 1 2.68081e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87991 | 0.87991 | 0.87991 | 0.0 | 86.13 Neigh | 0.004734 | 0.004734 | 0.004734 | 0.0 | 0.46 Comm | 0.017519 | 0.017519 | 0.017519 | 0.0 | 1.71 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.06 Other | | 0.1187 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633536 -396.91049 -396.91049 136.20956 -222.3746 495.31586 135.68742 -396.91049 0 1633600 -396.91062 -396.91062 -10.639607 -0.33610111 -21.15279 -10.429932 -396.91062 0 1633700 -396.91062 -396.91062 -0.0034303034 -0.049109905 0.069269711 -0.030450716 -396.91062 0 1633800 -396.91062 -396.91062 -0.0033099576 -0.00053320557 -0.0044633447 -0.0049333224 -396.91062 0 1633900 -396.91062 -396.91062 2.3964729e-06 2.3750427e-06 2.3483751e-06 2.4660011e-06 -396.91062 0 1634000 -396.91062 -396.91062 8.6587693e-10 -1.1420915e-09 1.7784884e-09 1.9612339e-09 -396.91062 0 1634046 -396.91062 -396.91062 -6.0114744e-09 -7.4135251e-09 -5.8898509e-09 -4.7310472e-09 -396.91062 0 Loop time of 0.608992 on 1 procs for 510 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 = -396.910494161 -396.910623521 -396.910623521 Force two-norm initial, final = 0.488453 1.0132e-11 Force max component initial, final = 0.432109 6.46972e-12 Final line search alpha, max atom move = 1 6.46972e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53582 | 0.53582 | 0.53582 | 0.0 | 87.99 Neigh | 0.0027819 | 0.0027819 | 0.0027819 | 0.0 | 0.46 Comm | 0.013791 | 0.013791 | 0.013791 | 0.0 | 2.26 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.08 Other | | 0.05602 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1634046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634046 -396.85555 -396.85555 261.39221 -60.486611 505.38329 339.27994 -396.85555 0 1634100 -396.85595 -396.85595 0.53863404 -11.850579 17.292242 -3.8257604 -396.85595 0 1634200 -396.85598 -396.85598 -0.04813377 0.82218265 -0.7626952 -0.20388876 -396.85598 0 1634300 -396.85598 -396.85598 -0.19695755 -0.080335333 -0.68938621 0.1788489 -396.85598 0 1634400 -396.85598 -396.85598 -0.00033635189 0.00014548548 -0.00065967279 -0.00049486836 -396.85598 0 1634500 -396.85598 -396.85598 4.6212963e-06 9.0947791e-07 7.804468e-06 5.149943e-06 -396.85598 0 1634600 -396.85598 -396.85598 2.0542167e-08 1.4884824e-08 2.0254052e-08 2.6487623e-08 -396.85598 0 1634653 -396.85598 -396.85598 1.6187752e-08 1.7982674e-08 2.4275161e-08 6.3054207e-09 -396.85598 0 Loop time of 1.18289 on 1 procs for 607 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.855547247 -396.855982744 -396.855982744 Force two-norm initial, final = 0.537017 2.77212e-11 Force max component initial, final = 0.440934 2.11783e-11 Final line search alpha, max atom move = 1 2.11783e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95808 | 0.95808 | 0.95808 | 0.0 | 80.99 Neigh | 0.07653 | 0.07653 | 0.07653 | 0.0 | 6.47 Comm | 0.049276 | 0.049276 | 0.049276 | 0.0 | 4.17 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.05 Other | | 0.09829 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 44 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 : 1634653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634653 -396.79451 -396.79451 373.62409 55.250838 462.69887 602.92258 -396.79451 0 1634700 -396.79607 -396.79607 -32.625382 -1.2820724 -58.745825 -37.848249 -396.79607 0 1634800 -396.79613 -396.79613 0.84308906 2.4442268 1.5314126 -1.4463722 -396.79613 0 1634900 -396.79613 -396.79613 1.0965399 1.3316184 0.6860734 1.2719279 -396.79613 0 1635000 -396.79613 -396.79613 0.085059295 0.020620599 0.25499994 -0.02044265 -396.79613 0 1635100 -396.79613 -396.79613 0.036064616 0.013450884 0.10136553 -0.0066225686 -396.79613 0 1635200 -396.79613 -396.79613 0.00024929995 -3.6209245e-05 0.00022920141 0.00055490768 -396.79613 0 1635300 -396.79613 -396.79613 1.0023389e-06 -1.7486116e-06 4.4021131e-06 3.5351499e-07 -396.79613 0 1635400 -396.79613 -396.79613 -9.6734099e-10 -5.032927e-08 5.6170173e-08 -8.7429267e-09 -396.79613 0 1635451 -396.79613 -396.79613 6.2083529e-08 4.4985446e-08 1.2677908e-07 1.4486056e-08 -396.79613 0 Loop time of 0.876167 on 1 procs for 798 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.794511017 -396.79612945 -396.79612945 Force two-norm initial, final = 0.677574 1.18411e-10 Force max component initial, final = 0.526134 1.10651e-10 Final line search alpha, max atom move = 1 1.10651e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75045 | 0.75045 | 0.75045 | 0.0 | 85.65 Neigh | 0.029307 | 0.029307 | 0.029307 | 0.0 | 3.34 Comm | 0.023692 | 0.023692 | 0.023692 | 0.0 | 2.70 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.09 Other | | 0.07177 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635451 -396.73965 -396.73965 252.62196 -169.18704 363.6215 563.43143 -396.73965 0 1635500 -396.74108 -396.74108 -14.1924 -34.371802 14.494274 -22.699672 -396.74108 0 1635600 -396.74113 -396.74113 1.0044054 2.3178757 1.3438929 -0.64855224 -396.74113 0 1635700 -396.74113 -396.74113 0.20249753 0.22707234 -0.065294166 0.44571442 -396.74113 0 1635800 -396.74113 -396.74113 -0.37922768 -0.88122605 -0.41523369 0.15877669 -396.74113 0 1635877 -396.74113 -396.74113 -0.11673933 0.063202083 -0.20693835 -0.20648173 -396.74113 0 Loop time of 0.417544 on 1 procs for 426 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 = -396.739645286 -396.74112674 -396.74112674 Force two-norm initial, final = 0.615998 0.000264362 Force max component initial, final = 0.491818 0.000180653 Final line search alpha, max atom move = 1 0.000180653 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34563 | 0.34563 | 0.34563 | 0.0 | 82.78 Neigh | 0.0221 | 0.0221 | 0.0221 | 0.0 | 5.29 Comm | 0.012849 | 0.012849 | 0.012849 | 0.0 | 3.08 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.11 Other | | 0.03641 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635877 -396.6914 -396.6914 91.31287 -389.91566 257.7933 406.06097 -396.6914 0 1635900 -396.6921 -396.6921 -41.362723 -6.8125699 -62.245654 -55.029946 -396.6921 0 1636000 -396.69219 -396.69219 -1.7570661 -1.9384064 -2.0046102 -1.3281816 -396.69219 0 1636100 -396.69219 -396.69219 -0.99810116 -1.2542006 0.6388505 -2.3789534 -396.69219 0 1636200 -396.69219 -396.69219 -1.606818 -1.5309005 -1.1390657 -2.150488 -396.69219 0 1636300 -396.69219 -396.69219 -0.31965004 -0.34374953 -0.27315797 -0.34204261 -396.69219 0 1636400 -396.69219 -396.69219 -0.00093322625 0.00027549593 -5.6672702e-05 -0.003018502 -396.69219 0 1636500 -396.69219 -396.69219 -0.00019665162 -0.00013629811 6.7056195e-05 -0.00052071295 -396.69219 0 1636555 -396.69219 -396.69219 0.00039871494 -3.8028333e-05 0.00077009211 0.00046408104 -396.69219 0 Loop time of 0.736867 on 1 procs for 678 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.691398864 -396.692188712 -396.692188712 Force two-norm initial, final = 0.546913 9.13075e-07 Force max component initial, final = 0.354526 6.72331e-07 Final line search alpha, max atom move = 1 6.72331e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63545 | 0.63545 | 0.63545 | 0.0 | 86.24 Neigh | 0.019767 | 0.019767 | 0.019767 | 0.0 | 2.68 Comm | 0.01974 | 0.01974 | 0.01974 | 0.0 | 2.68 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.09 Other | | 0.06113 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 1636555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636555 -396.65292 -396.65292 25.442224 -364.36215 162.12376 278.56507 -396.65292 0 1636600 -396.65328 -396.65328 10.176405 8.8054123 9.2276258 12.496176 -396.65328 0 1636700 -396.6533 -396.6533 2.19784 2.5705033 1.6519635 2.3710531 -396.6533 0 1636800 -396.6533 -396.6533 -0.86206813 -1.1064803 -0.46807438 -1.0116497 -396.6533 0 1636900 -396.6533 -396.6533 -0.11170832 -0.098505101 -0.17897824 -0.057641604 -396.6533 0 1637000 -396.6533 -396.6533 0.0009466588 -0.013874996 0.0039164204 0.012798552 -396.6533 0 1637100 -396.6533 -396.6533 0.00011642971 5.9170733e-05 0.00016302753 0.00012709086 -396.6533 0 1637200 -396.6533 -396.6533 4.8747433e-06 5.7068886e-06 5.786729e-06 3.1306122e-06 -396.6533 0 1637300 -396.6533 -396.6533 4.0457324e-08 1.1074589e-07 -3.925425e-08 4.988033e-08 -396.6533 0 1637400 -396.6533 -396.6533 1.0181881e-07 1.8117223e-07 1.0395304e-07 2.0331171e-08 -396.6533 0 1637418 -396.6533 -396.6533 5.2635092e-10 1.3521788e-09 -9.374783e-09 9.6016569e-09 -396.6533 0 Loop time of 0.886572 on 1 procs for 863 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.652919105 -396.653296423 -396.653296423 Force two-norm initial, final = 0.428095 1.60157e-11 Force max component initial, final = 0.318151 8.38276e-12 Final line search alpha, max atom move = 1 8.38276e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75632 | 0.75632 | 0.75632 | 0.0 | 85.31 Neigh | 0.017149 | 0.017149 | 0.017149 | 0.0 | 1.93 Comm | 0.024413 | 0.024413 | 0.024413 | 0.0 | 2.75 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.09 Other | | 0.08768 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1637418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637418 -396.6299 -396.6299 -2.3873149 -218.71985 62.776712 148.78119 -396.6299 0 1637500 -396.63001 -396.63001 -5.240736 -7.2143471 -7.6367182 -0.87114269 -396.63001 0 1637600 -396.63001 -396.63001 -1.8098917 -2.0192191 -2.4530208 -0.95743517 -396.63001 0 1637700 -396.63001 -396.63001 -1.9984826 -1.218935 -1.6850655 -3.0914473 -396.63001 0 1637800 -396.63001 -396.63001 0.25206612 -1.5323778 1.6989653 0.58961091 -396.63001 0 1637900 -396.63001 -396.63001 0.004453827 0.0087401724 -0.00037899938 0.005000308 -396.63001 0 1637943 -396.63001 -396.63001 0.015145772 0.013111629 0.015534299 0.016791386 -396.63001 0 Loop time of 0.516831 on 1 procs for 525 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.629903424 -396.6300109 -396.6300109 Force two-norm initial, final = 0.238832 2.36111e-05 Force max component initial, final = 0.190989 1.46612e-05 Final line search alpha, max atom move = 1 1.46612e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45143 | 0.45143 | 0.45143 | 0.0 | 87.35 Neigh | 0.0056162 | 0.0056162 | 0.0056162 | 0.0 | 1.09 Comm | 0.014241 | 0.014241 | 0.014241 | 0.0 | 2.76 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.09 Other | | 0.04498 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1637943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637943 -396.62582 -396.62582 -24.769465 -34.451708 -41.627138 1.7704508 -396.62582 0 1638000 -396.62583 -396.62583 2.3738779 1.920639 1.9651134 3.2358814 -396.62583 0 1638100 -396.62584 -396.62584 0.62772785 2.9743696 -1.9127924 0.82160636 -396.62584 0 1638200 -396.62584 -396.62584 0.17689479 0.67294995 0.080878526 -0.22314409 -396.62584 0 1638300 -396.62584 -396.62584 0.35883585 0.19073805 0.55877084 0.32699866 -396.62584 0 1638400 -396.62584 -396.62584 -0.019252208 -0.020473136 -0.020578031 -0.016705457 -396.62584 0 1638500 -396.62584 -396.62584 -1.5547662e-06 -2.8196563e-05 3.8151449e-05 -1.4619185e-05 -396.62584 0 1638600 -396.62584 -396.62584 -1.2687677e-06 1.250438e-05 -1.8449415e-05 2.1387318e-06 -396.62584 0 1638700 -396.62584 -396.62584 5.8401183e-07 5.9945537e-07 5.0569665e-07 6.4688348e-07 -396.62584 0 1638759 -396.62584 -396.62584 -5.8420052e-09 -5.2915508e-09 -8.2161636e-09 -4.0183011e-09 -396.62584 0 Loop time of 1.44724 on 1 procs for 816 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.625818734 -396.625836583 -396.625836583 Force two-norm initial, final = 0.048806 1.30651e-11 Force max component initial, final = 0.0363499 7.17453e-12 Final line search alpha, max atom move = 1 7.17453e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2273 | 1.2273 | 1.2273 | 0.0 | 84.80 Neigh | 0.012686 | 0.012686 | 0.012686 | 0.0 | 0.88 Comm | 0.042092 | 0.042092 | 0.042092 | 0.0 | 2.91 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.06 Other | | 0.1641 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1638759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638759 -396.6406 -396.6406 -55.400246 144.20348 -147.15167 -163.25255 -396.6406 0 1638800 -396.64076 -396.64076 -21.957243 -5.0160981 -32.701384 -28.154246 -396.64076 0 1638900 -396.64077 -396.64077 0.019960424 -0.44752281 0.52372928 -0.016325196 -396.64077 0 1639000 -396.64077 -396.64077 0.13746136 0.27564005 0.019346307 0.11739773 -396.64077 0 1639100 -396.64077 -396.64077 0.2504186 -0.082343025 0.083506702 0.75009211 -396.64077 0 1639200 -396.64077 -396.64077 -0.00047168945 -0.0062822581 -0.036226981 0.041094171 -396.64077 0 1639300 -396.64077 -396.64077 4.2412322e-05 -0.00018397118 0.0001089218 0.00020228634 -396.64077 0 1639400 -396.64077 -396.64077 5.0129561e-07 7.989294e-07 -1.7215969e-07 8.7711712e-07 -396.64077 0 1639500 -396.64077 -396.64077 2.6755214e-07 1.5445327e-07 4.0777478e-07 2.4042838e-07 -396.64077 0 1639600 -396.64077 -396.64077 5.8008503e-09 8.2068558e-09 1.0105306e-08 -9.0961045e-10 -396.64077 0 1639622 -396.64077 -396.64077 -1.589269e-09 8.9077045e-09 -7.6063097e-09 -6.0692018e-09 -396.64077 0 Loop time of 1.53666 on 1 procs for 863 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.640597632 -396.640768775 -396.640768775 Force two-norm initial, final = 0.232816 1.34707e-11 Force max component initial, final = 0.142554 7.777e-12 Final line search alpha, max atom move = 1 7.777e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2677 | 1.2677 | 1.2677 | 0.0 | 82.50 Neigh | 0.047273 | 0.047273 | 0.047273 | 0.0 | 3.08 Comm | 0.062347 | 0.062347 | 0.062347 | 0.0 | 4.06 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.08 Other | | 0.158 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1639622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639622 -396.67113 -396.67113 -110.98737 259.30992 -250.85427 -341.41775 -396.67113 0 1639700 -396.67171 -396.67171 -5.1267557 -8.6401378 2.3586456 -9.0987749 -396.67171 0 1639800 -396.67171 -396.67171 0.36215764 1.1364167 0.50228257 -0.55222632 -396.67171 0 1639900 -396.67171 -396.67171 0.29799969 -0.26432869 -0.08423802 1.2425658 -396.67171 0 1640000 -396.67171 -396.67171 0.52143827 0.94606699 0.58755792 0.030689897 -396.67171 0 1640100 -396.67171 -396.67171 -9.4684074e-05 -0.0029508303 -0.0026629062 0.0053296842 -396.67171 0 1640200 -396.67171 -396.67171 0.00037924161 8.0972387e-05 0.00042909885 0.00062765359 -396.67171 0 1640300 -396.67171 -396.67171 2.2749801e-05 3.3603805e-05 3.5461544e-05 -8.1594733e-07 -396.67171 0 1640400 -396.67171 -396.67171 -1.2471045e-08 -1.4996721e-07 -7.2965723e-08 1.8551979e-07 -396.67171 0 1640429 -396.67171 -396.67171 -8.26761e-09 -4.903313e-08 -7.8922062e-12 2.4238193e-08 -396.67171 0 Loop time of 1.55511 on 1 procs for 807 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 = -396.671131521 -396.671714067 -396.671714067 Force two-norm initial, final = 0.439438 6.65995e-11 Force max component initial, final = 0.298111 4.28004e-11 Final line search alpha, max atom move = 1 4.28004e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3664 | 1.3664 | 1.3664 | 0.0 | 87.86 Neigh | 0.03269 | 0.03269 | 0.03269 | 0.0 | 2.10 Comm | 0.059212 | 0.059212 | 0.059212 | 0.0 | 3.81 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.05 Other | | 0.09586 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1640429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640429 -396.7137 -396.7137 -232.03852 193.36139 -358.39985 -531.07711 -396.7137 0 1640500 -396.71492 -396.71492 3.6510435 18.096987 -16.584123 9.4402674 -396.71492 0 1640600 -396.71497 -396.71497 1.1455296 5.9469253 -1.9674584 -0.54287799 -396.71497 0 1640700 -396.71498 -396.71498 -2.1008966 -2.4172623 -2.711685 -1.1737424 -396.71498 0 1640800 -396.71498 -396.71498 0.18827569 0.015885819 0.28442846 0.26451279 -396.71498 0 1640860 -396.71498 -396.71498 -0.034232093 -0.031441353 0.010579645 -0.081834572 -396.71498 0 Loop time of 0.938757 on 1 procs for 431 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.713695393 -396.714979037 -396.714979037 Force two-norm initial, final = 0.594334 0.000138907 Force max component initial, final = 0.463659 7.14502e-05 Final line search alpha, max atom move = 1 7.14502e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75521 | 0.75521 | 0.75521 | 0.0 | 80.45 Neigh | 0.097458 | 0.097458 | 0.097458 | 0.0 | 10.38 Comm | 0.015717 | 0.015717 | 0.015717 | 0.0 | 1.67 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.04 Other | | 0.06989 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640860 -396.76723 -396.76723 -396.7788 -35.473755 -471.22561 -683.63703 -396.76723 0 1640900 -396.76899 -396.76899 64.702527 -33.493039 37.308443 190.29218 -396.76899 0 1641000 -396.76921 -396.76921 -0.56914311 -0.08975924 -1.6593994 0.041729367 -396.76921 0 1641100 -396.76921 -396.76921 -0.98937866 -1.1537255 -1.9308554 0.11644492 -396.76921 0 1641200 -396.76921 -396.76921 -0.87238582 -0.9926907 -0.17179774 -1.452669 -396.76921 0 1641300 -396.76921 -396.76921 -0.93614948 -0.78572422 -0.98171064 -1.0410136 -396.76921 0 1641400 -396.76921 -396.76921 0.0077683583 -0.090961397 0.13915815 -0.024891678 -396.76921 0 1641500 -396.76921 -396.76921 -0.0048306135 0.023740245 -0.075532338 0.037300253 -396.76921 0 1641600 -396.76921 -396.76921 0.0027702876 -0.0072188057 0.0082700896 0.007259579 -396.76921 0 1641700 -396.76921 -396.76921 4.8017141e-05 2.7914102e-05 7.6327315e-06 0.00010850459 -396.76921 0 1641800 -396.76921 -396.76921 5.7973927e-07 3.838253e-06 -1.8924025e-06 -2.066327e-07 -396.76921 0 1641900 -396.76921 -396.76921 1.3109743e-09 3.2163307e-09 -3.2197906e-09 3.9363826e-09 -396.76921 0 1641944 -396.76921 -396.76921 -3.230188e-09 1.7077286e-08 9.1816022e-09 -3.5949452e-08 -396.76921 0 Loop time of 1.60666 on 1 procs for 1084 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.767226557 -396.769210807 -396.769210807 Force two-norm initial, final = 0.739638 3.67569e-11 Force max component initial, final = 0.596726 3.13781e-11 Final line search alpha, max atom move = 1 3.13781e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3589 | 1.3589 | 1.3589 | 0.0 | 84.58 Neigh | 0.067348 | 0.067348 | 0.067348 | 0.0 | 4.19 Comm | 0.070332 | 0.070332 | 0.070332 | 0.0 | 4.38 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.02 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.07 Other | | 0.1088 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641944 -396.82598 -396.82598 -331.60366 43.327045 -548.86491 -489.27312 -396.82598 0 1642000 -396.8268 -396.8268 5.6761707 15.200399 -3.4090277 5.2371413 -396.8268 0 1642100 -396.82684 -396.82684 2.4245727 8.3118699 -3.2103465 2.1721948 -396.82684 0 1642200 -396.82686 -396.82686 -5.757924 -3.3630062 -5.5909292 -8.3198366 -396.82686 0 1642300 -396.82686 -396.82686 1.5333867 1.6589845 1.3774731 1.5637025 -396.82686 0 1642400 -396.82686 -396.82686 -0.18438469 -0.30646131 -0.14678687 -0.099905896 -396.82686 0 1642500 -396.82686 -396.82686 -0.00017860293 -8.832232e-05 -0.00048794639 4.0459932e-05 -396.82686 0 1642600 -396.82686 -396.82686 -2.147239e-05 -1.4249825e-05 -3.9670389e-05 -1.0496956e-05 -396.82686 0 1642700 -396.82686 -396.82686 -1.1831843e-08 5.8748636e-08 3.3592046e-08 -1.2783621e-07 -396.82686 0 1642800 -396.82686 -396.82686 2.5439833e-09 3.2680832e-09 1.4611534e-08 -1.0247667e-08 -396.82686 0 1642847 -396.82686 -396.82686 -2.4144425e-09 -3.168686e-09 -3.2822297e-09 -7.9241162e-10 -396.82686 0 Loop time of 1.61465 on 1 procs for 903 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.825979436 -396.826864504 -396.826864504 Force two-norm initial, final = 0.650074 4.43954e-12 Force max component initial, final = 0.478937 2.86411e-12 Final line search alpha, max atom move = 1 2.86411e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3418 | 1.3418 | 1.3418 | 0.0 | 83.10 Neigh | 0.078894 | 0.078894 | 0.078894 | 0.0 | 4.89 Comm | 0.056643 | 0.056643 | 0.056643 | 0.0 | 3.51 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.06 Other | | 0.1362 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642847 -396.87121 -396.87121 -160.08853 280.82325 -570.54718 -190.54165 -396.87121 0 1642900 -396.8714 -396.8714 0.56249388 3.4963844 -0.64540761 -1.1634952 -396.8714 0 1643000 -396.87141 -396.87141 -0.66302479 -2.3902277 1.1086649 -0.70751156 -396.87141 0 1643100 -396.87141 -396.87141 2.2484068 3.3879618 2.3823118 0.9749469 -396.87141 0 1643200 -396.87141 -396.87141 0.50047814 -2.6218602 4.7934817 -0.67018714 -396.87141 0 1643300 -396.87141 -396.87141 0.096822392 -0.3765687 0.69361847 -0.02658259 -396.87141 0 1643400 -396.87141 -396.87141 0.0067646144 -0.0099181832 0.029502232 0.00070979414 -396.87141 0 1643500 -396.87141 -396.87141 0.0035697014 0.0030304427 0.0012879215 0.0063907401 -396.87141 0 1643540 -396.87141 -396.87141 0.0007099048 0.00095461584 0.00024882257 0.00092627598 -396.87141 0 Loop time of 1.09116 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 = -396.87120538 -396.871408987 -396.871408987 Force two-norm initial, final = 0.579651 2.48402e-06 Force max component initial, final = 0.497743 8.32463e-07 Final line search alpha, max atom move = 1 8.32463e-07 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9163 | 0.9163 | 0.9163 | 0.0 | 83.97 Neigh | 0.0069346 | 0.0069346 | 0.0069346 | 0.0 | 0.64 Comm | 0.020648 | 0.020648 | 0.020648 | 0.0 | 1.89 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.07 Other | | 0.1464 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1643540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643540 -396.89295 -396.89295 -61.830581 428.02847 -546.44627 -67.073945 -396.89295 0 1643600 -396.89312 -396.89312 -2.1131341 -4.1976582 -1.8915683 -0.25017571 -396.89312 0 1643700 -396.89312 -396.89312 -0.097858489 -0.13145027 -0.7944182 0.63229301 -396.89312 0 1643800 -396.89312 -396.89312 0.58976832 0.97851548 0.013038581 0.77775089 -396.89312 0 1643900 -396.89312 -396.89312 0.068931243 -0.092041955 0.033862391 0.26497329 -396.89312 0 1644000 -396.89312 -396.89312 0.0075598362 0.006469818 0.0050619618 0.011147729 -396.89312 0 1644100 -396.89312 -396.89312 0.0030517998 0.0028785571 0.00041705407 0.0058597882 -396.89312 0 1644200 -396.89312 -396.89312 3.6117475e-05 -0.0016233033 0.002233994 -0.00050233827 -396.89312 0 1644300 -396.89312 -396.89312 1.3833165e-05 7.4020012e-06 1.6924998e-05 1.7172495e-05 -396.89312 0 1644400 -396.89312 -396.89312 -8.2904277e-08 -1.4331051e-07 8.3657625e-09 -1.1376809e-07 -396.89312 0 1644472 -396.89312 -396.89312 2.5179535e-09 2.2135481e-09 3.8868749e-09 1.4534375e-09 -396.89312 0 Loop time of 1.66151 on 1 procs for 932 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 = -396.892948467 -396.893123071 -396.893123071 Force two-norm initial, final = 0.608375 4.35394e-12 Force max component initial, final = 0.476667 3.39173e-12 Final line search alpha, max atom move = 1 3.39173e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4577 | 1.4577 | 1.4577 | 0.0 | 87.73 Neigh | 0.0021658 | 0.0021658 | 0.0021658 | 0.0 | 0.13 Comm | 0.029742 | 0.029742 | 0.029742 | 0.0 | 1.79 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.07 Other | | 0.1706 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1644472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644472 -396.88886 -396.88886 14.865963 536.54528 -493.96949 2.0221038 -396.88886 0 1644500 -396.88905 -396.88905 -4.9267144 -0.9423657 -7.9962534 -5.841524 -396.88905 0 1644600 -396.88905 -396.88905 0.93381423 -0.60716227 1.4821884 1.9264165 -396.88905 0 1644700 -396.88905 -396.88905 -0.098490093 0.19778868 -1.7180422 1.2247833 -396.88905 0 1644800 -396.88905 -396.88905 0.1989348 0.49634461 0.20345366 -0.10299387 -396.88905 0 1644900 -396.88905 -396.88905 0.023737927 0.010908845 0.037369069 0.022935867 -396.88905 0 1645000 -396.88905 -396.88905 -8.8021357e-07 -1.2280873e-05 -9.2301641e-06 1.8870397e-05 -396.88905 0 1645100 -396.88905 -396.88905 -3.1928078e-06 -5.6001794e-07 -2.1215995e-06 -6.8968061e-06 -396.88905 0 1645128 -396.88905 -396.88905 2.2415087e-08 4.8531965e-08 1.829778e-08 4.1551573e-10 -396.88905 0 Loop time of 1.52322 on 1 procs for 656 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.888861372 -396.889049762 -396.889049762 Force two-norm initial, final = 0.636192 9.68304e-11 Force max component initial, final = 0.46801 4.23158e-11 Final line search alpha, max atom move = 1 4.23158e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3735 | 1.3735 | 1.3735 | 0.0 | 90.17 Neigh | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.05 Comm | 0.021549 | 0.021549 | 0.021549 | 0.0 | 1.41 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.05 Other | | 0.1264 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645128 -396.85778 -396.85778 93.484756 604.70239 -430.68643 106.43831 -396.85778 0 1645200 -396.85799 -396.85799 2.9218419 1.3942458 3.1881981 4.1830819 -396.85799 0 1645300 -396.85799 -396.85799 1.4624408 1.6426631 0.97795053 1.7667086 -396.85799 0 1645400 -396.85799 -396.85799 1.7968217 2.8600604 0.86548266 1.6649221 -396.85799 0 1645500 -396.85799 -396.85799 1.9580526 1.2768907 2.6783971 1.9188699 -396.85799 0 1645600 -396.85799 -396.85799 -0.22242507 -0.42740349 -0.33879324 0.098921504 -396.85799 0 1645700 -396.85799 -396.85799 0.29978424 0.44319773 0.31209209 0.1440629 -396.85799 0 1645800 -396.85799 -396.85799 -0.011179691 -0.01713025 -0.021117414 0.0047085892 -396.85799 0 1645900 -396.85799 -396.85799 0.0012389631 -0.0014099269 0.0046558833 0.000470933 -396.85799 0 1646000 -396.85799 -396.85799 -1.025336e-06 -1.3696485e-06 -4.9459774e-07 -1.2117618e-06 -396.85799 0 1646100 -396.85799 -396.85799 7.2823341e-09 1.456543e-08 1.9725764e-09 5.3089963e-09 -396.85799 0 1646145 -396.85799 -396.85799 1.3554471e-09 -9.4580748e-11 1.5831332e-09 2.5777888e-09 -396.85799 0 Loop time of 1.65887 on 1 procs for 1017 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.857783142 -396.857994557 -396.857994557 Force two-norm initial, final = 0.654328 4.42218e-12 Force max component initial, final = 0.527467 2.24863e-12 Final line search alpha, max atom move = 1 2.24863e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4422 | 1.4422 | 1.4422 | 0.0 | 86.94 Neigh | 0.0028844 | 0.0028844 | 0.0028844 | 0.0 | 0.17 Comm | 0.053529 | 0.053529 | 0.053529 | 0.0 | 3.23 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.07 Other | | 0.1588 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1646145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646145 -396.79782 -396.79782 159.45569 585.93374 -367.13191 259.56525 -396.79782 0 1646200 -396.79813 -396.79813 16.547586 14.896398 27.209082 7.5372782 -396.79813 0 1646300 -396.79813 -396.79813 1.8310189 2.1215033 1.3877752 1.9837783 -396.79813 0 1646400 -396.79814 -396.79814 1.8544183 2.1831423 1.1569491 2.2231636 -396.79814 0 1646500 -396.79814 -396.79814 0.038386176 0.15022821 0.088161673 -0.12323136 -396.79814 0 1646600 -396.79814 -396.79814 -0.19630785 -0.3592006 -0.070892099 -0.15883087 -396.79814 0 1646700 -396.79814 -396.79814 -0.0050385815 -0.012475882 0.0010361509 -0.003676013 -396.79814 0 1646800 -396.79814 -396.79814 -0.00029185034 0.00018998629 -0.0011631976 9.7660319e-05 -396.79814 0 1646900 -396.79814 -396.79814 5.985437e-06 -1.6450394e-06 -1.7962658e-06 2.1397616e-05 -396.79814 0 1647000 -396.79814 -396.79814 3.9030219e-09 2.8690647e-09 8.4862688e-09 3.5373218e-10 -396.79814 0 1647015 -396.79814 -396.79814 3.4341104e-09 1.0416358e-08 3.8190146e-11 -1.5221682e-10 -396.79814 0 Loop time of 1.68321 on 1 procs for 870 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.797822401 -396.798135609 -396.798135609 Force two-norm initial, final = 0.645394 9.46845e-12 Force max component initial, final = 0.511128 9.08403e-12 Final line search alpha, max atom move = 1 9.08403e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3899 | 1.3899 | 1.3899 | 0.0 | 82.57 Neigh | 0.05802 | 0.05802 | 0.05802 | 0.0 | 3.45 Comm | 0.051736 | 0.051736 | 0.051736 | 0.0 | 3.07 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.06 Other | | 0.1824 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1647015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647015 -396.70751 -396.70751 202.06092 464.7484 -302.23839 443.67275 -396.70751 0 1647100 -396.70824 -396.70824 6.5983711 7.7102821 -0.072195087 12.157026 -396.70824 0 1647200 -396.70825 -396.70825 0.70064346 1.0866158 -0.68708159 1.7023961 -396.70825 0 1647300 -396.70825 -396.70825 0.0046527078 -0.010229716 -0.015143382 0.039331221 -396.70825 0 1647400 -396.70825 -396.70825 0.00013494462 0.00013014249 0.00014378264 0.00013090873 -396.70825 0 1647500 -396.70825 -396.70825 6.4016943e-08 6.1034418e-08 7.4082811e-08 5.69336e-08 -396.70825 0 1647600 -396.70825 -396.70825 7.0070391e-09 -5.4642521e-09 3.5622998e-08 -9.1376285e-09 -396.70825 0 1647618 -396.70825 -396.70825 -1.5063004e-09 -1.1984995e-10 -1.454424e-09 -2.9446272e-09 -396.70825 0 Loop time of 1.05415 on 1 procs for 603 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 = -396.707510268 -396.708246839 -396.708246839 Force two-norm initial, final = 0.625657 4.14399e-12 Force max component initial, final = 0.405459 2.56888e-12 Final line search alpha, max atom move = 1 2.56888e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90632 | 0.90632 | 0.90632 | 0.0 | 85.98 Neigh | 0.043072 | 0.043072 | 0.043072 | 0.0 | 4.09 Comm | 0.037832 | 0.037832 | 0.037832 | 0.0 | 3.59 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.07 Other | | 0.06612 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647618 -396.58878 -396.58878 216.19356 248.68433 -240.52509 640.42144 -396.58878 0 1647700 -396.59056 -396.59056 -0.76962786 -6.6590457 -1.2080603 5.5582224 -396.59056 0 1647800 -396.59057 -396.59057 -2.5737547 -5.366574 0.22983007 -2.5845203 -396.59057 0 1647900 -396.59057 -396.59057 -2.0520607 -2.4105811 -0.14817723 -3.5974237 -396.59057 0 1648000 -396.59057 -396.59057 -0.00541217 0.11247451 -0.19966645 0.070955432 -396.59057 0 1648100 -396.59057 -396.59057 -0.0018118609 0.016152781 -0.025863096 0.0042747322 -396.59057 0 1648200 -396.59057 -396.59057 -4.7737498e-06 -1.3711712e-05 8.6102838e-06 -9.2198218e-06 -396.59057 0 1648300 -396.59057 -396.59057 -5.7993089e-06 -5.7042038e-06 -5.3683523e-06 -6.3253708e-06 -396.59057 0 1648400 -396.59057 -396.59057 -4.7132486e-10 -1.8002131e-09 1.1148024e-09 -7.2856389e-10 -396.59057 0 1648437 -396.59057 -396.59057 -6.0597273e-10 -6.4997226e-10 -6.4372645e-10 -5.2421948e-10 -396.59057 0 Loop time of 1.82649 on 1 procs for 819 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.588779486 -396.59056872 -396.59056872 Force two-norm initial, final = 0.652203 2.75719e-12 Force max component initial, final = 0.558802 6.63646e-13 Final line search alpha, max atom move = 1 6.63646e-13 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5687 | 1.5687 | 1.5687 | 0.0 | 85.89 Neigh | 0.015275 | 0.015275 | 0.015275 | 0.0 | 0.84 Comm | 0.13036 | 0.13036 | 0.13036 | 0.0 | 7.14 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.05 Other | | 0.111 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 1648437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648437 -396.44804 -396.44804 195.73391 -18.419564 -195.26793 800.88924 -396.44804 0 1648500 -396.45142 -396.45142 -21.824266 -37.79262 -17.87568 -9.8044985 -396.45142 0 1648600 -396.4515 -396.4515 -0.5919614 -3.5595528 -0.94036394 2.7240325 -396.4515 0 1648700 -396.4515 -396.4515 -0.7192225 -1.644988 -0.13402442 -0.37865505 -396.4515 0 1648800 -396.4515 -396.4515 0.032859656 0.055146013 0.22945108 -0.18601813 -396.4515 0 1648900 -396.4515 -396.4515 -0.00021420472 -0.00018940177 -0.00024734064 -0.00020587176 -396.4515 0 1649000 -396.4515 -396.4515 7.1490632e-07 -2.0727091e-05 1.369489e-05 9.1769202e-06 -396.4515 0 1649100 -396.4515 -396.4515 -4.1831274e-08 -6.7485209e-08 -1.8056216e-08 -3.9952396e-08 -396.4515 0 1649200 -396.4515 -396.4515 -2.7102108e-08 -3.5513739e-08 -2.8397783e-08 -1.7394802e-08 -396.4515 0 1649206 -396.4515 -396.4515 -4.238661e-09 -6.2108749e-09 -8.363109e-09 1.8580009e-09 -396.4515 0 Loop time of 1.91326 on 1 procs for 769 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 = -396.448038417 -396.451502431 -396.451502431 Force two-norm initial, final = 0.746988 1.66593e-11 Force max component initial, final = 0.69895 7.30111e-12 Final line search alpha, max atom move = 1 7.30111e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4896 | 1.4896 | 1.4896 | 0.0 | 77.86 Neigh | 0.11532 | 0.11532 | 0.11532 | 0.0 | 6.03 Comm | 0.058309 | 0.058309 | 0.058309 | 0.0 | 3.05 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.016983 | 0.016983 | 0.016983 | 0.0 | 0.89 Other | | 0.2329 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 99 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649206 -396.29569 -396.29569 188.63196 -226.17161 -137.39485 929.46235 -396.29569 0 1649300 -396.3013 -396.3013 -2.1895022 -33.886235 14.362834 12.954894 -396.3013 0 1649400 -396.30132 -396.30132 -2.3477339 0.091199393 -2.3695186 -4.7648824 -396.30132 0 1649500 -396.30132 -396.30132 -1.6774768 0.34265764 -1.5433827 -3.8317053 -396.30132 0 1649600 -396.30132 -396.30132 0.60933135 -0.16539899 1.6708126 0.32258041 -396.30132 0 1649700 -396.30132 -396.30132 0.26519403 0.71867683 0.029907369 0.046997888 -396.30132 0 1649800 -396.30132 -396.30132 0.13444544 0.14105462 0.16379981 0.098481888 -396.30132 0 1649900 -396.30132 -396.30132 0.18847185 0.10821392 0.27042871 0.18677292 -396.30132 0 1650000 -396.30132 -396.30132 0.00022656166 -0.012610325 -0.0051953613 0.018485371 -396.30132 0 1650100 -396.30132 -396.30132 1.0357354e-06 -5.2588673e-06 1.6525417e-05 -8.1593435e-06 -396.30132 0 1650200 -396.30132 -396.30132 -1.8768603e-07 1.368903e-06 -2.921676e-06 9.8971487e-07 -396.30132 0 1650247 -396.30132 -396.30132 -2.9694814e-09 -2.8358711e-08 -3.5853845e-08 5.5304111e-08 -396.30132 0 Loop time of 1.80179 on 1 procs for 1041 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.295689642 -396.301324176 -396.301324176 Force two-norm initial, final = 0.878809 1.61426e-10 Force max component initial, final = 0.811354 4.82635e-11 Final line search alpha, max atom move = 1 4.82635e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5337 | 1.5337 | 1.5337 | 0.0 | 85.12 Neigh | 0.057524 | 0.057524 | 0.057524 | 0.0 | 3.19 Comm | 0.064538 | 0.064538 | 0.064538 | 0.0 | 3.58 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.001308 | 0.001308 | 0.001308 | 0.0 | 0.07 Other | | 0.1445 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650247 -396.14263 -396.14263 156.17389 -338.84859 -87.069122 894.4394 -396.14263 0 1650300 -396.14817 -396.14817 27.093869 61.091915 68.853419 -48.663727 -396.14817 0 1650400 -396.14837 -396.14837 -7.2604305 -12.183794 -7.6496582 -1.9478388 -396.14837 0 1650500 -396.14838 -396.14838 1.4298597 -0.48529325 1.6695528 3.1053196 -396.14838 0 1650600 -396.14838 -396.14838 0.44302208 -2.0814075 0.15344893 3.2570248 -396.14838 0 1650700 -396.14838 -396.14838 0.16216097 -0.20176174 0.099929933 0.58831473 -396.14838 0 1650800 -396.14838 -396.14838 0.042041137 0.082020961 -0.071505286 0.11560774 -396.14838 0 1650900 -396.14838 -396.14838 0.0099044659 0.0066037275 0.027110826 -0.0040011562 -396.14838 0 1651000 -396.14838 -396.14838 -0.0097968062 -0.005263351 -0.014263278 -0.0098637895 -396.14838 0 1651100 -396.14838 -396.14838 -3.7620341e-06 -3.8396941e-06 -4.0558154e-06 -3.3905927e-06 -396.14838 0 1651183 -396.14838 -396.14838 2.9190086e-09 4.1658238e-09 -5.6032558e-09 1.0194458e-08 -396.14838 0 Loop time of 1.6794 on 1 procs for 936 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.1426266 -396.14837627 -396.14837627 Force two-norm initial, final = 0.874627 2.06085e-11 Force max component initial, final = 0.781032 8.89961e-12 Final line search alpha, max atom move = 1 8.89961e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4013 | 1.4013 | 1.4013 | 0.0 | 83.44 Neigh | 0.033739 | 0.033739 | 0.033739 | 0.0 | 2.01 Comm | 0.094511 | 0.094511 | 0.094511 | 0.0 | 5.63 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.06 Other | | 0.1486 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 59 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 : 1651183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651183 -395.9927 -395.9927 136.03889 -349.42451 -46.031462 803.57264 -395.9927 0 1651200 -395.997 -395.997 63.235586 75.38351 105.4294 8.8938521 -395.997 0 1651300 -395.9978 -395.9978 0.63959776 1.2659415 -0.36500254 1.0178543 -395.9978 0 1651400 -395.99781 -395.99781 0.57975891 0.080202394 0.90601208 0.75306225 -395.99781 0 1651500 -395.99781 -395.99781 0.12308007 -0.022277408 -0.19155478 0.58307239 -395.99781 0 1651600 -395.99781 -395.99781 0.120292 -0.45140733 1.0259494 -0.21366604 -395.99781 0 1651700 -395.99781 -395.99781 0.022654885 -0.0081322148 0.065268102 0.010828768 -395.99781 0 1651789 -395.99781 -395.99781 -0.0003821414 0.00059523613 -0.0023275372 0.00058587682 -395.99781 0 Loop time of 1.24478 on 1 procs for 606 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.992702221 -395.997807799 -395.997807799 Force two-norm initial, final = 0.801712 2.43058e-06 Force max component initial, final = 0.701914 2.03348e-06 Final line search alpha, max atom move = 1 2.03348e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0226 | 1.0226 | 1.0226 | 0.0 | 82.15 Neigh | 0.04548 | 0.04548 | 0.04548 | 0.0 | 3.65 Comm | 0.065872 | 0.065872 | 0.065872 | 0.0 | 5.29 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.05 Other | | 0.1101 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 63 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 : 1651789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651789 -395.85047 -395.85047 119.00315 -315.74103 -37.592539 710.34302 -395.85047 0 1651800 -395.85391 -395.85391 60.672932 103.25188 73.435935 5.3309813 -395.85391 0 1651900 -395.85478 -395.85478 -27.601498 -39.870157 -37.267039 -5.6672965 -395.85478 0 1652000 -395.8548 -395.8548 -0.88011933 -0.8705848 0.60647228 -2.3762455 -395.8548 0 1652100 -395.8548 -395.8548 -0.074950765 -0.19881407 0.21786021 -0.24389844 -395.8548 0 1652200 -395.8548 -395.8548 0.00040936847 0.00069481049 0.00053821335 -4.918438e-06 -395.8548 0 1652300 -395.8548 -395.8548 -2.4362276e-08 -1.4496069e-09 -2.1731024e-07 1.4567302e-07 -395.8548 0 1652329 -395.8548 -395.8548 -1.6374215e-09 -3.9195523e-09 -1.5671576e-09 5.7444549e-10 -395.8548 0 Loop time of 0.826879 on 1 procs for 540 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.850468521 -395.854795954 -395.854795954 Force two-norm initial, final = 0.713672 7.72608e-12 Force max component initial, final = 0.620677 3.42679e-12 Final line search alpha, max atom move = 1 3.42679e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67746 | 0.67746 | 0.67746 | 0.0 | 81.93 Neigh | 0.043181 | 0.043181 | 0.043181 | 0.0 | 5.22 Comm | 0.017171 | 0.017171 | 0.017171 | 0.0 | 2.08 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.06 Other | | 0.08844 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 95 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652329 -395.72092 -395.72092 103.56124 -273.66285 -46.782228 631.12879 -395.72092 0 1652400 -395.72443 -395.72443 -16.174826 -8.9669639 -26.198159 -13.359354 -395.72443 0 1652500 -395.72449 -395.72449 -2.0467011 -1.6638727 -6.2080128 1.7317822 -395.72449 0 1652600 -395.72449 -395.72449 -2.4936257 0.087437543 -1.9903022 -5.5780126 -395.72449 0 1652700 -395.72449 -395.72449 -0.148306 -0.78059843 0.38892777 -0.053247351 -395.72449 0 1652800 -395.72449 -395.72449 -0.37242183 0.43994194 -0.97428048 -0.58292695 -395.72449 0 1652900 -395.72449 -395.72449 -0.19239862 -0.27080444 -0.33240743 0.02601602 -395.72449 0 1653000 -395.72449 -395.72449 -0.0042535331 0.0075788437 -0.0013212411 -0.019018202 -395.72449 0 1653057 -395.72449 -395.72449 0.0010634322 0.002864663 0.0017883145 -0.001462681 -395.72449 0 Loop time of 1.16046 on 1 procs for 728 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.720921025 -395.724494329 -395.724494329 Force two-norm initial, final = 0.632977 3.99891e-06 Force max component initial, final = 0.551632 2.50513e-06 Final line search alpha, max atom move = 1 2.50513e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98264 | 0.98264 | 0.98264 | 0.0 | 84.68 Neigh | 0.037788 | 0.037788 | 0.037788 | 0.0 | 3.26 Comm | 0.039476 | 0.039476 | 0.039476 | 0.0 | 3.40 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.07 Other | | 0.09957 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653057 -395.60896 -395.60896 82.491451 -247.85383 -68.303065 563.63125 -395.60896 0 1653100 -395.61164 -395.61164 23.244065 8.2531037 37.086134 24.392957 -395.61164 0 1653200 -395.61178 -395.61178 2.9321662 5.440552 -2.9087971 6.2647437 -395.61178 0 1653300 -395.61178 -395.61178 1.0316978 0.86514855 2.0314891 0.19845571 -395.61178 0 1653400 -395.61178 -395.61178 0.52288381 -0.20225543 1.1935115 0.57739541 -395.61178 0 1653500 -395.61178 -395.61178 0.012020339 0.015738966 0.025662154 -0.005340104 -395.61178 0 1653600 -395.61178 -395.61178 6.3703226e-06 -4.2249002e-05 7.6886503e-05 -1.5526533e-05 -395.61178 0 1653700 -395.61178 -395.61178 1.6338351e-08 7.6297932e-07 -5.1171302e-07 -2.0225124e-07 -395.61178 0 1653784 -395.61178 -395.61178 1.0269098e-09 3.4037278e-10 1.5427289e-09 1.1976276e-09 -395.61178 0 Loop time of 1.07867 on 1 procs for 727 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 = -395.608958979 -395.611779294 -395.611779294 Force two-norm initial, final = 0.566369 4.61416e-12 Force max component initial, final = 0.492785 1.34914e-12 Final line search alpha, max atom move = 1 1.34914e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89952 | 0.89952 | 0.89952 | 0.0 | 83.39 Neigh | 0.066504 | 0.066504 | 0.066504 | 0.0 | 6.17 Comm | 0.023077 | 0.023077 | 0.023077 | 0.0 | 2.14 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.07 Other | | 0.08861 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653784 -395.51833 -395.51833 35.296091 -273.77711 -104.02512 483.69051 -395.51833 0 1653800 -395.51982 -395.51982 6.8313414 28.540428 97.54268 -105.58908 -395.51982 0 1653900 -395.52027 -395.52027 2.2360872 2.0422534 4.6884954 -0.022487235 -395.52027 0 1654000 -395.52027 -395.52027 -0.046017643 -0.066721683 -0.041737555 -0.029593692 -395.52027 0 1654100 -395.52027 -395.52027 -8.4614849e-05 0.0028199595 -0.0088944091 0.005820605 -395.52027 0 1654139 -395.52027 -395.52027 0.00012213578 0.00011989747 0.00012408781 0.00012242206 -395.52027 0 Loop time of 0.530364 on 1 procs for 355 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 = -395.518332011 -395.520274331 -395.520274331 Force two-norm initial, final = 0.511196 3.63324e-07 Force max component initial, final = 0.423014 1.08545e-07 Final line search alpha, max atom move = 1 1.08545e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45102 | 0.45102 | 0.45102 | 0.0 | 85.04 Neigh | 0.028951 | 0.028951 | 0.028951 | 0.0 | 5.46 Comm | 0.013073 | 0.013073 | 0.013073 | 0.0 | 2.46 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.07 Other | | 0.03685 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 57 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 : 1654139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654139 -395.44993 -395.44993 -56.808319 -397.45098 -133.47846 360.50449 -395.44993 0 1654200 -395.45085 -395.45085 31.984186 20.260401 31.724078 43.96808 -395.45085 0 1654300 -395.4509 -395.4509 1.3750861 -0.8850756 -1.5394716 6.5498054 -395.4509 0 1654400 -395.4509 -395.4509 0.22329219 0.19733171 0.10803011 0.36451476 -395.4509 0 1654500 -395.4509 -395.4509 0.13404205 0.14625925 0.18622272 0.069644185 -395.4509 0 1654600 -395.4509 -395.4509 -0.014463832 -0.075965711 0.0040883499 0.028485864 -395.4509 0 1654700 -395.4509 -395.4509 -0.00099814342 -0.0023322835 0.001724977 -0.0023871238 -395.4509 0 1654800 -395.4509 -395.4509 -0.0027493566 0.0023244051 -0.010972651 0.00040017616 -395.4509 0 1654900 -395.4509 -395.4509 1.5580921e-09 -2.6084388e-07 -1.9020212e-07 4.5572027e-07 -395.4509 0 1654990 -395.4509 -395.4509 9.8677528e-09 1.0697462e-08 1.1542709e-08 7.3630874e-09 -395.4509 0 Loop time of 1.24777 on 1 procs for 851 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.449926421 -395.450903319 -395.450903319 Force two-norm initial, final = 0.490894 1.7855e-11 Force max component initial, final = 0.347673 1.00981e-11 Final line search alpha, max atom move = 1 1.00981e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0487 | 1.0487 | 1.0487 | 0.0 | 84.04 Neigh | 0.038562 | 0.038562 | 0.038562 | 0.0 | 3.09 Comm | 0.02794 | 0.02794 | 0.02794 | 0.0 | 2.24 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.08 Other | | 0.1314 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654990 -395.40219 -395.40219 -121.93181 -470.63423 -123.05063 227.88944 -395.40219 0 1655000 -395.40241 -395.40241 -15.450116 20.057054 -5.8439594 -60.563444 -395.40241 0 1655100 -395.40254 -395.40254 -1.0609191 -2.6309308 -2.1004748 1.5486484 -395.40254 0 1655200 -395.40255 -395.40255 -1.8558787 -1.0069291 -4.523187 -0.037519945 -395.40255 0 1655300 -395.40255 -395.40255 0.024739608 0.0071156474 -0.045351637 0.11245481 -395.40255 0 1655308 -395.40255 -395.40255 0.003489459 -0.0085566099 0.0020529956 0.016971991 -395.40255 0 Loop time of 0.362475 on 1 procs for 318 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 = -395.402190646 -395.402551752 -395.402551752 Force two-norm initial, final = 0.471887 3.6915e-05 Force max component initial, final = 0.411736 1.48445e-05 Final line search alpha, max atom move = 1 1.48445e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29732 | 0.29732 | 0.29732 | 0.0 | 82.02 Neigh | 0.021614 | 0.021614 | 0.021614 | 0.0 | 5.96 Comm | 0.010931 | 0.010931 | 0.010931 | 0.0 | 3.02 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.11 Other | | 0.03213 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655308 -395.37568 -395.37568 -89.461509 -316.18738 -78.075874 125.87873 -395.37568 0 1655400 -395.37578 -395.37578 17.330855 17.256492 21.400599 13.335475 -395.37578 0 1655500 -395.37579 -395.37579 -1.7430993 -2.2194841 -2.8971481 -0.11266563 -395.37579 0 1655600 -395.37579 -395.37579 0.025903363 -0.43738196 0.17965443 0.33543762 -395.37579 0 1655700 -395.37579 -395.37579 -0.073764463 -0.19607776 0.035454018 -0.06066965 -395.37579 0 1655800 -395.37579 -395.37579 -0.00028525403 0.00027552713 -0.00038767346 -0.00074361578 -395.37579 0 1655900 -395.37579 -395.37579 -7.0432078e-06 -3.0611984e-06 -1.4873975e-05 -3.1944499e-06 -395.37579 0 1656000 -395.37579 -395.37579 -1.2656885e-08 -3.831893e-08 1.3343193e-08 -1.2994917e-08 -395.37579 0 1656026 -395.37579 -395.37579 -7.8455263e-09 -3.095334e-09 -9.4276697e-09 -1.1013575e-08 -395.37579 0 Loop time of 1.0007 on 1 procs for 718 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 = -395.375678797 -395.375786396 -395.375786396 Force two-norm initial, final = 0.306097 1.72049e-11 Force max component initial, final = 0.276619 9.63381e-12 Final line search alpha, max atom move = 1 9.63381e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86463 | 0.86463 | 0.86463 | 0.0 | 86.40 Neigh | 0.02257 | 0.02257 | 0.02257 | 0.0 | 2.26 Comm | 0.023256 | 0.023256 | 0.023256 | 0.0 | 2.32 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.08 Other | | 0.08928 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1656026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656026 -395.37209 -395.37209 -10.363905 -41.281257 -13.160134 23.349676 -395.37209 0 1656100 -395.3721 -395.3721 -2.5386657 -4.4897874 -1.9900005 -1.1362094 -395.3721 0 1656200 -395.3721 -395.3721 -0.38882608 0.73831674 -1.556446 -0.34834898 -395.3721 0 1656300 -395.3721 -395.3721 -0.42633565 -0.86427809 0.3222928 -0.73702167 -395.3721 0 1656400 -395.3721 -395.3721 -0.023822428 -0.17387311 -0.0048654649 0.10727129 -395.3721 0 1656500 -395.3721 -395.3721 -0.0037539436 -0.011056235 0.028709587 -0.028915183 -395.3721 0 1656600 -395.3721 -395.3721 -0.039761623 -0.055075188 -0.035078674 -0.029131008 -395.3721 0 1656700 -395.3721 -395.3721 -0.0027448382 -0.00017374953 -0.017550825 0.0094900605 -395.3721 0 1656800 -395.3721 -395.3721 2.9718605e-07 4.3257357e-07 2.4881909e-08 4.3410268e-07 -395.3721 0 1656900 -395.3721 -395.3721 -6.3543438e-08 -8.4235538e-08 -4.337325e-09 -1.0205745e-07 -395.3721 0 1656964 -395.3721 -395.3721 4.6187296e-10 1.4298549e-09 2.7186658e-09 -2.7629018e-09 -395.3721 0 Loop time of 1.83396 on 1 procs for 938 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.372088093 -395.372101493 -395.372101493 Force two-norm initial, final = 0.0435984 4.6287e-12 Force max component initial, final = 0.0361146 2.41705e-12 Final line search alpha, max atom move = 1 2.41705e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5674 | 1.5674 | 1.5674 | 0.0 | 85.47 Neigh | 0.019081 | 0.019081 | 0.019081 | 0.0 | 1.04 Comm | 0.069876 | 0.069876 | 0.069876 | 0.0 | 3.81 Output | 0.016808 | 0.016808 | 0.016808 | 0.0 | 0.92 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.05 Other | | 0.1599 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 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 : 1656964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656964 -395.39196 -395.39196 67.177227 243.54877 54.889589 -96.906678 -395.39196 0 1657000 -395.39202 -395.39202 0.74454771 0.5599937 -3.339761 5.0134104 -395.39202 0 1657100 -395.39203 -395.39203 1.0407321 -0.080953917 2.1649739 1.0381764 -395.39203 0 1657200 -395.39203 -395.39203 0.18645485 0.080400502 0.39284242 0.086121626 -395.39203 0 1657300 -395.39203 -395.39203 0.15943319 0.47504605 -0.044375631 0.04762915 -395.39203 0 1657400 -395.39203 -395.39203 -0.10443391 -0.1895665 -0.07856575 -0.045169471 -395.39203 0 1657500 -395.39203 -395.39203 -0.0065002134 0.0028326017 -0.011629102 -0.01070414 -395.39203 0 1657600 -395.39203 -395.39203 -0.0017695954 0.00026971311 -0.0017496749 -0.0038288243 -395.39203 0 1657700 -395.39203 -395.39203 -3.1657276e-06 -0.00013492272 -0.00010451978 0.00022994532 -395.39203 0 1657739 -395.39203 -395.39203 1.3146827e-06 2.3717314e-06 2.27826e-06 -7.0594343e-07 -395.39203 0 Loop time of 1.10271 on 1 procs for 775 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 = -395.391959779 -395.392030622 -395.392030622 Force two-norm initial, final = 0.234797 3.27214e-09 Force max component initial, final = 0.213067 2.07465e-09 Final line search alpha, max atom move = 1 2.07465e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97106 | 0.97106 | 0.97106 | 0.0 | 88.06 Neigh | 0.024085 | 0.024085 | 0.024085 | 0.0 | 2.18 Comm | 0.021971 | 0.021971 | 0.021971 | 0.0 | 1.99 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.07 Other | | 0.08462 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657739 -395.43466 -395.43466 97.564054 433.06981 109.08581 -249.46346 -395.43466 0 1657800 -395.43499 -395.43499 -10.956664 2.9509103 -26.683065 -9.1378388 -395.43499 0 1657900 -395.43501 -395.43501 -0.75282301 -0.61224872 -0.08357075 -1.5626496 -395.43501 0 1658000 -395.43501 -395.43501 -0.67538613 -0.61181729 -0.097708694 -1.3166324 -395.43501 0 1658100 -395.43501 -395.43501 -0.15545563 -0.30842436 -0.020656903 -0.13728563 -395.43501 0 1658200 -395.43501 -395.43501 0.16952806 0.19525262 -0.3247327 0.63806425 -395.43501 0 1658300 -395.43501 -395.43501 -0.00020848025 -0.00082586438 -5.707057e-05 0.0002574942 -395.43501 0 1658312 -395.43501 -395.43501 -2.8367132e-05 -0.00019223537 0.00024344006 -0.00013630608 -395.43501 0 Loop time of 0.736816 on 1 procs for 573 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 = -395.434659867 -395.435012456 -395.435012456 Force two-norm initial, final = 0.449192 7.29213e-07 Force max component initial, final = 0.378874 2.12976e-07 Final line search alpha, max atom move = 1 2.12976e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64361 | 0.64361 | 0.64361 | 0.0 | 87.35 Neigh | 0.022359 | 0.022359 | 0.022359 | 0.0 | 3.03 Comm | 0.017547 | 0.017547 | 0.017547 | 0.0 | 2.38 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.08 Other | | 0.0526 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658312 -395.49986 -395.49986 31.069005 410.41056 135.19189 -452.39544 -395.49986 0 1658400 -395.50095 -395.50095 0.4215934 -11.124389 4.2898118 8.0993571 -395.50095 0 1658500 -395.50095 -395.50095 -4.0768229 -3.2099842 -3.5385584 -5.4819262 -395.50095 0 1658600 -395.50096 -395.50096 -0.34209446 -0.18419964 1.2127548 -2.0548385 -395.50096 0 1658700 -395.50096 -395.50096 -0.1620392 -0.22369077 -0.045134665 -0.21729217 -395.50096 0 1658800 -395.50096 -395.50096 0.0019193973 0.0013758542 0.0017069236 0.0026754142 -395.50096 0 1658900 -395.50096 -395.50096 2.8835084e-06 9.3250889e-06 5.8788068e-06 -6.5533705e-06 -395.50096 0 1659000 -395.50096 -395.50096 3.4599176e-08 -1.1906994e-07 2.2320587e-08 2.0054688e-07 -395.50096 0 1659001 -395.50096 -395.50096 -6.2808285e-08 -5.8267672e-08 -4.3000186e-08 -8.7156998e-08 -395.50096 0 Loop time of 0.689493 on 1 procs for 689 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 = -395.499860118 -395.500955893 -395.500955893 Force two-norm initial, final = 0.552885 1.36874e-10 Force max component initial, final = 0.395776 7.62674e-11 Final line search alpha, max atom move = 1 7.62674e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59354 | 0.59354 | 0.59354 | 0.0 | 86.08 Neigh | 0.014799 | 0.014799 | 0.014799 | 0.0 | 2.15 Comm | 0.019675 | 0.019675 | 0.019675 | 0.0 | 2.85 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.10 Other | | 0.06067 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 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 : 1659001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659001 -395.58961 -395.58961 -99.971986 240.94755 124.28078 -665.14429 -395.58961 0 1659100 -395.59199 -395.59199 9.6570069 -7.106391 12.653729 23.423682 -395.59199 0 1659200 -395.592 -395.592 0.55680963 1.953092 -1.1007427 0.81807962 -395.592 0 1659300 -395.592 -395.592 0.72857922 -0.89745208 0.71263868 2.3705511 -395.592 0 1659400 -395.592 -395.592 0.95527807 0.681749 1.0801544 1.1039308 -395.592 0 1659500 -395.592 -395.592 0.00018714326 -0.00030418942 0.00056104613 0.00030457306 -395.592 0 1659600 -395.592 -395.592 4.1701273e-06 6.5798812e-05 -6.7930673e-05 1.4642243e-05 -395.592 0 1659700 -395.592 -395.592 -6.9416458e-07 -2.2545739e-06 -1.9446794e-06 2.1167595e-06 -395.592 0 1659800 -395.592 -395.592 -1.4507699e-08 -2.4967488e-08 -3.31724e-08 1.4616792e-08 -395.592 0 1659836 -395.592 -395.592 2.1584222e-09 -2.786034e-09 -2.1376827e-09 1.1398983e-08 -395.592 0 Loop time of 1.48945 on 1 procs for 835 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.589607759 -395.591999502 -395.591999502 Force two-norm initial, final = 0.6414 1.17644e-11 Force max component initial, final = 0.581829 9.97301e-12 Final line search alpha, max atom move = 1 9.97301e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2493 | 1.2493 | 1.2493 | 0.0 | 83.88 Neigh | 0.04249 | 0.04249 | 0.04249 | 0.0 | 2.85 Comm | 0.05478 | 0.05478 | 0.05478 | 0.0 | 3.68 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.06 Other | | 0.1418 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 61 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 : 1659836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659836 -395.70528 -395.70528 -177.38787 170.87576 90.7017 -793.74106 -395.70528 0 1659900 -395.70868 -395.70868 29.45774 8.7446372 29.293881 50.334701 -395.70868 0 1660000 -395.70874 -395.70874 6.7941099 -5.7114003 11.07919 15.01454 -395.70874 0 1660100 -395.70874 -395.70874 0.13816696 1.3648077 0.31624523 -1.266552 -395.70874 0 1660200 -395.70874 -395.70874 0.29751511 2.5086518 -2.6383528 1.0222464 -395.70874 0 1660275 -395.70874 -395.70874 0.0054937104 -0.0065289329 -0.0015186969 0.024528761 -395.70874 0 Loop time of 0.546859 on 1 procs for 439 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 = -395.70527838 -395.70874419 -395.70874419 Force two-norm initial, final = 0.734465 2.38472e-05 Force max component initial, final = 0.694134 2.14539e-05 Final line search alpha, max atom move = 1 2.14539e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44748 | 0.44748 | 0.44748 | 0.0 | 81.83 Neigh | 0.040459 | 0.040459 | 0.040459 | 0.0 | 7.40 Comm | 0.015798 | 0.015798 | 0.015798 | 0.0 | 2.89 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.09 Other | | 0.04257 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660275 -395.84343 -395.84343 -192.30332 197.35428 65.858635 -840.12288 -395.84343 0 1660300 -395.84714 -395.84714 99.026691 37.080062 154.69186 105.30815 -395.84714 0 1660400 -395.84741 -395.84741 -11.577449 -33.576001 -13.55747 12.401122 -395.84741 0 1660500 -395.84743 -395.84743 -2.1024165 -2.9473268 -0.48093056 -2.8789921 -395.84743 0 1660600 -395.84743 -395.84743 0.29287543 0.14858303 0.35792776 0.37211549 -395.84743 0 1660700 -395.84743 -395.84743 -0.13163838 -0.0021363382 -0.22347375 -0.16930506 -395.84743 0 1660800 -395.84743 -395.84743 -0.1589092 -0.29907347 -0.023907152 -0.153747 -395.84743 0 1660860 -395.84743 -395.84743 -0.047892466 -0.02243367 -0.079277982 -0.041965747 -395.84743 0 Loop time of 0.803627 on 1 procs for 585 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 = -395.843434255 -395.847427059 -395.847427059 Force two-norm initial, final = 0.782335 9.02778e-05 Force max component initial, final = 0.734464 6.92882e-05 Final line search alpha, max atom move = 1 6.92882e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60725 | 0.60725 | 0.60725 | 0.0 | 75.56 Neigh | 0.099246 | 0.099246 | 0.099246 | 0.0 | 12.35 Comm | 0.040641 | 0.040641 | 0.040641 | 0.0 | 5.06 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.07 Other | | 0.05578 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660860 -395.99704 -395.99704 -176.75077 265.63249 50.441447 -846.32626 -395.99704 0 1660900 -396.00097 -396.00097 30.344141 -68.938752 85.548033 74.423143 -396.00097 0 1661000 -396.00127 -396.00127 -1.4288461 -4.0508538 1.2697055 -1.50539 -396.00127 0 1661100 -396.00127 -396.00127 -2.4224197 0.92752523 -6.9980375 -1.1967468 -396.00127 0 1661200 -396.00127 -396.00127 -0.82644742 -0.52540004 -1.4929469 -0.46099529 -396.00127 0 1661300 -396.00127 -396.00127 0.079102993 -0.75707385 0.60352123 0.3908616 -396.00127 0 1661400 -396.00127 -396.00127 -3.785102e-05 0.00011920754 0.00013889163 -0.00037165223 -396.00127 0 1661500 -396.00127 -396.00127 -4.095331e-05 -5.8228787e-05 -2.1192455e-05 -4.3438689e-05 -396.00127 0 1661600 -396.00127 -396.00127 1.1138409e-07 -1.4017714e-06 -7.7636661e-07 2.5122903e-06 -396.00127 0 1661644 -396.00127 -396.00127 -2.5468784e-09 -4.2846356e-09 -7.0313282e-10 -2.6528667e-09 -396.00127 0 Loop time of 1.44527 on 1 procs for 784 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.997040642 -396.001273186 -396.001273186 Force two-norm initial, final = 0.806547 8.39617e-12 Force max component initial, final = 0.739674 3.74292e-12 Final line search alpha, max atom move = 1 3.74292e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1509 | 1.1509 | 1.1509 | 0.0 | 79.63 Neigh | 0.11436 | 0.11436 | 0.11436 | 0.0 | 7.91 Comm | 0.03705 | 0.03705 | 0.03705 | 0.0 | 2.56 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.06 Other | | 0.142 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661644 -396.1579 -396.1579 -162.31746 330.92751 40.363993 -858.24389 -396.1579 0 1661700 -396.16232 -396.16232 -5.4446807 -9.5708238 -0.96490241 -5.7983158 -396.16232 0 1661800 -396.16239 -396.16239 -6.4907728 -2.7235581 -9.6822945 -7.0664656 -396.16239 0 1661900 -396.16239 -396.16239 -0.69141489 -0.67292606 -0.69818443 -0.70313417 -396.16239 0 1662000 -396.16239 -396.16239 0.0054082635 -0.038024848 0.10165378 -0.047404137 -396.16239 0 1662100 -396.16239 -396.16239 4.6888338e-06 0.00021287133 -7.9498354e-06 -0.00019085499 -396.16239 0 1662200 -396.16239 -396.16239 -6.7732015e-08 -4.2583395e-08 -4.5196002e-08 -1.1541665e-07 -396.16239 0 1662269 -396.16239 -396.16239 4.5533115e-09 4.1606782e-09 3.7774048e-09 5.7218514e-09 -396.16239 0 Loop time of 0.693955 on 1 procs for 625 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.157903007 -396.162391192 -396.162391192 Force two-norm initial, final = 0.837287 7.73753e-12 Force max component initial, final = 0.749912 5.00072e-12 Final line search alpha, max atom move = 1 5.00072e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59858 | 0.59858 | 0.59858 | 0.0 | 86.26 Neigh | 0.020127 | 0.020127 | 0.020127 | 0.0 | 2.90 Comm | 0.018856 | 0.018856 | 0.018856 | 0.0 | 2.72 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.09 Other | | 0.05568 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662269 -396.31842 -396.31842 -176.424 349.50143 46.93318 -925.70661 -396.31842 0 1662300 -396.32316 -396.32316 -30.007985 -151.24164 135.39016 -74.172472 -396.32316 0 1662400 -396.32347 -396.32347 -2.5599785 -1.1370296 -3.7834122 -2.7594937 -396.32347 0 1662500 -396.32348 -396.32348 -0.22105761 0.0072130029 -0.60486532 -0.065520509 -396.32348 0 1662600 -396.32348 -396.32348 0.15516796 0.08352959 0.17138555 0.21058875 -396.32348 0 1662700 -396.32348 -396.32348 -4.4654906e-06 -4.185368e-06 -4.6372211e-06 -4.5738828e-06 -396.32348 0 1662800 -396.32348 -396.32348 -5.262468e-09 -6.7234658e-09 1.1226269e-09 -1.0186565e-08 -396.32348 0 1662832 -396.32348 -396.32348 -5.7005298e-09 -7.83544e-09 -1.5549096e-08 6.282947e-09 -396.32348 0 Loop time of 0.630206 on 1 procs for 563 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.318419419 -396.323475194 -396.323475194 Force two-norm initial, final = 0.899114 1.78376e-11 Force max component initial, final = 0.808699 1.3582e-11 Final line search alpha, max atom move = 1 1.3582e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51526 | 0.51526 | 0.51526 | 0.0 | 81.76 Neigh | 0.024873 | 0.024873 | 0.024873 | 0.0 | 3.95 Comm | 0.016802 | 0.016802 | 0.016802 | 0.0 | 2.67 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.08 Other | | 0.07262 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662832 -396.47336 -396.47336 -247.11529 265.79284 64.994863 -1072.1336 -396.47336 0 1662900 -396.47905 -396.47905 18.184783 43.751184 8.7705131 2.0326521 -396.47905 0 1663000 -396.47939 -396.47939 -16.427511 4.4388849 -55.459771 1.7383526 -396.47939 0 1663100 -396.4794 -396.4794 0.27067306 -3.2369286 1.494357 2.5545908 -396.4794 0 1663200 -396.4794 -396.4794 0.0028531514 -0.0028687035 -0.0034702429 0.014898401 -396.4794 0 1663300 -396.4794 -396.4794 0.014725947 0.015068293 0.017581858 0.01152769 -396.4794 0 1663400 -396.4794 -396.4794 -8.1102641e-05 -0.00019295694 -0.00012902402 7.8673035e-05 -396.4794 0 1663500 -396.4794 -396.4794 2.1479904e-07 4.2900107e-07 8.1507682e-08 1.3388837e-07 -396.4794 0 1663600 -396.4794 -396.4794 -1.7888434e-09 6.1967568e-08 -4.5221405e-08 -2.2112694e-08 -396.4794 0 1663645 -396.4794 -396.4794 -4.5766156e-09 -6.5382954e-09 -3.3824016e-09 -3.8091499e-09 -396.4794 0 Loop time of 1.02965 on 1 procs for 813 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.473358536 -396.47940155 -396.47940155 Force two-norm initial, final = 1.00023 9.03524e-12 Force max component initial, final = 0.936429 5.70737e-12 Final line search alpha, max atom move = 1 5.70737e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83243 | 0.83243 | 0.83243 | 0.0 | 80.85 Neigh | 0.056178 | 0.056178 | 0.056178 | 0.0 | 5.46 Comm | 0.025878 | 0.025878 | 0.025878 | 0.0 | 2.51 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.07 Other | | 0.1142 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663645 -396.61939 -396.61939 -317.70401 69.733612 85.241553 -1108.0872 -396.61939 0 1663700 -396.62453 -396.62453 -11.370666 -16.553431 -5.9437417 -11.614827 -396.62453 0 1663800 -396.62462 -396.62462 -1.3856293 -1.5986175 -2.0063628 -0.55190766 -396.62462 0 1663900 -396.62462 -396.62462 -0.49949362 -0.41841088 -0.33993205 -0.74013793 -396.62462 0 1664000 -396.62462 -396.62462 0.72389051 0.7091569 0.56271062 0.89980402 -396.62462 0 1664100 -396.62462 -396.62462 -0.011860509 0.026563688 -0.034798715 -0.0273465 -396.62462 0 1664200 -396.62462 -396.62462 0.0017101136 0.0019003964 -0.00038119842 0.0036111427 -396.62462 0 1664300 -396.62462 -396.62462 -0.00014672237 -0.00016079381 -0.00015396877 -0.00012540454 -396.62462 0 1664400 -396.62462 -396.62462 7.8621083e-08 4.0835745e-07 -5.4009109e-07 3.6759689e-07 -396.62462 0 1664463 -396.62462 -396.62462 1.269425e-08 2.4993116e-08 9.2538715e-09 3.8357623e-09 -396.62462 0 Loop time of 1.14764 on 1 procs for 818 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.619393083 -396.624622181 -396.624622181 Force two-norm initial, final = 1.0024 2.44532e-11 Force max component initial, final = 0.967588 2.18138e-11 Final line search alpha, max atom move = 1 2.18138e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90215 | 0.90215 | 0.90215 | 0.0 | 78.61 Neigh | 0.030323 | 0.030323 | 0.030323 | 0.0 | 2.64 Comm | 0.04955 | 0.04955 | 0.04955 | 0.0 | 4.32 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.07 Other | | 0.1646 | | | 14.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664463 -396.74617 -396.74617 -323.56144 -173.0475 123.67144 -921.30826 -396.74617 0 1664500 -396.74897 -396.74897 -0.14617635 -12.993748 4.0979182 8.4573002 -396.74897 0 1664600 -396.74914 -396.74914 -5.3371288 -4.8063999 -5.4963957 -5.7085907 -396.74914 0 1664700 -396.74914 -396.74914 0.775494 -2.1450554 3.4741534 0.99738397 -396.74914 0 1664800 -396.74914 -396.74914 0.0082224082 0.0018619448 0.029707568 -0.0069022887 -396.74914 0 1664900 -396.74914 -396.74914 0.010101024 0.012799843 0.011595993 0.0059072378 -396.74914 0 1665000 -396.74914 -396.74914 0.00014227485 -4.1587624e-05 0.00022434511 0.00024406707 -396.74914 0 1665100 -396.74914 -396.74914 2.3668729e-06 9.3552232e-06 1.3856172e-05 -1.6110776e-05 -396.74914 0 1665200 -396.74914 -396.74914 -2.3169327e-06 -4.494805e-06 5.2011058e-07 -2.9761037e-06 -396.74914 0 1665300 -396.74914 -396.74914 2.1115508e-09 6.6122965e-08 -6.9277765e-08 9.4894525e-09 -396.74914 0 1665372 -396.74914 -396.74914 7.1482483e-11 -3.1210433e-09 3.3801059e-10 2.9974802e-09 -396.74914 0 Loop time of 1.63136 on 1 procs for 909 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.746168164 -396.749138613 -396.749138613 Force two-norm initial, final = 0.845895 4.15421e-12 Force max component initial, final = 0.804286 2.72393e-12 Final line search alpha, max atom move = 1 2.72393e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2636 | 1.2636 | 1.2636 | 0.0 | 77.46 Neigh | 0.063365 | 0.063365 | 0.063365 | 0.0 | 3.88 Comm | 0.074998 | 0.074998 | 0.074998 | 0.0 | 4.60 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.05 Other | | 0.2283 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665372 -396.84421 -396.84421 -298.33013 -409.07565 175.58665 -661.50138 -396.84421 0 1665400 -396.84543 -396.84543 -10.701528 -17.582212 -37.471476 22.949103 -396.84543 0 1665500 -396.84555 -396.84555 -4.7526846 -1.7791493 -8.5052174 -3.9736871 -396.84555 0 1665600 -396.84556 -396.84556 -1.4412575 -0.80750694 -3.5053983 -0.010867334 -396.84556 0 1665700 -396.84556 -396.84556 -0.92352198 -0.83615994 -0.82611503 -1.108291 -396.84556 0 1665800 -396.84556 -396.84556 0.23087532 0.32044543 0.20601429 0.16616626 -396.84556 0 1665900 -396.84556 -396.84556 0.0019384143 0.0023863257 0.0017101919 0.0017187253 -396.84556 0 1666000 -396.84556 -396.84556 4.2001642e-05 0.00015392619 -3.6200084e-05 8.2788177e-06 -396.84556 0 1666100 -396.84556 -396.84556 -1.4381554e-05 -1.3789292e-05 -1.3877419e-05 -1.5477951e-05 -396.84556 0 1666160 -396.84556 -396.84556 -1.5315283e-08 -1.5148471e-08 -1.752772e-08 -1.3269657e-08 -396.84556 0 Loop time of 0.809148 on 1 procs for 788 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 = -396.844213244 -396.845562061 -396.845562061 Force two-norm initial, final = 0.705968 2.93485e-11 Force max component initial, final = 0.577348 1.52912e-11 Final line search alpha, max atom move = 1 1.52912e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67788 | 0.67788 | 0.67788 | 0.0 | 83.78 Neigh | 0.031045 | 0.031045 | 0.031045 | 0.0 | 3.84 Comm | 0.024684 | 0.024684 | 0.024684 | 0.0 | 3.05 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.10 Other | | 0.07459 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666160 -396.91083 -396.91083 -229.05207 -545.32326 248.46626 -390.29921 -396.91083 0 1666200 -396.91128 -396.91128 -0.60155078 -34.725838 25.807331 7.1138538 -396.91128 0 1666300 -396.91132 -396.91132 -1.991736 -7.7031697 -5.4514172 7.1793789 -396.91132 0 1666400 -396.91132 -396.91132 2.0151835 3.8028718 1.4907549 0.75192387 -396.91132 0 1666500 -396.91132 -396.91132 -0.28777573 -0.46631482 -0.84305238 0.44604003 -396.91132 0 1666600 -396.91132 -396.91132 -0.026024896 -0.013053617 -0.022566207 -0.042454865 -396.91132 0 1666700 -396.91132 -396.91132 -2.0034121e-05 -5.7643002e-05 -2.1162797e-05 1.8703438e-05 -396.91132 0 1666800 -396.91132 -396.91132 7.7245815e-06 1.2336064e-06 8.5763613e-06 1.3363777e-05 -396.91132 0 1666900 -396.91132 -396.91132 -5.0482075e-08 -6.3187566e-08 -3.5804007e-08 -5.2454652e-08 -396.91132 0 1666963 -396.91132 -396.91132 -8.2854375e-09 -3.4889527e-09 -7.8446076e-09 -1.3522752e-08 -396.91132 0 Loop time of 1.56471 on 1 procs for 803 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.91083186 -396.911324138 -396.911324138 Force two-norm initial, final = 0.626688 1.45585e-11 Force max component initial, final = 0.475855 1.17999e-11 Final line search alpha, max atom move = 1 1.17999e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2618 | 1.2618 | 1.2618 | 0.0 | 80.64 Neigh | 0.093227 | 0.093227 | 0.093227 | 0.0 | 5.96 Comm | 0.069161 | 0.069161 | 0.069161 | 0.0 | 4.42 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.02083 | 0.02083 | 0.02083 | 0.0 | 1.33 Other | | 0.1195 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666963 -396.94812 -396.94812 -140.80794 -570.28471 316.9635 -169.10262 -396.94812 0 1667000 -396.94832 -396.94832 2.7901634 4.7586038 -4.3530347 7.9649211 -396.94832 0 1667100 -396.94833 -396.94833 0.70191591 1.1124093 -1.9029354 2.8962738 -396.94833 0 1667200 -396.94833 -396.94833 0.65100508 -1.5059909 1.3637908 2.0952154 -396.94833 0 1667300 -396.94833 -396.94833 -0.09962591 0.68185087 0.32699135 -1.3077199 -396.94833 0 1667400 -396.94833 -396.94833 0.15854646 0.21053738 0.16056333 0.10453866 -396.94833 0 1667500 -396.94833 -396.94833 0.010517217 0.012673314 0.0097272095 0.0091511287 -396.94833 0 1667600 -396.94833 -396.94833 8.7215659e-05 0.00020536096 -8.0710319e-05 0.00013699634 -396.94833 0 1667700 -396.94833 -396.94833 -1.0726657e-06 -1.3511723e-06 -4.2984376e-06 2.4316129e-06 -396.94833 0 1667750 -396.94833 -396.94833 2.7335294e-08 3.0011517e-08 1.4007926e-08 3.798644e-08 -396.94833 0 Loop time of 0.92076 on 1 procs for 787 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 = -396.948123377 -396.948330824 -396.948330824 Force two-norm initial, final = 0.588401 4.49398e-11 Force max component initial, final = 0.497558 3.31405e-11 Final line search alpha, max atom move = 1 3.31405e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77494 | 0.77494 | 0.77494 | 0.0 | 84.16 Neigh | 0.0055149 | 0.0055149 | 0.0055149 | 0.0 | 0.60 Comm | 0.033133 | 0.033133 | 0.033133 | 0.0 | 3.60 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.08 Other | | 0.1063 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667750 -396.95943 -396.95943 -40.393187 -487.27854 385.75507 -19.656087 -396.95943 0 1667800 -396.95957 -396.95957 0.50493958 -0.055756919 0.78152111 0.78905454 -396.95957 0 1667900 -396.95957 -396.95957 -0.03081828 0.027450516 -0.012066223 -0.10783913 -396.95957 0 1668000 -396.95957 -396.95957 -0.060303234 0.41771987 -0.1196601 -0.47896948 -396.95957 0 1668100 -396.95957 -396.95957 0.20583021 0.2099343 0.17889144 0.22866488 -396.95957 0 1668200 -396.95957 -396.95957 0.0045972281 -0.0069196939 0.016634918 0.0040764602 -396.95957 0 1668300 -396.95957 -396.95957 0.033393796 -0.00052475668 0.069375445 0.031330701 -396.95957 0 1668400 -396.95957 -396.95957 0.00028546714 0.00068214312 -0.0067507728 0.0069250311 -396.95957 0 1668500 -396.95957 -396.95957 1.8309586e-05 0.00071428424 0.0010333503 -0.0016927058 -396.95957 0 1668600 -396.95957 -396.95957 -2.6022676e-07 -5.1970167e-07 -4.8888804e-07 2.2790942e-07 -396.95957 0 1668700 -396.95957 -396.95957 -5.5852469e-09 -1.4861035e-08 -5.2699086e-09 3.3752023e-09 -396.95957 0 1668761 -396.95957 -396.95957 -4.2981695e-09 6.5794688e-10 -4.5591777e-09 -8.9932776e-09 -396.95957 0 Loop time of 1.52158 on 1 procs for 1011 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.959428152 -396.959570266 -396.959570266 Force two-norm initial, final = 0.542535 9.27464e-12 Force max component initial, final = 0.425095 7.84537e-12 Final line search alpha, max atom move = 1 7.84537e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3397 | 1.3397 | 1.3397 | 0.0 | 88.04 Neigh | 0.0028849 | 0.0028849 | 0.0028849 | 0.0 | 0.19 Comm | 0.040199 | 0.040199 | 0.040199 | 0.0 | 2.64 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.07 Other | | 0.1377 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1668761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668761 -396.94632 -396.94632 49.290217 -357.64593 450.2523 55.264277 -396.94632 0 1668800 -396.94644 -396.94644 -9.6639758 -2.8616184 -6.7101984 -19.420111 -396.94644 0 1668900 -396.94644 -396.94644 1.8954384 1.0735374 3.3374997 1.2752782 -396.94644 0 1669000 -396.94644 -396.94644 -0.016638952 -0.11407379 0.0090425775 0.055114352 -396.94644 0 1669100 -396.94644 -396.94644 -0.015517291 0.068754222 0.21606041 -0.33136651 -396.94644 0 1669200 -396.94644 -396.94644 0.00085477351 -0.002710507 0.006576742 -0.0013019145 -396.94644 0 1669300 -396.94644 -396.94644 6.3746554e-06 1.7804433e-05 -4.6970442e-05 4.8289975e-05 -396.94644 0 1669347 -396.94644 -396.94644 -2.7993681e-07 -2.8749518e-06 -2.2383607e-06 4.2735021e-06 -396.94644 0 Loop time of 0.739392 on 1 procs for 586 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.946316408 -396.946437377 -396.946437377 Force two-norm initial, final = 0.503977 4.98014e-09 Force max component initial, final = 0.392783 3.72811e-09 Final line search alpha, max atom move = 1 3.72811e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66291 | 0.66291 | 0.66291 | 0.0 | 89.66 Neigh | 0.0033209 | 0.0033209 | 0.0033209 | 0.0 | 0.45 Comm | 0.016823 | 0.016823 | 0.016823 | 0.0 | 2.28 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.09 Other | | 0.05556 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669347 -396.95907 -396.95907 -48.710287 -26.744948 -62.459583 -56.926328 -396.95907 0 1669400 -396.95908 -396.95908 0.54712774 0.31266576 2.1615465 -0.83282902 -396.95908 0 1669500 -396.95908 -396.95908 0.86127221 0.90272407 0.99451206 0.68658049 -396.95908 0 1669600 -396.95908 -396.95908 -0.97345475 -1.1678329 -0.55797613 -1.1945552 -396.95908 0 1669700 -396.95908 -396.95908 0.09888069 2.029478 -0.77073109 -0.96210488 -396.95908 0 1669800 -396.95908 -396.95908 7.2062124e-06 0.00019159111 0.00024381953 -0.000413792 -396.95908 0 1669900 -396.95908 -396.95908 -2.2528447e-07 -1.3197892e-06 -3.0166283e-06 3.6605641e-06 -396.95908 0 1670000 -396.95908 -396.95908 1.5808835e-10 2.7650427e-08 -8.2486934e-09 -1.8927468e-08 -396.95908 0 1670063 -396.95908 -396.95908 -1.7087792e-09 -1.8725398e-09 -1.8413827e-09 -1.4124152e-09 -396.95908 0 Loop time of 0.81408 on 1 procs for 716 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.959072856 -396.959079239 -396.959079239 Force two-norm initial, final = 0.0775426 3.90128e-12 Force max component initial, final = 0.0544892 1.63353e-12 Final line search alpha, max atom move = 1 1.63353e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71505 | 0.71505 | 0.71505 | 0.0 | 87.84 Neigh | 0.0045259 | 0.0045259 | 0.0045259 | 0.0 | 0.56 Comm | 0.021703 | 0.021703 | 0.021703 | 0.0 | 2.67 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.09 Other | | 0.0719 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670063 -396.92335 -396.92335 134.07618 -206.41807 505.90278 102.74382 -396.92335 0 1670100 -396.92347 -396.92347 -9.9132823 -11.31838 3.2858419 -21.707309 -396.92347 0 1670200 -396.92347 -396.92347 -2.3937339 -2.1960685 -0.29090659 -4.6942264 -396.92347 0 1670300 -396.92347 -396.92347 -1.1471427 -0.99271128 0.36236692 -2.8110837 -396.92347 0 1670400 -396.92347 -396.92347 -0.11875341 -0.20747525 0.059655452 -0.20844044 -396.92347 0 1670500 -396.92347 -396.92347 -0.063166198 -0.086041918 -0.060038053 -0.043418625 -396.92347 0 1670600 -396.92347 -396.92347 -0.00015876613 0.0016977924 -0.0002296155 -0.0019444753 -396.92347 0 1670700 -396.92347 -396.92347 0.00021294048 0.00013932148 -1.2457888e-05 0.00051195783 -396.92347 0 1670800 -396.92347 -396.92347 -5.5785522e-06 -1.7422708e-06 -9.2849455e-06 -5.7084402e-06 -396.92347 0 1670900 -396.92347 -396.92347 1.3044727e-08 -4.0278171e-08 -4.7825403e-08 1.2723775e-07 -396.92347 0 1670955 -396.92347 -396.92347 3.823002e-09 -5.4847536e-09 1.4474786e-08 2.4789738e-09 -396.92347 0 Loop time of 1.05921 on 1 procs for 892 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 = -396.923354062 -396.923472233 -396.923472233 Force two-norm initial, final = 0.485235 1.39829e-11 Force max component initial, final = 0.441331 1.26244e-11 Final line search alpha, max atom move = 1 1.26244e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91867 | 0.91867 | 0.91867 | 0.0 | 86.73 Neigh | 0.009202 | 0.009202 | 0.009202 | 0.0 | 0.87 Comm | 0.026917 | 0.026917 | 0.026917 | 0.0 | 2.54 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.09 Other | | 0.1033 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670955 -396.86925 -396.86925 258.84379 -44.6706 518.90267 302.2993 -396.86925 0 1671000 -396.86959 -396.86959 4.2860233 2.3015794 10.437353 0.1191378 -396.86959 0 1671100 -396.8696 -396.8696 0.48833227 -2.1969459 0.9728428 2.6890999 -396.8696 0 1671200 -396.8696 -396.8696 -0.0047858676 0.031656662 -0.055208094 0.0091938296 -396.8696 0 1671263 -396.8696 -396.8696 0.0030952576 0.019291679 -0.0077932583 -0.0022126482 -396.8696 0 Loop time of 0.439808 on 1 procs for 308 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 = -396.869245307 -396.869603437 -396.869603437 Force two-norm initial, final = 0.52778 1.8537e-05 Force max component initial, final = 0.452714 1.68368e-05 Final line search alpha, max atom move = 1 1.68368e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36847 | 0.36847 | 0.36847 | 0.0 | 83.78 Neigh | 0.014249 | 0.014249 | 0.014249 | 0.0 | 3.24 Comm | 0.010348 | 0.010348 | 0.010348 | 0.0 | 2.35 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.08 Other | | 0.04633 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671263 -396.80886 -396.80886 371.74494 69.782422 475.9882 569.46418 -396.80886 0 1671300 -396.8102 -396.8102 2.7488019 -22.228906 -14.264398 44.739709 -396.8102 0 1671400 -396.81036 -396.81036 -6.1964826 -6.519036 -2.8852208 -9.1851911 -396.81036 0 1671500 -396.81036 -396.81036 -1.9356268 -4.4222056 -0.72208294 -0.662592 -396.81036 0 1671600 -396.81036 -396.81036 -2.4932622 -2.3908131 -2.2303533 -2.8586203 -396.81036 0 1671700 -396.81036 -396.81036 0.020213818 0.022332742 0.018757695 0.019551016 -396.81036 0 1671800 -396.81036 -396.81036 0.0059740829 0.0085993189 0.0033316468 0.005991283 -396.81036 0 1671900 -396.81036 -396.81036 2.6627288e-06 -4.2746824e-05 2.3673859e-05 2.7061151e-05 -396.81036 0 1672000 -396.81036 -396.81036 4.0255455e-09 9.2085966e-08 5.5677518e-08 -1.3568685e-07 -396.81036 0 1672100 -396.81036 -396.81036 -8.0819612e-09 -4.3401829e-09 1.5682737e-09 -2.1473975e-08 -396.81036 0 1672124 -396.81036 -396.81036 1.4141416e-09 2.50615e-08 -8.2050343e-09 -1.2614041e-08 -396.81036 0 Loop time of 1.11964 on 1 procs for 861 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 = -396.808862545 -396.810361859 -396.810361859 Force two-norm initial, final = 0.661658 2.70334e-11 Force max component initial, final = 0.496921 2.18773e-11 Final line search alpha, max atom move = 1 2.18773e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89767 | 0.89767 | 0.89767 | 0.0 | 80.17 Neigh | 0.052357 | 0.052357 | 0.052357 | 0.0 | 4.68 Comm | 0.082372 | 0.082372 | 0.082372 | 0.0 | 7.36 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.08 Other | | 0.08615 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672124 -396.75448 -396.75448 245.56861 -173.40373 373.37719 536.73237 -396.75448 0 1672200 -396.75587 -396.75587 -21.853076 -60.50937 14.932483 -19.982342 -396.75587 0 1672300 -396.75589 -396.75589 0.083516356 -0.21056208 2.157326 -1.6962149 -396.75589 0 1672400 -396.75589 -396.75589 -0.14509761 -0.7195646 -0.18760064 0.4718724 -396.75589 0 1672500 -396.75589 -396.75589 -0.096621991 -0.48390948 1.1778799 -0.98383643 -396.75589 0 1672600 -396.75589 -396.75589 -0.00016656145 -0.0010457653 -0.00060367414 0.001149755 -396.75589 0 1672700 -396.75589 -396.75589 -3.7423067e-07 -2.3558138e-06 1.3817077e-06 -1.4858593e-07 -396.75589 0 1672763 -396.75589 -396.75589 9.4792759e-09 8.8549416e-09 -1.427227e-09 2.1010113e-08 -396.75589 0 Loop time of 0.861252 on 1 procs for 639 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 = -396.754476224 -396.75588563 -396.75588563 Force two-norm initial, final = 0.601623 2.66425e-10 Force max component initial, final = 0.4685 6.92994e-11 Final line search alpha, max atom move = 1 6.92994e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68046 | 0.68046 | 0.68046 | 0.0 | 79.01 Neigh | 0.059726 | 0.059726 | 0.059726 | 0.0 | 6.93 Comm | 0.02092 | 0.02092 | 0.02092 | 0.0 | 2.43 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.08 Other | | 0.09931 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672763 -396.70647 -396.70647 82.281095 -401.41574 263.63444 384.62458 -396.70647 0 1672800 -396.70717 -396.70717 -14.217965 -14.092025 -14.091366 -14.470505 -396.70717 0 1672900 -396.70721 -396.70721 -0.13734226 0.44642474 -1.3347962 0.47634472 -396.70721 0 1673000 -396.70721 -396.70721 0.024635311 0.026751563 0.023226252 0.023928118 -396.70721 0 1673100 -396.70721 -396.70721 0.0001082011 -0.00097307625 0.00090763331 0.00039004624 -396.70721 0 1673200 -396.70721 -396.70721 -1.7760636e-09 1.7016183e-08 -6.4585707e-08 4.2241333e-08 -396.70721 0 1673300 -396.70721 -396.70721 -8.697336e-09 1.0341267e-08 -2.097474e-08 -1.5458535e-08 -396.70721 0 1673309 -396.70721 -396.70721 3.6179472e-09 5.7975242e-09 1.5420405e-09 3.514277e-09 -396.70721 0 Loop time of 0.957012 on 1 procs for 546 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 = -396.706467168 -396.707213375 -396.707213375 Force two-norm initial, final = 0.542687 7.13726e-12 Force max component initial, final = 0.350462 5.06358e-12 Final line search alpha, max atom move = 1 5.06358e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79472 | 0.79472 | 0.79472 | 0.0 | 83.04 Neigh | 0.013726 | 0.013726 | 0.013726 | 0.0 | 1.43 Comm | 0.016715 | 0.016715 | 0.016715 | 0.0 | 1.75 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.06 Other | | 0.1312 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 29 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673309 -396.66817 -396.66817 20.341014 -369.17117 164.78116 265.41306 -396.66817 0 1673400 -396.66852 -396.66852 3.5005774 12.672544 -10.389853 8.2190416 -396.66852 0 1673500 -396.66853 -396.66853 0.019314322 -0.3110625 -0.133749 0.50275446 -396.66853 0 1673600 -396.66853 -396.66853 0.00039312089 -0.0043881391 0.0040975969 0.0014699049 -396.66853 0 1673700 -396.66853 -396.66853 -3.4476972e-07 4.1819161e-06 -2.1636404e-05 1.6420178e-05 -396.66853 0 1673800 -396.66853 -396.66853 2.8708271e-10 2.9241303e-09 -1.4729824e-09 -5.8989983e-10 -396.66853 0 1673879 -396.66853 -396.66853 -1.1576418e-09 3.3469667e-09 1.5300093e-09 -8.3499015e-09 -396.66853 0 Loop time of 0.673208 on 1 procs for 570 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.668165713 -396.668527567 -396.668527567 Force two-norm initial, final = 0.425192 9.14344e-12 Force max component initial, final = 0.322343 7.28975e-12 Final line search alpha, max atom move = 1 7.28975e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57303 | 0.57303 | 0.57303 | 0.0 | 85.12 Neigh | 0.018933 | 0.018933 | 0.018933 | 0.0 | 2.81 Comm | 0.019171 | 0.019171 | 0.019171 | 0.0 | 2.85 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.10 Other | | 0.0613 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673879 -396.64542 -396.64542 -4.2341168 -219.37735 63.178782 143.49622 -396.64542 0 1673900 -396.64551 -396.64551 1.8078011 1.1999726 1.6276122 2.5958185 -396.64551 0 1674000 -396.64552 -396.64552 0.90750668 1.4632548 0.8633609 0.39590431 -396.64552 0 1674100 -396.64552 -396.64552 1.1417044 1.2350968 1.1239556 1.0660608 -396.64552 0 1674200 -396.64552 -396.64552 0.48895731 0.79961916 1.1813028 -0.51405002 -396.64552 0 1674300 -396.64552 -396.64552 -0.047861157 -0.032603701 -0.061102714 -0.049877055 -396.64552 0 1674400 -396.64552 -396.64552 -0.00040772589 0.001111958 -0.00096096126 -0.0013741744 -396.64552 0 1674500 -396.64552 -396.64552 -0.00013807213 -0.00017724876 -0.00011769527 -0.00011927236 -396.64552 0 1674600 -396.64552 -396.64552 -6.4682713e-08 -8.7371544e-06 4.3986516e-06 4.1444547e-06 -396.64552 0 1674669 -396.64552 -396.64552 1.0243885e-07 1.1512205e-08 1.8680116e-07 1.090032e-07 -396.64552 0 Loop time of 1.24923 on 1 procs for 790 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.645419262 -396.645523977 -396.645523977 Force two-norm initial, final = 0.236723 2.34265e-10 Force max component initial, final = 0.191559 1.63109e-10 Final line search alpha, max atom move = 1 1.63109e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1114 | 1.1114 | 1.1114 | 0.0 | 88.96 Neigh | 0.0071142 | 0.0071142 | 0.0071142 | 0.0 | 0.57 Comm | 0.036035 | 0.036035 | 0.036035 | 0.0 | 2.88 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.07 Other | | 0.09371 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674669 -396.64171 -396.64171 -23.318054 -31.89055 -43.263574 5.1999602 -396.64171 0 1674700 -396.64172 -396.64172 -4.2994434 -11.664146 0.36907331 -1.6032577 -396.64172 0 1674800 -396.64172 -396.64172 1.0332232 -5.1920083 -0.68049356 8.9721713 -396.64172 0 1674900 -396.64172 -396.64172 -0.025187711 -0.11101079 -0.45787103 0.49331869 -396.64172 0 1675000 -396.64172 -396.64172 -0.072580866 -0.50173885 0.076662821 0.20733343 -396.64172 0 1675053 -396.64172 -396.64172 0.018268247 0.020906991 0.022729102 0.011168649 -396.64172 0 Loop time of 0.897677 on 1 procs for 384 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 = -396.641705244 -396.641722167 -396.641722167 Force two-norm initial, final = 0.0485727 4.60859e-05 Force max component initial, final = 0.0377782 1.98472e-05 Final line search alpha, max atom move = 1 1.98472e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80642 | 0.80642 | 0.80642 | 0.0 | 89.83 Neigh | 0.006475 | 0.006475 | 0.006475 | 0.0 | 0.72 Comm | 0.012839 | 0.012839 | 0.012839 | 0.0 | 1.43 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.05 Other | | 0.07142 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675053 -396.6569 -396.6569 -49.604402 150.22297 -149.96687 -149.06931 -396.6569 0 1675100 -396.65704 -396.65704 10.318848 13.655507 10.037794 7.2632419 -396.65704 0 1675200 -396.65705 -396.65705 2.9668522 3.7954444 4.3873856 0.71772659 -396.65705 0 1675300 -396.65705 -396.65705 2.4313107 0.50431312 4.2580257 2.5315933 -396.65705 0 1675400 -396.65705 -396.65705 0.99231899 0.25591786 1.8009858 0.92005334 -396.65705 0 1675500 -396.65705 -396.65705 -0.085412389 -0.20740642 -0.17605922 0.12722847 -396.65705 0 1675600 -396.65705 -396.65705 -0.073844589 -0.12144863 0.27675126 -0.37683639 -396.65705 0 1675700 -396.65705 -396.65705 0.060451741 0.1290368 0.10692091 -0.054602489 -396.65705 0 1675800 -396.65705 -396.65705 0.00096301376 -0.0089724206 0.00019989459 0.011661567 -396.65705 0 1675900 -396.65705 -396.65705 -4.7785194e-06 -7.9580749e-05 1.8340883e-06 6.3411102e-05 -396.65705 0 1676000 -396.65705 -396.65705 -5.0758125e-07 -4.5473421e-07 -8.1443294e-07 -2.535766e-07 -396.65705 0 1676100 -396.65705 -396.65705 1.3118537e-08 2.6074317e-08 1.0899251e-08 2.3820428e-09 -396.65705 0 1676161 -396.65705 -396.65705 3.5145002e-09 4.8942484e-09 1.7874092e-09 3.8618431e-09 -396.65705 0 Loop time of 1.83825 on 1 procs for 1108 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 = -396.656895772 -396.657054808 -396.657054808 Force two-norm initial, final = 0.229366 6.0956e-12 Force max component initial, final = 0.131174 4.2729e-12 Final line search alpha, max atom move = 1 4.2729e-12 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5935 | 1.5935 | 1.5935 | 0.0 | 86.69 Neigh | 0.0086923 | 0.0086923 | 0.0086923 | 0.0 | 0.47 Comm | 0.031835 | 0.031835 | 0.031835 | 0.0 | 1.73 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.06 Other | | 0.2028 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1676161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676161 -396.68776 -396.68776 -101.7216 268.4411 -255.59667 -318.00923 -396.68776 0 1676200 -396.68826 -396.68826 -8.5104341 -0.90619046 15.1488 -39.773911 -396.68826 0 1676300 -396.6883 -396.6883 5.5562878 1.890672 9.193462 5.5847294 -396.6883 0 1676400 -396.68831 -396.68831 0.25995195 0.35421699 1.1400862 -0.71444737 -396.68831 0 1676500 -396.68831 -396.68831 0.10429729 0.13049051 0.075956754 0.1064446 -396.68831 0 1676600 -396.68831 -396.68831 0.00011718451 -0.0013302285 0.00063494844 0.0010468336 -396.68831 0 1676700 -396.68831 -396.68831 7.5215018e-09 4.9685123e-08 3.9164047e-08 -6.6284665e-08 -396.68831 0 1676733 -396.68831 -396.68831 8.1563801e-09 5.7225052e-08 -2.3397089e-08 -9.3588227e-09 -396.68831 0 Loop time of 0.913085 on 1 procs for 572 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.687759983 -396.688305349 -396.688305349 Force two-norm initial, final = 0.431495 6.12893e-11 Force max component initial, final = 0.277666 4.99499e-11 Final line search alpha, max atom move = 1 4.99499e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74949 | 0.74949 | 0.74949 | 0.0 | 82.08 Neigh | 0.061718 | 0.061718 | 0.061718 | 0.0 | 6.76 Comm | 0.03113 | 0.03113 | 0.03113 | 0.0 | 3.41 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.07 Other | | 0.07001 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676733 -396.73039 -396.73039 -225.85893 198.15606 -367.31714 -508.41572 -396.73039 0 1676800 -396.73157 -396.73157 5.9612864 -4.578173 4.3590827 18.10295 -396.73157 0 1676900 -396.73162 -396.73162 2.7695703 3.3277214 1.0290302 3.9519593 -396.73162 0 1677000 -396.73162 -396.73162 -0.055038998 -0.10949598 -0.66522577 0.60960475 -396.73162 0 1677100 -396.73162 -396.73162 -0.00049031963 0.30282146 0.125844 -0.43013642 -396.73162 0 1677190 -396.73162 -396.73162 0.048518793 0.041965597 0.046472289 0.057118493 -396.73162 0 Loop time of 0.549786 on 1 procs for 457 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 = -396.730386528 -396.731618485 -396.731618485 Force two-norm initial, final = 0.583471 8.36653e-05 Force max component initial, final = 0.443867 4.98694e-05 Final line search alpha, max atom move = 1 4.98694e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44513 | 0.44513 | 0.44513 | 0.0 | 80.96 Neigh | 0.038374 | 0.038374 | 0.038374 | 0.0 | 6.98 Comm | 0.017003 | 0.017003 | 0.017003 | 0.0 | 3.09 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.09 Other | | 0.04871 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677190 -396.78384 -396.78384 -400.93102 -53.110813 -484.82268 -664.85955 -396.78384 0 1677200 -396.78513 -396.78513 32.862793 -157.5383 199.60669 56.519995 -396.78513 0 1677300 -396.78573 -396.78573 -25.515307 -28.476905 -37.020107 -11.048909 -396.78573 0 1677400 -396.78574 -396.78574 -1.4636345 -4.489652 -0.21082841 0.30957686 -396.78574 0 1677500 -396.78574 -396.78574 -1.3617332 -1.7197868 -0.20445652 -2.1609564 -396.78574 0 1677600 -396.78574 -396.78574 -0.0065967763 0.026408134 -0.040031299 -0.0061671633 -396.78574 0 1677700 -396.78574 -396.78574 -0.00036704549 0.00048503225 -0.0031823547 0.001596186 -396.78574 0 1677800 -396.78574 -396.78574 -3.9797081e-05 -0.00015004183 -0.00018345645 0.00021410704 -396.78574 0 1677900 -396.78574 -396.78574 -3.7729691e-06 -6.4095619e-08 -8.3500265e-06 -2.9047852e-06 -396.78574 0 1678000 -396.78574 -396.78574 4.6259188e-09 3.2973278e-10 2.8045868e-09 1.0743437e-08 -396.78574 0 1678010 -396.78574 -396.78574 7.1940658e-10 -6.2369787e-09 7.0635542e-09 1.3316443e-09 -396.78574 0 Loop time of 1.51722 on 1 procs for 820 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.783838864 -396.785744664 -396.785744664 Force two-norm initial, final = 0.732791 8.6847e-12 Force max component initial, final = 0.580325 6.16422e-12 Final line search alpha, max atom move = 1 6.16422e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3118 | 1.3118 | 1.3118 | 0.0 | 86.46 Neigh | 0.037624 | 0.037624 | 0.037624 | 0.0 | 2.48 Comm | 0.066319 | 0.066319 | 0.066319 | 0.0 | 4.37 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.05 Other | | 0.1005 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 73 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678010 -396.84195 -396.84195 -325.91853 38.435938 -563.4853 -452.70624 -396.84195 0 1678100 -396.84269 -396.84269 2.5947729 -0.083192166 -4.0757692 11.94328 -396.84269 0 1678200 -396.8427 -396.8427 -0.14585058 -0.11225619 -0.13531964 -0.1899759 -396.8427 0 1678300 -396.8427 -396.8427 0.012876102 0.014362551 0.0079320671 0.016333689 -396.8427 0 1678400 -396.8427 -396.8427 -0.00035257214 -0.00034727501 -0.00034974665 -0.00036069474 -396.8427 0 1678454 -396.8427 -396.8427 9.4068691e-08 9.5447656e-08 -1.4264559e-09 1.8818487e-07 -396.8427 0 Loop time of 0.598049 on 1 procs for 444 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.841945992 -396.842696696 -396.842696696 Force two-norm initial, final = 0.637409 2.21175e-10 Force max component initial, final = 0.491681 1.6419e-10 Final line search alpha, max atom move = 1 1.6419e-10 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50213 | 0.50213 | 0.50213 | 0.0 | 83.96 Neigh | 0.032012 | 0.032012 | 0.032012 | 0.0 | 5.35 Comm | 0.026038 | 0.026038 | 0.026038 | 0.0 | 4.35 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.07 Other | | 0.03737 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678454 -396.88585 -396.88585 -158.86733 271.27116 -583.60956 -164.26358 -396.88585 0 1678500 -396.88604 -396.88604 1.6686093 2.9130225 3.311928 -1.2191226 -396.88604 0 1678600 -396.88604 -396.88604 -0.66809202 -0.34825012 -0.35279896 -1.303227 -396.88604 0 1678700 -396.88604 -396.88604 -0.56071592 -1.310534 -0.13603657 -0.23557716 -396.88604 0 1678800 -396.88604 -396.88604 -0.35240712 -0.61647084 0.10950118 -0.55025169 -396.88604 0 1678900 -396.88604 -396.88604 -0.022105111 -0.043561745 -0.032699071 0.0099454815 -396.88604 0 1679000 -396.88604 -396.88604 -0.00040915908 -0.0018483602 0.0077484041 -0.0071275212 -396.88604 0 1679100 -396.88604 -396.88604 2.3883711e-05 3.5266306e-05 -0.0001684944 0.00020487923 -396.88604 0 1679200 -396.88604 -396.88604 -3.5967184e-06 -2.6788268e-06 -3.2101043e-06 -4.9012242e-06 -396.88604 0 1679262 -396.88604 -396.88604 2.9204849e-09 2.0533265e-09 -1.6889295e-09 8.3970576e-09 -396.88604 0 Loop time of 1.58034 on 1 procs for 808 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.885854733 -396.886039488 -396.886039488 Force two-norm initial, final = 0.579783 2.17826e-11 Force max component initial, final = 0.509126 7.32483e-12 Final line search alpha, max atom move = 1 7.32483e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4002 | 1.4002 | 1.4002 | 0.0 | 88.60 Neigh | 0.016994 | 0.016994 | 0.016994 | 0.0 | 1.08 Comm | 0.041341 | 0.041341 | 0.041341 | 0.0 | 2.62 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.06 Other | | 0.1207 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 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 : 1679262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679262 -396.90638 -396.90638 -61.605066 420.78907 -556.39692 -49.207348 -396.90638 0 1679300 -396.90655 -396.90655 -0.22882991 3.0287326 1.9438591 -5.6590814 -396.90655 0 1679400 -396.90655 -396.90655 -1.0478781 0.010912059 -1.1977531 -1.9567934 -396.90655 0 1679500 -396.90655 -396.90655 -0.014086606 0.24059924 -0.19819406 -0.084665006 -396.90655 0 1679600 -396.90655 -396.90655 0.12072484 0.1748275 0.053572397 0.13377464 -396.90655 0 1679700 -396.90655 -396.90655 -8.6507767e-05 -0.00023650959 4.2083403e-05 -6.5097116e-05 -396.90655 0 1679800 -396.90655 -396.90655 -2.3403019e-06 -6.0198931e-06 -5.8659259e-06 4.8649132e-06 -396.90655 0 1679900 -396.90655 -396.90655 -4.8247734e-07 -6.4760163e-07 -1.0021462e-06 2.0231581e-07 -396.90655 0 1679987 -396.90655 -396.90655 9.5994526e-09 1.2222856e-08 -3.6730276e-09 2.024853e-08 -396.90655 0 Loop time of 1.39691 on 1 procs for 725 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 = -396.906379043 -396.906554913 -396.906554913 Force two-norm initial, final = 0.610133 2.20457e-11 Force max component initial, final = 0.485334 1.76617e-11 Final line search alpha, max atom move = 1 1.76617e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1986 | 1.1986 | 1.1986 | 0.0 | 85.80 Neigh | 0.0025723 | 0.0025723 | 0.0025723 | 0.0 | 0.18 Comm | 0.067704 | 0.067704 | 0.067704 | 0.0 | 4.85 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.07 Other | | 0.127 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1679987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679987 -396.90113 -396.90113 15.018181 537.19955 -503.1115 10.966491 -396.90113 0 1680000 -396.90132 -396.90132 -0.85463121 -7.5039147 7.2060767 -2.2660556 -396.90132 0 1680100 -396.90132 -396.90132 0.57477661 0.95760469 -0.1336469 0.90037204 -396.90132 0 1680200 -396.90132 -396.90132 0.16076655 0.3111681 -0.086539932 0.25767147 -396.90132 0 1680300 -396.90132 -396.90132 0.066496443 0.13169234 0.071449356 -0.0036523702 -396.90132 0 1680400 -396.90132 -396.90132 0.0017961415 -0.014537902 0.016430537 0.00349579 -396.90132 0 1680500 -396.90132 -396.90132 3.3048064e-07 -1.154908e-05 7.743287e-06 4.7972347e-06 -396.90132 0 1680600 -396.90132 -396.90132 3.3128039e-08 -6.1994121e-06 3.9674117e-06 2.3313844e-06 -396.90132 0 1680700 -396.90132 -396.90132 -1.7158891e-09 -2.9984836e-08 6.5639117e-08 -4.0801948e-08 -396.90132 0 1680800 -396.90132 -396.90132 1.3733984e-09 2.7154553e-09 4.1798588e-09 -2.7751189e-09 -396.90132 0 1680801 -396.90132 -396.90132 1.4043627e-08 1.2568656e-08 6.5590869e-09 2.3003139e-08 -396.90132 0 Loop time of 1.8905 on 1 procs for 814 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.901133329 -396.901324391 -396.901324391 Force two-norm initial, final = 0.64208 2.37169e-11 Force max component initial, final = 0.468569 2.00645e-11 Final line search alpha, max atom move = 1 2.00645e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.669 | 1.669 | 1.669 | 0.0 | 88.28 Neigh | 0.0024197 | 0.0024197 | 0.0024197 | 0.0 | 0.13 Comm | 0.054742 | 0.054742 | 0.054742 | 0.0 | 2.90 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.05 Other | | 0.1632 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 1680801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680801 -396.86858 -396.86858 89.449074 611.13675 -443.30527 100.51575 -396.86858 0 1680900 -396.86879 -396.86879 -1.0906678 -0.62381476 0.29967275 -2.9478614 -396.86879 0 1681000 -396.86879 -396.86879 -0.96302256 -0.52455237 -1.9730412 -0.3914741 -396.86879 0 1681100 -396.86879 -396.86879 -1.3772016 -1.1971902 -0.8293547 -2.1050598 -396.86879 0 1681200 -396.86879 -396.86879 0.0015370385 0.025685354 -0.0061256444 -0.014948594 -396.86879 0 1681300 -396.86879 -396.86879 -0.00041122815 -0.0063327289 -0.0028118107 0.0079108551 -396.86879 0 1681400 -396.86879 -396.86879 -6.3657011e-07 1.0760323e-06 1.5554428e-06 -4.5411854e-06 -396.86879 0 1681500 -396.86879 -396.86879 -7.0240544e-08 -1.1784949e-07 -1.2802449e-07 3.515235e-08 -396.86879 0 1681515 -396.86879 -396.86879 1.137868e-08 1.4791977e-08 8.4983288e-09 1.0845735e-08 -396.86879 0 Loop time of 1.53909 on 1 procs for 714 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.868577295 -396.868792371 -396.868792371 Force two-norm initial, final = 0.664478 1.8553e-11 Force max component initial, final = 0.533066 1.28975e-11 Final line search alpha, max atom move = 1 1.28975e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.357 | 1.357 | 1.357 | 0.0 | 88.17 Neigh | 0.004004 | 0.004004 | 0.004004 | 0.0 | 0.26 Comm | 0.054516 | 0.054516 | 0.054516 | 0.0 | 3.54 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.06 Other | | 0.1225 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 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 : 1681515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681515 -396.80617 -396.80617 145.31255 591.54293 -387.6595 232.05422 -396.80617 0 1681600 -396.80644 -396.80644 -0.3111494 -0.59491125 -0.62773894 0.28920199 -396.80644 0 1681700 -396.80644 -396.80644 -0.0075221389 0.14402902 -0.29756812 0.13097269 -396.80644 0 1681800 -396.80644 -396.80644 0.24211801 0.39665999 0.053074736 0.27661931 -396.80644 0 1681900 -396.80644 -396.80644 0.067678704 0.12317158 0.04209994 0.037764591 -396.80644 0 1682000 -396.80644 -396.80644 0.0010641292 0.0012043257 0.00099016398 0.00099789787 -396.80644 0 1682100 -396.80644 -396.80644 4.6830309e-05 9.0199747e-06 5.1708118e-05 7.9762835e-05 -396.80644 0 1682200 -396.80644 -396.80644 8.5898581e-08 2.8681293e-07 1.5324666e-07 -1.8236385e-07 -396.80644 0 1682300 -396.80644 -396.80644 1.684225e-09 -2.5330917e-09 -1.4947121e-09 9.0804788e-09 -396.80644 0 1682334 -396.80644 -396.80644 -1.9345418e-09 -2.8999573e-09 -2.3641282e-09 -5.3954002e-10 -396.80644 0 Loop time of 1.59302 on 1 procs for 819 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.806173929 -396.806443375 -396.806443375 Force two-norm initial, final = 0.64992 3.79501e-12 Force max component initial, final = 0.516006 2.5289e-12 Final line search alpha, max atom move = 1 2.5289e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4012 | 1.4012 | 1.4012 | 0.0 | 87.96 Neigh | 0.010287 | 0.010287 | 0.010287 | 0.0 | 0.65 Comm | 0.043469 | 0.043469 | 0.043469 | 0.0 | 2.73 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.06 Other | | 0.1368 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 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 : 1682334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682334 -396.71164 -396.71164 174.16378 464.95907 -331.24706 388.77934 -396.71164 0 1682400 -396.71216 -396.71216 -3.1015719 -5.4842141 0.39224008 -4.2127418 -396.71216 0 1682500 -396.71217 -396.71217 0.10601411 0.81085772 -0.73698093 0.24416554 -396.71217 0 1682600 -396.71217 -396.71217 0.040107526 0.056669284 0.035934347 0.027718947 -396.71217 0 1682610 -396.71217 -396.71217 0.0017961552 0.10018642 -0.02942976 -0.065368193 -396.71217 0 Loop time of 0.584006 on 1 procs for 276 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 = -396.711638525 -396.712174833 -396.712174833 Force two-norm initial, final = 0.606747 0.00010812 Force max component initial, final = 0.405626 8.73875e-05 Final line search alpha, max atom move = 1 8.73875e-05 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44669 | 0.44669 | 0.44669 | 0.0 | 76.49 Neigh | 0.021997 | 0.021997 | 0.021997 | 0.0 | 3.77 Comm | 0.026677 | 0.026677 | 0.026677 | 0.0 | 4.57 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.012601 | 0.012601 | 0.012601 | 0.0 | 2.16 Other | | 0.07593 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682610 -396.58652 -396.58652 196.98592 254.00734 -260.37153 597.32195 -396.58652 0 1682700 -396.58811 -396.58811 -10.185887 -20.468075 -5.1082722 -4.9813144 -396.58811 0 1682800 -396.58812 -396.58812 -1.2448865 -4.2328156 0.36085908 0.13729689 -396.58812 0 1682900 -396.58812 -396.58812 -0.11468416 -0.082278367 -0.1131889 -0.1485852 -396.58812 0 1683000 -396.58812 -396.58812 0.21431671 0.34067871 -0.11408428 0.4163557 -396.58812 0 1683100 -396.58812 -396.58812 -8.1484579e-06 -6.0227673e-05 -3.9479773e-05 7.5262072e-05 -396.58812 0 1683200 -396.58812 -396.58812 -1.4053882e-06 -3.4036747e-06 -8.4586464e-07 3.3374686e-08 -396.58812 0 1683277 -396.58812 -396.58812 -9.4674113e-09 -4.814779e-08 3.1163208e-08 -1.1417653e-08 -396.58812 0 Loop time of 1.60964 on 1 procs for 667 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 = -396.586523528 -396.588121599 -396.588121599 Force two-norm initial, final = 0.625977 5.13038e-11 Force max component initial, final = 0.521162 4.20118e-11 Final line search alpha, max atom move = 1 4.20118e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3711 | 1.3711 | 1.3711 | 0.0 | 85.18 Neigh | 0.067934 | 0.067934 | 0.067934 | 0.0 | 4.22 Comm | 0.039534 | 0.039534 | 0.039534 | 0.0 | 2.46 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.05 Other | | 0.1302 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683277 -396.43939 -396.43939 216.54874 -13.812753 -186.60908 850.06805 -396.43939 0 1683300 -396.44312 -396.44312 -6.0397305 -11.296519 13.219127 -20.0418 -396.44312 0 1683400 -396.44367 -396.44367 -2.0957935 13.05071 -5.4719484 -13.866142 -396.44367 0 1683500 -396.44367 -396.44367 -1.1654304 -2.0190278 -0.57335538 -0.90390796 -396.44367 0 1683600 -396.44367 -396.44367 -0.24262233 -0.048767434 -0.42371377 -0.25538578 -396.44367 0 1683700 -396.44367 -396.44367 0.012518776 -1.114281 1.1160039 0.035833431 -396.44367 0 1683800 -396.44367 -396.44367 0.0027182132 -0.034337989 0.033524789 0.008967839 -396.44367 0 1683900 -396.44367 -396.44367 -0.00041768817 -0.003174117 0.0025670991 -0.00064604662 -396.44367 0 1683942 -396.44367 -396.44367 -0.010398908 -0.0080565588 -0.015912589 -0.0072275759 -396.44367 0 Loop time of 1.18936 on 1 procs for 665 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.439388195 -396.443672805 -396.443672805 Force two-norm initial, final = 0.790675 1.69278e-05 Force max component initial, final = 0.741811 1.38913e-05 Final line search alpha, max atom move = 1 1.38913e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95368 | 0.95368 | 0.95368 | 0.0 | 80.18 Neigh | 0.066424 | 0.066424 | 0.066424 | 0.0 | 5.58 Comm | 0.040285 | 0.040285 | 0.040285 | 0.0 | 3.39 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.07 Other | | 0.128 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683942 -396.28429 -396.28429 193.34492 -245.04914 -132.79872 957.88263 -396.28429 0 1684000 -396.29025 -396.29025 -32.036841 -44.914733 -49.396084 -1.7997072 -396.29025 0 1684100 -396.29047 -396.29047 -8.2304888 -11.815402 -10.604672 -2.2713922 -396.29047 0 1684200 -396.29048 -396.29048 -0.016155564 -0.18238269 -0.032822793 0.16673879 -396.29048 0 1684300 -396.29048 -396.29048 -0.079076953 0.036412873 -0.20361019 -0.070033541 -396.29048 0 1684400 -396.29048 -396.29048 6.6771294e-05 -0.0024664351 0.00015964213 0.0025071069 -396.29048 0 1684500 -396.29048 -396.29048 4.5475157e-07 5.8517788e-07 -2.9906583e-06 3.7697351e-06 -396.29048 0 1684600 -396.29048 -396.29048 -4.4208277e-08 -2.3751667e-08 -1.0022118e-07 -8.651983e-09 -396.29048 0 1684681 -396.29048 -396.29048 -1.1141575e-08 3.2562695e-09 8.7385407e-10 -3.7554848e-08 -396.29048 0 Loop time of 1.83302 on 1 procs for 739 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 = -396.284291567 -396.290478419 -396.290478419 Force two-norm initial, final = 0.907948 3.31826e-11 Force max component initial, final = 0.836135 3.27724e-11 Final line search alpha, max atom move = 1 3.27724e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5532 | 1.5532 | 1.5532 | 0.0 | 84.74 Neigh | 0.091335 | 0.091335 | 0.091335 | 0.0 | 4.98 Comm | 0.061184 | 0.061184 | 0.061184 | 0.0 | 3.34 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.05 Other | | 0.1262 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684681 -396.12922 -396.12922 160.39385 -344.40928 -73.173967 898.76478 -396.12922 0 1684700 -396.13439 -396.13439 -97.853858 -93.218034 -205.74079 5.3972529 -396.13439 0 1684800 -396.13519 -396.13519 -1.0655055 -0.43316342 -1.3996942 -1.3636588 -396.13519 0 1684900 -396.13519 -396.13519 -1.3285763 1.5282849 -2.9549216 -2.5590921 -396.13519 0 1685000 -396.13519 -396.13519 -1.405042 -0.34410271 -2.4507493 -1.4202741 -396.13519 0 1685100 -396.13519 -396.13519 -0.091426958 -0.11982308 -0.060356722 -0.09410107 -396.13519 0 1685200 -396.13519 -396.13519 -0.019397785 -0.0083475967 -0.0014516649 -0.048394095 -396.13519 0 1685300 -396.13519 -396.13519 0.0013364315 0.0021952079 0.0031270126 -0.001312926 -396.13519 0 1685400 -396.13519 -396.13519 -7.2507666e-05 -6.9389233e-05 -7.3769201e-05 -7.4364565e-05 -396.13519 0 1685483 -396.13519 -396.13519 -1.321916e-08 -2.2919428e-07 2.3504298e-07 -4.5506182e-08 -396.13519 0 Loop time of 1.19343 on 1 procs for 802 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.129220491 -396.135191363 -396.135191363 Force two-norm initial, final = 0.879515 3.13284e-10 Force max component initial, final = 0.7848 2.05287e-10 Final line search alpha, max atom move = 1 2.05287e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96725 | 0.96725 | 0.96725 | 0.0 | 81.05 Neigh | 0.076811 | 0.076811 | 0.076811 | 0.0 | 6.44 Comm | 0.039343 | 0.039343 | 0.039343 | 0.0 | 3.30 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.07 Other | | 0.109 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685483 -395.97789 -395.97789 152.25269 -340.18146 -16.781087 813.7206 -395.97789 0 1685500 -395.98242 -395.98242 -36.271588 -39.307309 -41.509147 -27.998307 -395.98242 0 1685600 -395.98322 -395.98322 4.5354231 1.5500693 10.746932 1.3092677 -395.98322 0 1685700 -395.98326 -395.98326 -6.1177879 -2.9364057 -7.0681699 -8.3487882 -395.98326 0 1685800 -395.98327 -395.98327 -3.6005832 -4.698106 -4.4679537 -1.6356899 -395.98327 0 1685900 -395.98327 -395.98327 -0.41358709 -0.34214996 -0.5850968 -0.31351451 -395.98327 0 1686000 -395.98327 -395.98327 0.00011335003 -0.0050152575 -0.0044092365 0.0097645442 -395.98327 0 1686100 -395.98327 -395.98327 0.00029736165 0.0010068357 0.0053864717 -0.0055012224 -395.98327 0 1686200 -395.98327 -395.98327 -1.294947e-07 -7.8887917e-05 7.5528714e-05 2.9707187e-06 -395.98327 0 1686300 -395.98327 -395.98327 2.2722759e-11 -5.3245436e-09 -1.5441351e-09 6.936847e-09 -395.98327 0 1686400 -395.98327 -395.98327 2.7715232e-09 2.0115788e-09 -5.0373895e-10 6.8067298e-09 -395.98327 0 1686429 -395.98327 -395.98327 -4.3743247e-09 -3.1958577e-09 -6.3822906e-09 -3.5448256e-09 -395.98327 0 Loop time of 1.53025 on 1 procs for 946 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 = -395.977893068 -395.983274929 -395.983274929 Force two-norm initial, final = 0.806833 7.29691e-12 Force max component initial, final = 0.710785 5.57604e-12 Final line search alpha, max atom move = 1 5.57604e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2192 | 1.2192 | 1.2192 | 0.0 | 79.67 Neigh | 0.12297 | 0.12297 | 0.12297 | 0.0 | 8.04 Comm | 0.045901 | 0.045901 | 0.045901 | 0.0 | 3.00 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.06 Other | | 0.141 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 129 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686429 -395.83558 -395.83558 139.26734 -300.66403 -3.8590538 722.32511 -395.83558 0 1686500 -395.84008 -395.84008 3.4547337 7.0260768 -44.768258 48.106382 -395.84008 0 1686600 -395.84015 -395.84015 -4.5761533 -6.0263354 -5.5776781 -2.1244465 -395.84015 0 1686700 -395.84015 -395.84015 -1.752851 -2.4083648 0.35821787 -3.208406 -395.84015 0 1686800 -395.84015 -395.84015 -3.4405466 -4.5142498 -8.7914934 2.9841032 -395.84015 0 1686900 -395.84015 -395.84015 0.28257058 0.33334074 0.30586467 0.20850633 -395.84015 0 1687000 -395.84015 -395.84015 0.17782597 0.19201988 0.22466401 0.11679403 -395.84015 0 1687100 -395.84015 -395.84015 0.0048910555 -0.0079112563 -0.022382194 0.044966616 -395.84015 0 1687200 -395.84015 -395.84015 -2.1118988e-08 7.0001102e-06 1.3248605e-05 -2.0312072e-05 -395.84015 0 1687247 -395.84015 -395.84015 -1.5306174e-06 -1.5898705e-06 -1.534457e-06 -1.4675248e-06 -395.84015 0 Loop time of 1.69272 on 1 procs for 818 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.835581268 -395.840152334 -395.840152334 Force two-norm initial, final = 0.71836 2.36007e-09 Force max component initial, final = 0.631174 1.39011e-09 Final line search alpha, max atom move = 1 1.39011e-09 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4723 | 1.4723 | 1.4723 | 0.0 | 86.98 Neigh | 0.050308 | 0.050308 | 0.050308 | 0.0 | 2.97 Comm | 0.060659 | 0.060659 | 0.060659 | 0.0 | 3.58 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.05 Other | | 0.1085 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 59 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 : 1687247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687247 -395.70698 -395.70698 108.74743 -263.75501 -43.573714 633.57101 -395.70698 0 1687300 -395.71046 -395.71046 11.722704 25.765999 2.0595404 7.3425737 -395.71046 0 1687400 -395.71061 -395.71061 0.017685792 0.19130081 0.78105222 -0.91929565 -395.71061 0 1687500 -395.71062 -395.71062 2.1059366 3.6457192 1.250139 1.4219517 -395.71062 0 1687600 -395.71062 -395.71062 0.11043 1.2895749 0.27355119 -1.2318361 -395.71062 0 1687700 -395.71062 -395.71062 -0.00037424023 -0.00073017931 0.00021684299 -0.00060938438 -395.71062 0 1687800 -395.71062 -395.71062 -8.3741265e-05 -0.00011005478 -8.2822335e-05 -5.8346685e-05 -395.71062 0 1687900 -395.71062 -395.71062 5.349563e-09 -1.4093366e-08 -8.8447106e-09 3.8986765e-08 -395.71062 0 1687949 -395.71062 -395.71062 7.4049159e-09 6.3934273e-09 6.162924e-09 9.6583965e-09 -395.71062 0 Loop time of 1.21208 on 1 procs for 702 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.706975007 -395.710615849 -395.710615849 Force two-norm initial, final = 0.63163 1.988e-11 Force max component initial, final = 0.55381 8.4414e-12 Final line search alpha, max atom move = 1 8.4414e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0268 | 1.0268 | 1.0268 | 0.0 | 84.72 Neigh | 0.04632 | 0.04632 | 0.04632 | 0.0 | 3.82 Comm | 0.037053 | 0.037053 | 0.037053 | 0.0 | 3.06 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.07 Other | | 0.1009 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 62 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 : 1687949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687949 -395.59609 -395.59609 66.205725 -249.67891 -104.26056 552.55665 -395.59609 0 1688000 -395.59863 -395.59863 -9.9399789 -6.4564692 -3.3473664 -20.016101 -395.59863 0 1688100 -395.59878 -395.59878 3.9193531 6.8155945 6.7781496 -1.8356849 -395.59878 0 1688200 -395.59878 -395.59878 5.9526187 2.8986925 9.351114 5.6080495 -395.59878 0 1688300 -395.59879 -395.59879 4.3442388 3.8819915 4.7215678 4.4291571 -395.59879 0 1688400 -395.59881 -395.59881 -0.27294668 -0.22775374 0.17559503 -0.76668133 -395.59881 0 1688500 -395.59881 -395.59881 0.014198291 -0.1698014 0.12043306 0.091963218 -395.59881 0 1688600 -395.59881 -395.59881 0.46424823 0.38323088 0.57888796 0.43062585 -395.59881 0 1688700 -395.59881 -395.59881 -0.01059428 -0.08196476 -0.028670331 0.07885225 -395.59881 0 1688800 -395.59881 -395.59881 -2.9919771e-05 0.00060961799 -0.00026960364 -0.00042977366 -395.59881 0 1688879 -395.59881 -395.59881 6.1474472e-07 4.5084096e-06 -5.5892064e-06 2.925031e-06 -395.59881 0 Loop time of 1.96359 on 1 procs for 930 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.596090714 -395.598810104 -395.598810104 Force two-norm initial, final = 0.561733 8.72939e-09 Force max component initial, final = 0.483146 4.88832e-09 Final line search alpha, max atom move = 1 4.88832e-09 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7098 | 1.7098 | 1.7098 | 0.0 | 87.08 Neigh | 0.08527 | 0.08527 | 0.08527 | 0.0 | 4.34 Comm | 0.049555 | 0.049555 | 0.049555 | 0.0 | 2.52 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.06 Other | | 0.1176 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688879 -395.50601 -395.50601 4.6382706 -289.65932 -159.86242 463.43655 -395.50601 0 1688900 -395.50749 -395.50749 8.4704527 -4.811346 11.733715 18.488989 -395.50749 0 1689000 -395.5078 -395.5078 1.3193868 0.35177037 2.617733 0.98865717 -395.5078 0 1689100 -395.5078 -395.5078 0.71863888 1.861336 -0.53814882 0.83272942 -395.5078 0 1689200 -395.5078 -395.5078 -0.10382821 0.24090289 -0.41185494 -0.14053258 -395.5078 0 1689300 -395.5078 -395.5078 -0.055949673 -0.073588066 -0.064206765 -0.030054187 -395.5078 0 1689400 -395.5078 -395.5078 1.3637207e-05 -0.00034418195 0.00030878022 7.631335e-05 -395.5078 0 1689500 -395.5078 -395.5078 5.609206e-06 4.7203155e-06 6.1702147e-06 5.9370877e-06 -395.5078 0 1689600 -395.5078 -395.5078 -3.0985444e-07 7.4653509e-07 8.7521401e-07 -2.5513124e-06 -395.5078 0 1689686 -395.5078 -395.5078 3.7259999e-09 1.2401658e-08 1.3253891e-09 -2.5490471e-09 -395.5078 0 Loop time of 1.51409 on 1 procs for 807 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.506012624 -395.507799137 -395.507799137 Force two-norm initial, final = 0.513013 1.55389e-11 Force max component initial, final = 0.405331 1.08507e-11 Final line search alpha, max atom move = 1 1.08507e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3111 | 1.3111 | 1.3111 | 0.0 | 86.59 Neigh | 0.052295 | 0.052295 | 0.052295 | 0.0 | 3.45 Comm | 0.041684 | 0.041684 | 0.041684 | 0.0 | 2.75 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.06 Other | | 0.1079 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1689686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689686 -395.43767 -395.43767 -84.272265 -419.68953 -175.02121 341.89395 -395.43767 0 1689700 -395.43833 -395.43833 -14.079808 1.3473583 -30.36409 -13.222693 -395.43833 0 1689800 -395.43854 -395.43854 14.163995 32.591018 6.2400708 3.660895 -395.43854 0 1689900 -395.43856 -395.43856 2.7831679 2.4144914 3.8346589 2.1003534 -395.43856 0 1690000 -395.43856 -395.43856 0.53738543 0.79669584 0.15857922 0.65688122 -395.43856 0 1690100 -395.43856 -395.43856 -0.021780267 -0.026325345 -0.038285738 -0.00072971825 -395.43856 0 1690200 -395.43856 -395.43856 -0.0062086546 -0.003712687 -0.0070843771 -0.0078288997 -395.43856 0 1690300 -395.43856 -395.43856 -0.00027120783 -8.7710508e-05 -0.00029719882 -0.00042871417 -395.43856 0 1690400 -395.43856 -395.43856 3.507368e-06 6.5303493e-06 4.2810446e-06 -2.8928998e-07 -395.43856 0 1690500 -395.43856 -395.43856 8.7316281e-09 5.4173368e-08 3.2637274e-08 -6.0615758e-08 -395.43856 0 1690555 -395.43856 -395.43856 1.2821646e-10 -1.5624662e-08 6.5826182e-10 1.535105e-08 -395.43856 0 Loop time of 1.20233 on 1 procs for 869 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 = -395.437671962 -395.438556194 -395.438556194 Force two-norm initial, final = 0.503814 1.95445e-11 Force max component initial, final = 0.367143 1.36727e-11 Final line search alpha, max atom move = 1 1.36727e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99019 | 0.99019 | 0.99019 | 0.0 | 82.36 Neigh | 0.0779 | 0.0779 | 0.0779 | 0.0 | 6.48 Comm | 0.027284 | 0.027284 | 0.027284 | 0.0 | 2.27 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.07 Other | | 0.106 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 96 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690555 -395.38996 -395.38996 -140.32826 -485.82172 -148.79349 213.63042 -395.38996 0 1690600 -395.39025 -395.39025 32.918827 23.259102 22.917347 52.580032 -395.39025 0 1690700 -395.39029 -395.39029 -0.63430349 -0.98329249 0.75471318 -1.6743312 -395.39029 0 1690800 -395.39029 -395.39029 -0.27083666 -0.30998122 -0.25962396 -0.24290481 -395.39029 0 1690900 -395.39029 -395.39029 -0.0009394066 0.0038143306 0.0058526927 -0.012485243 -395.39029 0 1691000 -395.39029 -395.39029 -4.5134661e-06 -4.6050436e-06 -4.7071568e-06 -4.2281978e-06 -395.39029 0 1691100 -395.39029 -395.39029 3.3780534e-09 -3.2992316e-08 1.1488503e-08 3.1637974e-08 -395.39029 0 1691112 -395.39029 -395.39029 -1.2262422e-09 2.0606439e-09 -1.8746214e-09 -3.8647489e-09 -395.39029 0 Loop time of 0.560179 on 1 procs for 557 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.389962796 -395.390286909 -395.390286909 Force two-norm initial, final = 0.483786 6.13269e-12 Force max component initial, final = 0.425031 3.38032e-12 Final line search alpha, max atom move = 1 3.38032e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47271 | 0.47271 | 0.47271 | 0.0 | 84.39 Neigh | 0.022487 | 0.022487 | 0.022487 | 0.0 | 4.01 Comm | 0.016335 | 0.016335 | 0.016335 | 0.0 | 2.92 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.09 Other | | 0.048 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 46 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 : 1691112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691112 -395.36369 -395.36369 -99.099988 -321.44775 -90.758665 114.90645 -395.36369 0 1691200 -395.36378 -395.36378 0.27733035 -8.8611458 4.8655469 4.82759 -395.36378 0 1691300 -395.36378 -395.36378 1.2013175 0.10466544 1.7335107 1.7657764 -395.36378 0 1691400 -395.36378 -395.36378 0.55903731 1.3547314 -0.2164521 0.53883261 -395.36378 0 1691500 -395.36378 -395.36378 0.0023831435 0.0044566722 0.0020813962 0.00061136213 -395.36378 0 1691600 -395.36378 -395.36378 0.00025040141 0.001470884 -5.7632468e-05 -0.00066204732 -395.36378 0 1691700 -395.36378 -395.36378 -8.3981532e-07 -5.422098e-07 -2.3996727e-07 -1.7372689e-06 -395.36378 0 1691800 -395.36378 -395.36378 -4.4331824e-08 -3.7506891e-08 -5.9256722e-08 -3.6231859e-08 -395.36378 0 1691900 -395.36378 -395.36378 3.2667332e-09 4.7995902e-09 4.5858342e-10 4.542026e-09 -395.36378 0 1691910 -395.36378 -395.36378 1.5726156e-09 -3.9022168e-09 1.9472366e-09 6.6728269e-09 -395.36378 0 Loop time of 0.858187 on 1 procs for 798 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.363686866 -395.36378131 -395.36378131 Force two-norm initial, final = 0.30952 7.2092e-12 Force max component initial, final = 0.281222 5.83685e-12 Final line search alpha, max atom move = 1 5.83685e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74006 | 0.74006 | 0.74006 | 0.0 | 86.24 Neigh | 0.011647 | 0.011647 | 0.011647 | 0.0 | 1.36 Comm | 0.02207 | 0.02207 | 0.02207 | 0.0 | 2.57 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.09 Other | | 0.08349 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 1691910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691910 -395.36058 -395.36058 -12.840542 -37.572171 -14.539353 13.589897 -395.36058 0 1692000 -395.36059 -395.36059 -0.34335176 -1.0996248 0.26201207 -0.19244259 -395.36059 0 1692100 -395.36059 -395.36059 1.1652957 0.76189172 1.8201713 0.91382404 -395.36059 0 1692200 -395.3606 -395.3606 0.92771536 0.90421614 1.0998067 0.77912327 -395.3606 0 1692300 -395.3606 -395.3606 0.49246855 -0.077749533 0.53311185 1.0220433 -395.3606 0 1692400 -395.3606 -395.3606 0.0063045751 0.019275251 0.002744881 -0.0031064063 -395.3606 0 1692500 -395.3606 -395.3606 -0.00078401268 -0.00051336874 -0.0011386944 -0.00069997489 -395.3606 0 1692600 -395.3606 -395.3606 2.9936008e-06 3.0714142e-06 -7.0420234e-07 6.6135904e-06 -395.3606 0 1692700 -395.3606 -395.3606 -1.7475095e-07 -1.546115e-07 -2.0433074e-07 -1.653106e-07 -395.3606 0 1692720 -395.3606 -395.3606 -2.4274318e-07 -3.0294032e-07 -1.8567307e-07 -2.3961616e-07 -395.3606 0 Loop time of 1.40884 on 1 procs for 810 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.360582988 -395.360595297 -395.360595297 Force two-norm initial, final = 0.0377455 3.75321e-10 Force max component initial, final = 0.0328695 2.65027e-10 Final line search alpha, max atom move = 1 2.65027e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2373 | 1.2373 | 1.2373 | 0.0 | 87.82 Neigh | 0.005686 | 0.005686 | 0.005686 | 0.0 | 0.40 Comm | 0.035068 | 0.035068 | 0.035068 | 0.0 | 2.49 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.06 Other | | 0.1297 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692720 -395.38118 -395.38118 70.862315 254.87687 63.920138 -106.21006 -395.38118 0 1692800 -395.38126 -395.38126 -5.2989063 -9.5837774 4.5378079 -10.85075 -395.38126 0 1692900 -395.38126 -395.38126 -0.054789499 -1.008385 1.7861018 -0.94208525 -395.38126 0 1693000 -395.38126 -395.38126 0.0050357539 0.12090211 0.062047112 -0.16784196 -395.38126 0 1693100 -395.38126 -395.38126 0.0042264829 -0.0091351449 0.023103027 -0.0012884337 -395.38126 0 1693200 -395.38126 -395.38126 -0.0013483235 0.00088401548 -0.0040331487 -0.00089583724 -395.38126 0 1693300 -395.38126 -395.38126 -0.00020471107 -0.00047073297 -0.00041578669 0.00027238646 -395.38126 0 1693376 -395.38126 -395.38126 -4.8323236e-08 8.9954845e-07 -5.9766373e-07 -4.4685443e-07 -395.38126 0 Loop time of 1.03294 on 1 procs for 656 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.381183181 -395.381261073 -395.381261073 Force two-norm initial, final = 0.24844 4.22132e-09 Force max component initial, final = 0.222975 9.11058e-10 Final line search alpha, max atom move = 1 9.11058e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86144 | 0.86144 | 0.86144 | 0.0 | 83.40 Neigh | 0.047364 | 0.047364 | 0.047364 | 0.0 | 4.59 Comm | 0.0349 | 0.0349 | 0.0349 | 0.0 | 3.38 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.06 Other | | 0.08845 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 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 : 1693376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693376 -395.42482 -395.42482 107.07943 449.3076 129.02753 -257.09684 -395.42482 0 1693400 -395.42508 -395.42508 0.19257306 12.869071 -7.6357799 -4.6555722 -395.42508 0 1693500 -395.42517 -395.42517 12.860763 9.5008012 11.583022 17.498465 -395.42517 0 1693600 -395.42518 -395.42518 -0.80180179 -1.0506921 0.19404087 -1.5487542 -395.42518 0 1693700 -395.42518 -395.42518 -2.2741205 -3.1510626 -2.5058812 -1.1654176 -395.42518 0 1693800 -395.42518 -395.42518 1.6351341 1.5774414 1.8210053 1.5069556 -395.42518 0 1693900 -395.42518 -395.42518 -0.0066613767 0.0020426466 -0.028677071 0.006650294 -395.42518 0 1693901 -395.42518 -395.42518 0.061091744 0.074381656 0.030033905 0.078859672 -395.42518 0 Loop time of 0.710087 on 1 procs for 525 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.424820713 -395.425182336 -395.425182336 Force two-norm initial, final = 0.468272 9.90533e-05 Force max component initial, final = 0.393075 6.90065e-05 Final line search alpha, max atom move = 1 6.90065e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56881 | 0.56881 | 0.56881 | 0.0 | 80.10 Neigh | 0.046282 | 0.046282 | 0.046282 | 0.0 | 6.52 Comm | 0.016839 | 0.016839 | 0.016839 | 0.0 | 2.37 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.07 Other | | 0.07751 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693901 -395.49108 -395.49108 46.094343 426.92076 167.77721 -456.41494 -395.49108 0 1694000 -395.49216 -395.49216 7.920839 -1.8261537 6.362699 19.225972 -395.49216 0 1694100 -395.49216 -395.49216 0.68032879 3.9078144 -0.12976083 -1.7370672 -395.49216 0 1694200 -395.49217 -395.49217 -0.89316441 -1.6061782 0.23198676 -1.3053018 -395.49217 0 1694300 -395.49217 -395.49217 0.592364 0.68724001 0.7599004 0.3299516 -395.49217 0 1694400 -395.49217 -395.49217 -0.013932631 -0.019979338 -0.0041407042 -0.017677851 -395.49217 0 1694500 -395.49217 -395.49217 0.0018089702 0.00015740331 0.00046216433 0.0048073428 -395.49217 0 1694600 -395.49217 -395.49217 -2.0840047e-05 9.8625639e-05 -7.8293904e-05 -8.2851878e-05 -395.49217 0 1694700 -395.49217 -395.49217 5.5021659e-07 1.3560138e-06 1.2510457e-06 -9.5640969e-07 -395.49217 0 1694800 -395.49217 -395.49217 -2.0169721e-09 -2.0129887e-09 4.572831e-10 -4.4952108e-09 -395.49217 0 1694900 -395.49217 -395.49217 -6.0438784e-09 -3.8536927e-09 -1.0803866e-08 -3.4740768e-09 -395.49217 0 1694925 -395.49217 -395.49217 4.0183999e-09 8.1429234e-10 2.2573549e-09 8.9835526e-09 -395.49217 0 Loop time of 1.49914 on 1 procs for 1024 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 = -395.491079921 -395.492165343 -395.492165343 Force two-norm initial, final = 0.571271 8.30018e-12 Force max component initial, final = 0.39929 7.86124e-12 Final line search alpha, max atom move = 1 7.86124e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.346 | 1.346 | 1.346 | 0.0 | 89.78 Neigh | 0.025232 | 0.025232 | 0.025232 | 0.0 | 1.68 Comm | 0.030642 | 0.030642 | 0.030642 | 0.0 | 2.04 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.07 Other | | 0.09606 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694925 -395.58175 -395.58175 -78.052515 256.13462 171.9983 -662.29046 -395.58175 0 1695000 -395.58405 -395.58405 -1.8354188 -0.5562176 0.31444126 -5.2644802 -395.58405 0 1695100 -395.58406 -395.58406 -1.842533 -0.78270594 0.32861907 -5.0735121 -395.58406 0 1695200 -395.58406 -395.58406 -1.064943 -0.47391557 -1.402497 -1.3184163 -395.58406 0 1695300 -395.58406 -395.58406 0.00097424852 0.024307339 -0.03206167 0.010677077 -395.58406 0 1695400 -395.58406 -395.58406 0.0013689419 -0.019090011 -0.006139253 0.02933609 -395.58406 0 1695500 -395.58406 -395.58406 5.5541067e-07 8.5710211e-05 -3.568745e-05 -4.835653e-05 -395.58406 0 1695600 -395.58406 -395.58406 -2.3542562e-06 -4.7923867e-06 -4.0160852e-06 1.7457035e-06 -395.58406 0 1695700 -395.58406 -395.58406 -1.7460952e-08 1.9602912e-08 -2.2527493e-07 1.5328916e-07 -395.58406 0 1695800 -395.58406 -395.58406 -7.6584565e-09 -2.0183109e-08 -5.75917e-09 2.966909e-09 -395.58406 0 1695832 -395.58406 -395.58406 2.4250099e-09 2.9091718e-09 1.6972445e-10 4.1961336e-09 -395.58406 0 Loop time of 1.58266 on 1 procs for 907 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.581746419 -395.584059282 -395.584059282 Force two-norm initial, final = 0.651359 4.79672e-12 Force max component initial, final = 0.579336 3.67134e-12 Final line search alpha, max atom move = 1 3.67134e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3906 | 1.3906 | 1.3906 | 0.0 | 87.87 Neigh | 0.028491 | 0.028491 | 0.028491 | 0.0 | 1.80 Comm | 0.026575 | 0.026575 | 0.026575 | 0.0 | 1.68 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.06 Other | | 0.1359 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695832 -395.69778 -395.69778 -157.78629 178.76414 137.23392 -789.35693 -395.69778 0 1695900 -395.70107 -395.70107 -13.900147 -23.868418 -15.272885 -2.5591382 -395.70107 0 1696000 -395.70115 -395.70115 3.4831185 4.3174091 0.16247779 5.9694686 -395.70115 0 1696100 -395.70115 -395.70115 -3.2388472 -1.8994261 -2.0562247 -5.7608908 -395.70115 0 1696200 -395.70115 -395.70115 -0.25803143 -0.28040608 -0.2445166 -0.24917162 -395.70115 0 1696300 -395.70115 -395.70115 -0.025018741 0.11752219 -0.026167921 -0.16641049 -395.70115 0 1696400 -395.70115 -395.70115 -0.00056149542 -0.00041087513 -0.00063259761 -0.00064101353 -395.70115 0 1696500 -395.70115 -395.70115 -4.3754909e-07 9.8973567e-07 1.2983812e-06 -3.6007642e-06 -395.70115 0 1696600 -395.70115 -395.70115 -3.7061314e-08 -1.2843499e-07 3.0368368e-08 -1.3117322e-08 -395.70115 0 1696700 -395.70115 -395.70115 -4.4476262e-10 4.657773e-09 -3.0866375e-09 -2.9054234e-09 -395.70115 0 1696766 -395.70115 -395.70115 -6.0995371e-09 -2.82244e-09 -2.9039933e-09 -1.2572178e-08 -395.70115 0 Loop time of 1.11125 on 1 procs for 934 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 = -395.69777689 -395.701150462 -395.701150462 Force two-norm initial, final = 0.737091 1.18317e-11 Force max component initial, final = 0.69032 1.09968e-11 Final line search alpha, max atom move = 1 1.09968e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95708 | 0.95708 | 0.95708 | 0.0 | 86.13 Neigh | 0.041064 | 0.041064 | 0.041064 | 0.0 | 3.70 Comm | 0.028313 | 0.028313 | 0.028313 | 0.0 | 2.55 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.08 Other | | 0.08371 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696766 -395.83596 -395.83596 -191.17809 192.68046 79.749151 -845.96388 -395.83596 0 1696800 -395.83963 -395.83963 -2.7751182 -53.078397 71.258465 -26.505423 -395.83963 0 1696900 -395.83998 -395.83998 -6.0302892 10.566008 -20.356018 -8.3008576 -395.83998 0 1697000 -395.83998 -395.83998 -1.0798306 -1.7080048 -3.5553234 2.0238365 -395.83998 0 1697100 -395.83999 -395.83999 -0.5138676 0.98204367 -0.27209772 -2.2515487 -395.83999 0 1697200 -395.83999 -395.83999 0.10328607 0.029830471 0.62412104 -0.34409328 -395.83999 0 1697300 -395.83999 -395.83999 0.012768307 0.011878402 0.016222734 0.010203785 -395.83999 0 1697400 -395.83999 -395.83999 0.00018706322 5.7080018e-05 0.0002037842 0.00030032545 -395.83999 0 1697500 -395.83999 -395.83999 9.9139006e-06 9.0276765e-06 1.0011422e-05 1.0702604e-05 -395.83999 0 1697600 -395.83999 -395.83999 9.9686058e-09 -1.467681e-08 3.6279096e-08 8.3035312e-09 -395.83999 0 1697647 -395.83999 -395.83999 -2.6362929e-09 -5.4689655e-09 -5.2625381e-09 2.8226251e-09 -395.83999 0 Loop time of 0.92043 on 1 procs for 881 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.835955731 -395.839985716 -395.839985716 Force two-norm initial, final = 0.78726 7.34944e-12 Force max component initial, final = 0.739605 4.7792e-12 Final line search alpha, max atom move = 1 4.7792e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.765 | 0.765 | 0.765 | 0.0 | 83.11 Neigh | 0.048112 | 0.048112 | 0.048112 | 0.0 | 5.23 Comm | 0.027765 | 0.027765 | 0.027765 | 0.0 | 3.02 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.09 Other | | 0.07846 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697647 -395.98999 -395.98999 -194.68053 251.0632 28.136283 -863.24108 -395.98999 0 1697700 -395.99429 -395.99429 2.52657 -31.29994 3.4822322 35.397418 -395.99429 0 1697800 -395.99439 -395.99439 2.4561325 5.4133888 0.75953591 1.1954728 -395.99439 0 1697900 -395.9944 -395.9944 2.7994361 2.7827072 -0.99155237 6.6071535 -395.9944 0 1698000 -395.9944 -395.9944 6.2279459 15.743792 1.4223619 1.5176839 -395.9944 0 1698100 -395.9944 -395.9944 -0.080165138 -0.030759479 -0.10844806 -0.10128788 -395.9944 0 1698200 -395.9944 -395.9944 2.644605e-06 0.00010234091 -0.00023021496 0.00013580787 -395.9944 0 1698300 -395.9944 -395.9944 5.6678122e-09 5.2139979e-08 4.3240185e-08 -7.8376727e-08 -395.9944 0 1698400 -395.9944 -395.9944 2.1218472e-08 -1.0729694e-07 3.1389334e-08 1.3956302e-07 -395.9944 0 1698439 -395.9944 -395.9944 1.6688875e-09 1.320801e-09 8.3433437e-10 2.851527e-09 -395.9944 0 Loop time of 1.51947 on 1 procs for 792 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 = -395.989985156 -395.994401121 -395.994401121 Force two-norm initial, final = 0.816828 3.23605e-12 Force max component initial, final = 0.754491 2.49271e-12 Final line search alpha, max atom move = 1 2.49271e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2454 | 1.2454 | 1.2454 | 0.0 | 81.96 Neigh | 0.04109 | 0.04109 | 0.04109 | 0.0 | 2.70 Comm | 0.098281 | 0.098281 | 0.098281 | 0.0 | 6.47 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.06 Other | | 0.1337 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 52 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 : 1698439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698439 -396.15213 -396.15213 -186.02606 315.647 5.4692386 -879.19441 -396.15213 0 1698500 -396.1566 -396.1566 20.434164 106.06871 -56.382693 11.616478 -396.1566 0 1698600 -396.15682 -396.15682 12.825057 -12.799631 7.9065896 43.368212 -396.15682 0 1698700 -396.15685 -396.15685 1.677038 -0.63290696 3.9478297 1.7161913 -396.15685 0 1698800 -396.15685 -396.15685 0.11295395 -0.17919238 0.14604178 0.37201246 -396.15685 0 1698900 -396.15685 -396.15685 0.32728679 -0.16400653 0.27571356 0.87015334 -396.15685 0 1699000 -396.15685 -396.15685 0.099699738 0.18110263 -0.11570003 0.23369662 -396.15685 0 1699100 -396.15685 -396.15685 0.08368794 0.054318692 0.12636383 0.070381299 -396.15685 0 1699200 -396.15685 -396.15685 0.0039373872 -0.0085943279 0.045555006 -0.025148516 -396.15685 0 1699300 -396.15685 -396.15685 6.9904173e-06 -0.00035325139 0.00032863925 4.5583392e-05 -396.15685 0 1699400 -396.15685 -396.15685 -3.936052e-09 -7.3087878e-08 1.0930515e-07 -4.8025423e-08 -396.15685 0 1699500 -396.15685 -396.15685 -9.6937146e-10 1.9445969e-09 -2.367302e-09 -2.4854092e-09 -396.15685 0 1699584 -396.15685 -396.15685 -2.6516155e-09 -1.5242049e-09 -3.5997023e-09 -2.8309393e-09 -396.15685 0 Loop time of 1.60665 on 1 procs for 1145 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 = -396.152125367 -396.156848078 -396.156848078 Force two-norm initial, final = 0.850086 4.88066e-12 Force max component initial, final = 0.768237 3.14505e-12 Final line search alpha, max atom move = 1 3.14505e-12 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3407 | 1.3407 | 1.3407 | 0.0 | 83.45 Neigh | 0.07245 | 0.07245 | 0.07245 | 0.0 | 4.51 Comm | 0.061276 | 0.061276 | 0.061276 | 0.0 | 3.81 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.07 Other | | 0.1309 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 150 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699584 -396.31457 -396.31457 -193.07468 342.31186 23.785283 -945.32118 -396.31457 0 1699600 -396.3189 -396.3189 -109.37001 60.023992 -277.45615 -110.67787 -396.3189 0 1699700 -396.31982 -396.31982 -2.5211609 -3.9886719 -5.6874576 2.1126467 -396.31982 0 1699800 -396.31984 -396.31984 0.45359072 -1.4671792 0.20439529 2.6235561 -396.31984 0 1699900 -396.31984 -396.31984 0.3874521 0.92754957 0.17623396 0.058572761 -396.31984 0 1700000 -396.31984 -396.31984 0.027967216 0.036627648 0.023604717 0.023669283 -396.31984 0 1700100 -396.31984 -396.31984 0.0010542232 0.0014267784 0.00078843118 0.00094746008 -396.31984 0 1700200 -396.31984 -396.31984 4.477895e-06 6.433353e-06 3.2797257e-06 3.7206061e-06 -396.31984 0 1700300 -396.31984 -396.31984 8.8660101e-08 2.6631452e-07 5.9265084e-07 -5.9298506e-07 -396.31984 0 1700400 -396.31984 -396.31984 -9.9129729e-10 1.412263e-08 -1.0585477e-08 -6.5110446e-09 -396.31984 0 1700500 -396.31984 -396.31984 2.2287309e-09 1.4815387e-09 1.7109991e-09 3.4936549e-09 -396.31984 0 1700502 -396.31984 -396.31984 9.8866973e-10 3.7737977e-09 2.4011943e-09 -3.2089828e-09 -396.31984 0 Loop time of 1.33456 on 1 procs for 918 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 = -396.314574248 -396.319842368 -396.319842368 Force two-norm initial, final = 0.913117 5.11007e-12 Force max component initial, final = 0.825835 3.29492e-12 Final line search alpha, max atom move = 1 3.29492e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1208 | 1.1208 | 1.1208 | 0.0 | 83.98 Neigh | 0.060877 | 0.060877 | 0.060877 | 0.0 | 4.56 Comm | 0.027842 | 0.027842 | 0.027842 | 0.0 | 2.09 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.07 Other | | 0.124 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700502 -396.47159 -396.47159 -253.0776 274.10334 56.572478 -1089.9086 -396.47159 0 1700600 -396.47767 -396.47767 -32.245741 -81.304779 41.474938 -56.90738 -396.47767 0 1700700 -396.47787 -396.47787 1.6551018 -0.65054924 3.1355912 2.4802634 -396.47787 0 1700800 -396.47787 -396.47787 0.38102813 0.17009453 1.3043636 -0.33137379 -396.47787 0 1700900 -396.47787 -396.47787 0.34595426 0.52112784 0.41848393 0.098251008 -396.47787 0 1701000 -396.47787 -396.47787 -0.0034149114 -0.0055268057 -0.0024257244 -0.0022922039 -396.47787 0 1701100 -396.47787 -396.47787 2.8676844e-06 -1.9178239e-06 3.434927e-06 7.08595e-06 -396.47787 0 1701200 -396.47787 -396.47787 2.7268159e-07 1.2283432e-06 7.7465045e-07 -1.1849489e-06 -396.47787 0 1701247 -396.47787 -396.47787 -5.9526878e-07 -5.5456835e-07 -6.6991761e-07 -5.6132037e-07 -396.47787 0 Loop time of 0.736953 on 1 procs for 745 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 = -396.471589342 -396.47786927 -396.47786927 Force two-norm initial, final = 1.01703 9.27232e-10 Force max component initial, final = 0.951943 5.84986e-10 Final line search alpha, max atom move = 1 5.84986e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59534 | 0.59534 | 0.59534 | 0.0 | 80.78 Neigh | 0.05299 | 0.05299 | 0.05299 | 0.0 | 7.19 Comm | 0.023366 | 0.023366 | 0.023366 | 0.0 | 3.17 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.10 Other | | 0.06438 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701247 -396.62024 -396.62024 -351.05125 64.295643 66.867199 -1184.3166 -396.62024 0 1701300 -396.62628 -396.62628 -34.756804 -152.96046 -4.0956785 52.785728 -396.62628 0 1701400 -396.62648 -396.62648 -0.51779138 -0.9351394 -0.87381027 0.25557554 -396.62648 0 1701500 -396.62648 -396.62648 -0.3544287 -0.57858415 -0.1352692 -0.34943275 -396.62648 0 1701600 -396.62648 -396.62648 0.010618839 -0.32361763 0.17101383 0.18446032 -396.62648 0 1701646 -396.62648 -396.62648 0.051797923 0.15268318 0.11587491 -0.11316432 -396.62648 0 Loop time of 0.511767 on 1 procs for 399 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.620244063 -396.626479544 -396.626479544 Force two-norm initial, final = 1.07015 0.000197891 Force max component initial, final = 1.03413 0.000133251 Final line search alpha, max atom move = 1 0.000133251 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42519 | 0.42519 | 0.42519 | 0.0 | 83.08 Neigh | 0.032045 | 0.032045 | 0.032045 | 0.0 | 6.26 Comm | 0.012914 | 0.012914 | 0.012914 | 0.0 | 2.52 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.07 Other | | 0.04116 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701646 -396.75284 -396.75284 -355.51654 -207.89122 110.77446 -969.43285 -396.75284 0 1701700 -396.75599 -396.75599 62.979432 40.428311 98.910243 49.599744 -396.75599 0 1701800 -396.75608 -396.75608 -13.9243 -36.486653 1.7269822 -7.0132296 -396.75608 0 1701900 -396.75608 -396.75608 -0.93083146 -1.1624511 -1.8333549 0.20331158 -396.75608 0 1702000 -396.75608 -396.75608 -2.0216112 -2.6351109 -1.7754438 -1.654279 -396.75608 0 1702100 -396.75608 -396.75608 -0.07580455 -0.038238877 -0.064137522 -0.12503725 -396.75608 0 1702200 -396.75608 -396.75608 -0.0002960933 -0.0013974861 -0.0029052932 0.0034144994 -396.75608 0 1702300 -396.75608 -396.75608 1.6851926e-06 4.0713051e-06 1.1119154e-05 -1.0134881e-05 -396.75608 0 1702400 -396.75608 -396.75608 -3.8073446e-08 -3.3346722e-08 -4.8499337e-08 -3.2374278e-08 -396.75608 0 1702485 -396.75608 -396.75608 -1.1506287e-08 -1.8756234e-08 -1.4357114e-08 -1.4055127e-09 -396.75608 0 Loop time of 1.03964 on 1 procs for 839 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 = -396.752844073 -396.756079721 -396.756079721 Force two-norm initial, final = 0.892989 2.07845e-11 Force max component initial, final = 0.846249 1.63689e-11 Final line search alpha, max atom move = 1 1.63689e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86932 | 0.86932 | 0.86932 | 0.0 | 83.62 Neigh | 0.031603 | 0.031603 | 0.031603 | 0.0 | 3.04 Comm | 0.025048 | 0.025048 | 0.025048 | 0.0 | 2.41 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.08 Other | | 0.1127 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702485 -396.85483 -396.85483 -279.83355 -422.46292 200.16933 -617.20706 -396.85483 0 1702500 -396.85559 -396.85559 46.729067 5.5796396 34.360009 100.24755 -396.85559 0 1702600 -396.85589 -396.85589 2.4821695 3.8719724 1.8441797 1.7303564 -396.85589 0 1702700 -396.85589 -396.85589 -0.24891004 -0.47193813 -0.93915261 0.66436062 -396.85589 0 1702800 -396.85589 -396.85589 -0.082587357 -0.069478301 -0.12932421 -0.04895956 -396.85589 0 1702900 -396.85589 -396.85589 -0.002419005 0.042846367 0.016753505 -0.066856887 -396.85589 0 1703000 -396.85589 -396.85589 1.6912106e-05 1.9074082e-05 2.2537948e-05 9.1242876e-06 -396.85589 0 1703100 -396.85589 -396.85589 6.5449651e-08 7.6305127e-07 1.3711825e-06 -1.9378848e-06 -396.85589 0 1703200 -396.85589 -396.85589 3.5885679e-08 7.3899683e-08 -6.9494266e-09 4.0706782e-08 -396.85589 0 1703300 -396.85589 -396.85589 -7.9962266e-09 -1.9304635e-08 -4.0122652e-10 -4.2828184e-09 -396.85589 0 1703311 -396.85589 -396.85589 -1.0282394e-08 -3.7564703e-09 -1.2772652e-08 -1.4318059e-08 -396.85589 0 Loop time of 1.06217 on 1 procs for 826 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.854831073 -396.855894294 -396.855894294 Force two-norm initial, final = 0.683671 1.72639e-11 Force max component initial, final = 0.538653 1.24965e-11 Final line search alpha, max atom move = 1 1.24965e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90152 | 0.90152 | 0.90152 | 0.0 | 84.88 Neigh | 0.025477 | 0.025477 | 0.025477 | 0.0 | 2.40 Comm | 0.040416 | 0.040416 | 0.040416 | 0.0 | 3.81 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.08 Other | | 0.09372 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 54 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 : 1703311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703311 -396.92258 -396.92258 -212.43962 -555.63043 268.93878 -350.62722 -396.92258 0 1703400 -396.92296 -396.92296 -14.086957 -16.134169 -14.790503 -11.336199 -396.92296 0 1703500 -396.92296 -396.92296 -0.27354275 -0.64178907 -0.2541254 0.075286237 -396.92296 0 1703600 -396.92296 -396.92296 -0.34945716 -0.35764883 -0.3573628 -0.33335984 -396.92296 0 1703700 -396.92296 -396.92296 0.024000022 -0.060265551 0.080050743 0.052214874 -396.92296 0 1703800 -396.92296 -396.92296 -0.0064403143 -0.0083161706 -0.00045252828 -0.010552244 -396.92296 0 1703900 -396.92296 -396.92296 7.2564813e-06 -8.4577631e-06 1.6045577e-06 2.8622649e-05 -396.92296 0 1704000 -396.92296 -396.92296 -4.1524101e-07 5.2001629e-06 -1.5300305e-06 -4.9158554e-06 -396.92296 0 1704100 -396.92296 -396.92296 4.8719708e-09 7.1973709e-09 2.787449e-09 4.6310925e-09 -396.92296 0 1704123 -396.92296 -396.92296 -1.2987203e-09 2.9840999e-09 -1.411556e-09 -5.4687049e-09 -396.92296 0 Loop time of 1.14789 on 1 procs for 812 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 = -396.922575602 -396.922960281 -396.922960281 Force two-norm initial, final = 0.621067 8.53717e-12 Force max component initial, final = 0.484827 4.77173e-12 Final line search alpha, max atom move = 1 4.77173e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99119 | 0.99119 | 0.99119 | 0.0 | 86.35 Neigh | 0.014274 | 0.014274 | 0.014274 | 0.0 | 1.24 Comm | 0.025647 | 0.025647 | 0.025647 | 0.0 | 2.23 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.08 Other | | 0.1157 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1704123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704123 -396.96005 -396.96005 -136.002 -578.74616 327.31438 -156.57423 -396.96005 0 1704200 -396.96024 -396.96024 5.1049933 7.3046735 -0.27751279 8.2878193 -396.96024 0 1704300 -396.96025 -396.96025 -0.2921512 0.50208768 -0.37753147 -1.0010098 -396.96025 0 1704400 -396.96025 -396.96025 -0.0011222719 0.16416219 -0.0069778076 -0.1605512 -396.96025 0 1704500 -396.96025 -396.96025 -3.4479552e-06 0.00019503504 -0.00076365165 0.00055827275 -396.96025 0 1704522 -396.96025 -396.96025 -8.7404361e-05 0.00054842153 -0.00040948291 -0.0004011517 -396.96025 0 Loop time of 0.816389 on 1 procs for 399 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.960053371 -396.960251717 -396.960251717 Force two-norm initial, final = 0.596202 6.9518e-07 Force max component initial, final = 0.504924 4.78605e-07 Final line search alpha, max atom move = 1 4.78605e-07 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67956 | 0.67956 | 0.67956 | 0.0 | 83.24 Neigh | 0.025948 | 0.025948 | 0.025948 | 0.0 | 3.18 Comm | 0.025332 | 0.025332 | 0.025332 | 0.0 | 3.10 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.05 Other | | 0.08504 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 20 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704522 -396.97142 -396.97142 -42.839942 -488.44009 391.63503 -31.714766 -396.97142 0 1704600 -396.97156 -396.97156 -2.9838423 -2.05671 -1.060076 -5.8347409 -396.97156 0 1704700 -396.97156 -396.97156 0.076389561 -1.0094671 0.034720574 1.2039153 -396.97156 0 1704800 -396.97156 -396.97156 0.035685433 0.07152181 0.35890964 -0.32337515 -396.97156 0 1704900 -396.97156 -396.97156 0.10350988 0.17269065 0.042202702 0.095636274 -396.97156 0 1705000 -396.97156 -396.97156 -5.4159086e-06 0.00011002307 -0.00012756449 1.2936912e-06 -396.97156 0 1705100 -396.97156 -396.97156 1.4251083e-06 2.1329127e-06 1.7631199e-06 3.7929222e-07 -396.97156 0 1705194 -396.97156 -396.97156 3.1580874e-09 3.3098999e-09 4.1390721e-09 2.0252902e-09 -396.97156 0 Loop time of 0.737791 on 1 procs for 672 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.971417691 -396.971560571 -396.971560571 Force two-norm initial, final = 0.546919 7.1558e-12 Force max component initial, final = 0.426096 3.60946e-12 Final line search alpha, max atom move = 1 3.60946e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65382 | 0.65382 | 0.65382 | 0.0 | 88.62 Neigh | 0.003144 | 0.003144 | 0.003144 | 0.0 | 0.43 Comm | 0.018386 | 0.018386 | 0.018386 | 0.0 | 2.49 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.09 Other | | 0.06167 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705194 -396.95858 -396.95858 45.540712 -349.10268 457.15716 28.567652 -396.95858 0 1705200 -396.9587 -396.9587 -24.531575 -54.590983 -4.6875873 -14.316155 -396.9587 0 1705300 -396.9587 -396.9587 -0.12889593 -0.82848875 0.20484757 0.2369534 -396.9587 0 1705400 -396.9587 -396.9587 -0.13015424 -0.56489644 -0.022404442 0.19683815 -396.9587 0 1705500 -396.9587 -396.9587 0.3472245 0.32255333 0.33387943 0.38524073 -396.9587 0 1705600 -396.9587 -396.9587 -0.045274458 0.24708616 -0.13824494 -0.24466459 -396.9587 0 1705700 -396.9587 -396.9587 1.9271522e-05 0.00019137533 0.00019548294 -0.0003290437 -396.9587 0 1705800 -396.9587 -396.9587 4.2235333e-05 8.5557435e-05 4.8628481e-05 -7.4799165e-06 -396.9587 0 1705900 -396.9587 -396.9587 2.1158511e-06 2.1110564e-06 2.1915902e-06 2.0449066e-06 -396.9587 0 1706000 -396.9587 -396.9587 1.4926605e-08 8.7536579e-09 2.0552296e-08 1.547386e-08 -396.9587 0 1706026 -396.9587 -396.9587 -1.1474161e-08 -8.7279962e-10 -2.4604148e-08 -8.9455348e-09 -396.9587 0 Loop time of 1.1909 on 1 procs for 832 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.958584368 -396.958703119 -396.958703119 Force two-norm initial, final = 0.502472 2.30528e-11 Force max component initial, final = 0.398794 2.14566e-11 Final line search alpha, max atom move = 1 2.14566e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0507 | 1.0507 | 1.0507 | 0.0 | 88.23 Neigh | 0.0018578 | 0.0018578 | 0.0018578 | 0.0 | 0.16 Comm | 0.037821 | 0.037821 | 0.037821 | 0.0 | 3.18 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.07 Other | | 0.09947 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1706026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706026 -396.96273 -396.96273 -16.263545 -8.7093378 -21.788631 -18.292667 -396.96273 0 1706100 -396.96273 -396.96273 0.011208892 0.29872709 -0.22548899 -0.039611422 -396.96273 0 1706200 -396.96273 -396.96273 -0.055811324 -0.19940412 0.020877903 0.011092245 -396.96273 0 1706300 -396.96273 -396.96273 -0.01031831 -0.056577052 0.060705592 -0.03508347 -396.96273 0 1706377 -396.96273 -396.96273 -0.013710984 -0.027522102 -0.0013146933 -0.012296156 -396.96273 0 Loop time of 0.68749 on 1 procs for 351 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.962731023 -396.962731708 -396.962731708 Force two-norm initial, final = 0.0260257 2.86326e-05 Force max component initial, final = 0.0190076 2.4009e-05 Final line search alpha, max atom move = 1 2.4009e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64304 | 0.64304 | 0.64304 | 0.0 | 93.53 Neigh | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.17 Comm | 0.01 | 0.01 | 0.01 | 0.0 | 1.45 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.06 Other | | 0.03277 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706377 -396.92698 -396.92698 134.0022 -199.69064 509.46014 92.23709 -396.92698 0 1706400 -396.92709 -396.92709 0.8480778 -0.044716313 0.78043872 1.808511 -396.92709 0 1706500 -396.9271 -396.9271 2.1917244 3.9869225 -0.41985608 3.0081068 -396.9271 0 1706600 -396.9271 -396.9271 0.11882852 0.36094662 -0.057047666 0.052586603 -396.9271 0 1706700 -396.9271 -396.9271 0.058881134 -0.034363203 0.1627223 0.048284308 -396.9271 0 1706800 -396.9271 -396.9271 -9.2675144e-06 -0.00029642475 4.81561e-05 0.00022046611 -396.9271 0 1706900 -396.9271 -396.9271 -1.5326483e-06 -2.6734396e-06 -3.3432917e-07 -1.5901762e-06 -396.9271 0 1707000 -396.9271 -396.9271 4.2435623e-07 3.1274847e-07 4.4632993e-07 5.1399028e-07 -396.9271 0 1707100 -396.9271 -396.9271 -6.5017257e-09 -5.04672e-09 -5.6322633e-09 -8.8261936e-09 -396.9271 0 1707113 -396.9271 -396.9271 2.9836783e-09 4.846797e-09 2.3833956e-09 1.7208423e-09 -396.9271 0 Loop time of 1.45798 on 1 procs for 736 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 = -396.926980289 -396.927097172 -396.927097172 Force two-norm initial, final = 0.484355 6.09688e-12 Force max component initial, final = 0.444429 4.22951e-12 Final line search alpha, max atom move = 1 4.22951e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2885 | 1.2885 | 1.2885 | 0.0 | 88.38 Neigh | 0.036428 | 0.036428 | 0.036428 | 0.0 | 2.50 Comm | 0.02068 | 0.02068 | 0.02068 | 0.0 | 1.42 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.05 Other | | 0.1115 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1707113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707113 -396.87301 -396.87301 259.20104 -37.765331 523.23476 292.1337 -396.87301 0 1707200 -396.87335 -396.87335 -2.7060485 -9.6936093 7.3703421 -5.7948784 -396.87335 0 1707300 -396.87335 -396.87335 0.87972984 0.23163094 2.9037546 -0.49619602 -396.87335 0 1707400 -396.87335 -396.87335 0.08838762 0.18620271 -0.038693944 0.1176541 -396.87335 0 1707500 -396.87335 -396.87335 0.00083127693 0.0014096521 0.0021736765 -0.0010894978 -396.87335 0 1707600 -396.87335 -396.87335 3.3738728e-06 3.9415933e-06 2.5652797e-06 3.6147455e-06 -396.87335 0 1707700 -396.87335 -396.87335 4.317628e-08 4.2700469e-08 5.5471069e-08 3.1357302e-08 -396.87335 0 1707718 -396.87335 -396.87335 -1.3860334e-08 -1.4621303e-08 -1.5349996e-08 -1.1609704e-08 -396.87335 0 Loop time of 0.944331 on 1 procs for 605 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 = -396.873014645 -396.873354441 -396.873354441 Force two-norm initial, final = 0.526031 2.13246e-11 Force max component initial, final = 0.456489 1.3391e-11 Final line search alpha, max atom move = 1 1.3391e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80599 | 0.80599 | 0.80599 | 0.0 | 85.35 Neigh | 0.028183 | 0.028183 | 0.028183 | 0.0 | 2.98 Comm | 0.035463 | 0.035463 | 0.035463 | 0.0 | 3.76 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.06 Other | | 0.07396 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 45 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 : 1707718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707718 -396.81287 -396.81287 370.94263 73.915311 479.59701 559.31557 -396.81287 0 1707800 -396.81422 -396.81422 -22.050898 -32.805586 -21.210171 -12.136937 -396.81422 0 1707900 -396.81429 -396.81429 -9.7883765 -8.173158 -16.935256 -4.2567158 -396.81429 0 1708000 -396.81431 -396.81431 -7.5295114 -8.5600112 -12.15247 -1.8760532 -396.81431 0 1708100 -396.81433 -396.81433 0.094827987 8.3158874 -5.5258192 -2.5055842 -396.81433 0 1708200 -396.81433 -396.81433 -0.11038489 -0.37386606 -0.094050639 0.13676202 -396.81433 0 1708300 -396.81433 -396.81433 -0.033385918 0.010684292 -0.063729765 -0.047112281 -396.81433 0 1708400 -396.81433 -396.81433 -0.019961194 0.01224211 -0.076637929 0.0045122378 -396.81433 0 1708500 -396.81433 -396.81433 -6.0577287e-06 0.00012104531 -0.0004394304 0.00030021191 -396.81433 0 1708600 -396.81433 -396.81433 7.0302685e-08 9.777037e-08 6.3850972e-08 4.9286713e-08 -396.81433 0 1708700 -396.81433 -396.81433 5.8577225e-10 -5.6425261e-09 -1.3220513e-08 2.0620356e-08 -396.81433 0 1708725 -396.81433 -396.81433 -2.5602454e-09 -1.8591488e-09 -1.4389326e-09 -4.3826549e-09 -396.81433 0 Loop time of 1.45496 on 1 procs for 1007 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 = -396.812866085 -396.814333122 -396.814333122 Force two-norm initial, final = 0.656868 4.72155e-12 Force max component initial, final = 0.488061 3.82456e-12 Final line search alpha, max atom move = 1 3.82456e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1636 | 1.1636 | 1.1636 | 0.0 | 79.97 Neigh | 0.073797 | 0.073797 | 0.073797 | 0.0 | 5.07 Comm | 0.056252 | 0.056252 | 0.056252 | 0.0 | 3.87 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.07 Other | | 0.1601 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 157 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708725 -396.7587 -396.7587 240.92242 -178.72502 375.6921 525.80018 -396.7587 0 1708800 -396.76003 -396.76003 7.1685773 17.299623 1.6821055 2.5240032 -396.76003 0 1708900 -396.76005 -396.76005 7.3137667 5.1156481 10.985803 5.8398485 -396.76005 0 1709000 -396.76007 -396.76007 4.4729567 8.7922338 4.6450629 -0.018426619 -396.76007 0 1709100 -396.76008 -396.76008 -1.89576 -0.56978023 -1.0628692 -4.0546306 -396.76008 0 1709200 -396.76008 -396.76008 1.3269114 1.0957169 1.118293 1.7667243 -396.76008 0 1709300 -396.76008 -396.76008 0.075941256 -0.069971674 0.14424545 0.15355 -396.76008 0 1709400 -396.76008 -396.76008 0.0066524508 0.03585791 -0.0061505172 -0.00975004 -396.76008 0 1709500 -396.76008 -396.76008 -6.0729057e-05 -4.5701774e-05 2.4329239e-05 -0.00016081464 -396.76008 0 1709600 -396.76008 -396.76008 -1.5611366e-05 -1.3578959e-05 -1.9983917e-05 -1.3271221e-05 -396.76008 0 1709700 -396.76008 -396.76008 -6.3699466e-09 -9.0591401e-09 -2.1742076e-08 1.1691377e-08 -396.76008 0 1709742 -396.76008 -396.76008 -1.6210791e-08 -1.761215e-08 -1.3824257e-08 -1.7195966e-08 -396.76008 0 Loop time of 1.72249 on 1 procs for 1017 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 = -396.758704412 -396.760080048 -396.760080048 Force two-norm initial, final = 0.595976 2.65138e-11 Force max component initial, final = 0.458955 1.53795e-11 Final line search alpha, max atom move = 1 1.53795e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4322 | 1.4322 | 1.4322 | 0.0 | 83.15 Neigh | 0.078731 | 0.078731 | 0.078731 | 0.0 | 4.57 Comm | 0.045196 | 0.045196 | 0.045196 | 0.0 | 2.62 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.06 Other | | 0.165 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 82 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709742 -396.71084 -396.71084 78.260722 -405.94524 264.8244 375.90301 -396.71084 0 1709800 -396.71154 -396.71154 8.3074086 29.956148 -3.3647444 -1.6691774 -396.71154 0 1709900 -396.71157 -396.71157 -1.2807014 -4.3028783 0.81348633 -0.35271225 -396.71157 0 1710000 -396.71157 -396.71157 -0.75770228 -1.0908622 -0.38216045 -0.80008416 -396.71157 0 1710100 -396.71157 -396.71157 -0.052526898 0.010353484 -0.033401952 -0.13453223 -396.71157 0 1710200 -396.71157 -396.71157 -0.069187542 -0.048638663 0.027299968 -0.18622393 -396.71157 0 1710300 -396.71157 -396.71157 -0.00010983203 -0.00036892899 0.00015920776 -0.00011977487 -396.71157 0 1710400 -396.71157 -396.71157 -4.6944282e-06 -2.255698e-05 1.7382376e-05 -8.9086805e-06 -396.71157 0 1710500 -396.71157 -396.71157 1.0182172e-07 1.1868204e-07 9.7314208e-08 8.9468923e-08 -396.71157 0 1710546 -396.71157 -396.71157 -8.7586162e-08 -6.0394068e-08 -2.1502046e-08 -1.8086237e-07 -396.71157 0 Loop time of 1.07834 on 1 procs for 804 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 = -396.710841085 -396.71156788 -396.71156788 Force two-norm initial, final = 0.54071 1.69356e-10 Force max component initial, final = 0.354414 1.57881e-10 Final line search alpha, max atom move = 1 1.57881e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91151 | 0.91151 | 0.91151 | 0.0 | 84.53 Neigh | 0.042851 | 0.042851 | 0.042851 | 0.0 | 3.97 Comm | 0.038525 | 0.038525 | 0.038525 | 0.0 | 3.57 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.07 Other | | 0.08445 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 52 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 : 1710546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710546 -396.67273 -396.67273 18.011958 -369.88871 164.36521 259.55938 -396.67273 0 1710600 -396.67307 -396.67307 -0.18282869 -3.7724464 -1.3705218 4.5944821 -396.67307 0 1710700 -396.67308 -396.67308 2.6601487 2.2596863 1.1645852 4.5561745 -396.67308 0 1710800 -396.67308 -396.67308 2.1134221 1.9955042 4.3207245 0.024037561 -396.67308 0 1710900 -396.67308 -396.67308 -3.5585227 -3.8835541 -4.0490738 -2.7429401 -396.67308 0 1711000 -396.67308 -396.67308 0.03767489 0.047440374 0.037401731 0.028182566 -396.67308 0 1711100 -396.67308 -396.67308 0.0039401873 0.0028402265 0.0027961477 0.0061841876 -396.67308 0 1711200 -396.67308 -396.67308 4.3678311e-05 0.0002351253 -0.00015011143 4.6021059e-05 -396.67308 0 1711300 -396.67308 -396.67308 3.2962148e-06 6.347181e-06 2.7667263e-07 3.2647909e-06 -396.67308 0 1711400 -396.67308 -396.67308 -1.6508282e-08 1.5323184e-08 -2.8255479e-08 -3.659255e-08 -396.67308 0 1711404 -396.67308 -396.67308 -3.3153542e-09 -2.1547312e-09 -6.1188598e-09 -1.6724715e-09 -396.67308 0 Loop time of 1.21245 on 1 procs for 858 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 = -396.672731487 -396.673084507 -396.673084507 Force two-norm initial, final = 0.422605 1.17405e-11 Force max component initial, final = 0.322967 5.34234e-12 Final line search alpha, max atom move = 1 5.34234e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0342 | 1.0342 | 1.0342 | 0.0 | 85.30 Neigh | 0.016767 | 0.016767 | 0.016767 | 0.0 | 1.38 Comm | 0.040654 | 0.040654 | 0.040654 | 0.0 | 3.35 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.07 Other | | 0.1199 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1711404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711404 -396.65026 -396.65026 -5.4480098 -218.08208 61.55879 140.17926 -396.65026 0 1711500 -396.65036 -396.65036 0.12709237 -1.0623271 0.24376182 1.1998424 -396.65036 0 1711600 -396.65036 -396.65036 -0.10314167 -0.17009533 0.21726937 -0.35659906 -396.65036 0 1711700 -396.65036 -396.65036 -0.27634177 -0.13197953 -0.39525407 -0.30179172 -396.65036 0 1711800 -396.65036 -396.65036 -0.075390731 -0.076784737 -0.048343264 -0.10104419 -396.65036 0 1711900 -396.65036 -396.65036 -0.0038033271 -0.017636885 0.00049707525 0.0057298286 -396.65036 0 1712000 -396.65036 -396.65036 -3.269346e-06 6.3351123e-06 -8.9026016e-06 -7.2405488e-06 -396.65036 0 1712100 -396.65036 -396.65036 -2.5489267e-05 -2.7747221e-05 -1.7676515e-05 -3.1044067e-05 -396.65036 0 1712200 -396.65036 -396.65036 -2.4999328e-09 -9.8326705e-09 1.5272483e-08 -1.293961e-08 -396.65036 0 1712252 -396.65036 -396.65036 3.8146244e-09 3.950424e-09 3.9196566e-09 3.5737927e-09 -396.65036 0 Loop time of 1.22014 on 1 procs for 848 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.650255386 -396.650357045 -396.650357045 Force two-norm initial, final = 0.233866 8.44873e-12 Force max component initial, final = 0.190427 3.44998e-12 Final line search alpha, max atom move = 1 3.44998e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0547 | 1.0547 | 1.0547 | 0.0 | 86.44 Neigh | 0.0099235 | 0.0099235 | 0.0099235 | 0.0 | 0.81 Comm | 0.035963 | 0.035963 | 0.035963 | 0.0 | 2.95 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.07 Other | | 0.1186 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1712252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712252 -396.64686 -396.64686 -22.833968 -29.044981 -44.316657 4.8597354 -396.64686 0 1712300 -396.64687 -396.64687 -3.3632403 -0.78083734 -5.6375639 -3.6713196 -396.64687 0 1712400 -396.64688 -396.64688 -0.17611022 0.098919654 0.014574117 -0.64182443 -396.64688 0 1712500 -396.64688 -396.64688 -0.10624241 0.10019905 -0.11188405 -0.30704225 -396.64688 0 1712600 -396.64688 -396.64688 -0.58573716 -0.91562403 -0.41923507 -0.42235239 -396.64688 0 1712700 -396.64688 -396.64688 -0.020165243 -0.053829391 0.025960573 -0.032626911 -396.64688 0 1712800 -396.64688 -396.64688 -0.0033551153 -0.022707403 -0.010691975 0.023334032 -396.64688 0 1712900 -396.64688 -396.64688 0.0003161039 -0.0015470887 0.0019862143 0.00050918605 -396.64688 0 1713000 -396.64688 -396.64688 -1.0615425e-05 -9.4413241e-05 -5.1078212e-05 0.00011364518 -396.64688 0 1713100 -396.64688 -396.64688 -3.7117289e-07 -4.1592442e-07 -4.0260014e-07 -2.949941e-07 -396.64688 0 1713106 -396.64688 -396.64688 5.8793805e-08 -1.4685541e-06 -1.1312241e-06 2.7761596e-06 -396.64688 0 Loop time of 1.32497 on 1 procs for 854 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.64685996 -396.646876755 -396.646876755 Force two-norm initial, final = 0.0478711 3.0157e-09 Force max component initial, final = 0.0386974 2.42408e-09 Final line search alpha, max atom move = 1 2.42408e-09 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1882 | 1.1882 | 1.1882 | 0.0 | 89.68 Neigh | 0.0066483 | 0.0066483 | 0.0066483 | 0.0 | 0.50 Comm | 0.023145 | 0.023145 | 0.023145 | 0.0 | 1.75 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.06 Other | | 0.1059 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1713106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713106 -396.66236 -396.66236 -47.844195 153.99256 -151.49702 -146.02812 -396.66236 0 1713200 -396.66251 -396.66251 1.0391996 1.4365426 0.85812143 0.82293489 -396.66251 0 1713300 -396.66252 -396.66252 -0.14963005 -0.881593 -0.35862349 0.79132634 -396.66252 0 1713400 -396.66252 -396.66252 -0.25850092 -0.59597664 0.59313559 -0.77266172 -396.66252 0 1713500 -396.66252 -396.66252 0.0036949509 -0.011585261 -0.002034366 0.02470448 -396.66252 0 1713600 -396.66252 -396.66252 0.078820515 0.084625174 0.070676547 0.081159822 -396.66252 0 1713700 -396.66252 -396.66252 0.00096553883 -0.00080714833 0.00038539212 0.0033183727 -396.66252 0 1713800 -396.66252 -396.66252 3.6094479e-05 -0.00011455804 -0.00043240144 0.00065524291 -396.66252 0 1713900 -396.66252 -396.66252 2.8852418e-08 5.4946187e-07 -5.4396076e-07 8.1056136e-08 -396.66252 0 1713909 -396.66252 -396.66252 7.2434843e-07 4.3337959e-07 5.2933823e-07 1.2103275e-06 -396.66252 0 Loop time of 1.51463 on 1 procs for 803 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.662359045 -396.662516679 -396.662516679 Force two-norm initial, final = 0.230434 1.33374e-09 Force max component initial, final = 0.134464 1.05688e-09 Final line search alpha, max atom move = 1 1.05688e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3544 | 1.3544 | 1.3544 | 0.0 | 89.42 Neigh | 0.016339 | 0.016339 | 0.016339 | 0.0 | 1.08 Comm | 0.023252 | 0.023252 | 0.023252 | 0.0 | 1.54 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.05 Other | | 0.1197 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1713909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713909 -396.69346 -396.69346 -99.088825 272.20507 -258.48641 -310.98513 -396.69346 0 1714000 -396.69399 -396.69399 -2.8845097 -2.5135502 -11.452441 5.3124627 -396.69399 0 1714100 -396.694 -396.694 -1.0910142 -1.706739 -2.1770337 0.61073009 -396.694 0 1714200 -396.694 -396.694 -0.16742625 -0.2004341 -0.14771517 -0.15412947 -396.694 0 1714300 -396.694 -396.694 0.0019400874 0.0043748923 0.0051477109 -0.003702341 -396.694 0 1714400 -396.694 -396.694 1.2750049e-07 1.2329143e-07 1.2008923e-07 1.3912082e-07 -396.694 0 1714479 -396.694 -396.694 1.6909401e-10 -5.6469059e-09 2.6364162e-09 3.5177718e-09 -396.694 0 Loop time of 0.705326 on 1 procs for 570 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.693462411 -396.6939987 -396.6939987 Force two-norm initial, final = 0.430481 9.24324e-12 Force max component initial, final = 0.271531 4.92894e-12 Final line search alpha, max atom move = 1 4.92894e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57738 | 0.57738 | 0.57738 | 0.0 | 81.86 Neigh | 0.055001 | 0.055001 | 0.055001 | 0.0 | 7.80 Comm | 0.018742 | 0.018742 | 0.018742 | 0.0 | 2.66 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.08 Other | | 0.05352 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714479 -396.73622 -396.73622 -225.31448 197.35234 -371.6786 -501.61717 -396.73622 0 1714500 -396.7372 -396.7372 11.129747 20.361785 -95.190501 108.21796 -396.7372 0 1714600 -396.73744 -396.73744 8.6313742 8.6119676 13.709735 3.5724201 -396.73744 0 1714700 -396.73744 -396.73744 -0.14398005 -0.96252963 0.79478614 -0.26419666 -396.73744 0 1714800 -396.73744 -396.73744 -0.038666764 -0.79599143 -0.28407212 0.96406326 -396.73744 0 1714900 -396.73744 -396.73744 -0.00054306028 -0.00012747332 0.01565832 -0.017160027 -396.73744 0 1715000 -396.73744 -396.73744 -1.8231812e-06 -0.00031681093 0.00014159406 0.00016974733 -396.73744 0 1715100 -396.73744 -396.73744 3.5254987e-07 -1.3778608e-06 3.1727637e-06 -7.3725331e-07 -396.73744 0 1715200 -396.73744 -396.73744 -9.1713639e-10 5.0566272e-09 -1.3216978e-09 -6.4863386e-09 -396.73744 0 1715294 -396.73744 -396.73744 -2.6146392e-09 -6.1211145e-09 -4.8017927e-09 3.0789898e-09 -396.73744 0 Loop time of 1.50212 on 1 procs for 815 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.736217 -396.7374377 -396.7374377 Force two-norm initial, final = 0.58059 9.02966e-12 Force max component initial, final = 0.437928 5.34181e-12 Final line search alpha, max atom move = 1 5.34181e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2533 | 1.2533 | 1.2533 | 0.0 | 83.44 Neigh | 0.05795 | 0.05795 | 0.05795 | 0.0 | 3.86 Comm | 0.068878 | 0.068878 | 0.068878 | 0.0 | 4.59 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.06 Other | | 0.1209 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 54 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 : 1715294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715294 -396.78976 -396.78976 -402.5073 -60.080188 -490.14826 -657.29346 -396.78976 0 1715300 -396.79096 -396.79096 -84.982018 -135.38431 -123.33037 3.7686263 -396.79096 0 1715400 -396.7916 -396.7916 6.493435 -3.4651068 17.378179 5.5672329 -396.7916 0 1715500 -396.79163 -396.79163 -4.1238327 -5.3183671 -3.0508771 -4.0022539 -396.79163 0 1715600 -396.79163 -396.79163 0.2187383 -1.2526287 -0.025625082 1.9344686 -396.79163 0 1715700 -396.79163 -396.79163 0.0012210664 -0.061101046 0.1115087 -0.046744453 -396.79163 0 1715800 -396.79163 -396.79163 -0.00037076011 -0.0039392812 0.0015631152 0.0012638857 -396.79163 0 1715900 -396.79163 -396.79163 -9.9464911e-07 -1.674238e-05 1.1010022e-05 2.7484107e-06 -396.79163 0 1716000 -396.79163 -396.79163 5.4080336e-08 5.1691344e-08 6.3927207e-08 4.6622457e-08 -396.79163 0 1716100 -396.79163 -396.79163 -2.3578149e-10 2.7104036e-09 -1.0078235e-09 -2.4099246e-09 -396.79163 0 1716121 -396.79163 -396.79163 1.9251823e-09 1.9500474e-09 2.5653045e-09 1.2601951e-09 -396.79163 0 Loop time of 1.12191 on 1 procs for 827 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.789756239 -396.791626826 -396.791626826 Force two-norm initial, final = 0.730224 4.62264e-12 Force max component initial, final = 0.573715 2.23867e-12 Final line search alpha, max atom move = 1 2.23867e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87644 | 0.87644 | 0.87644 | 0.0 | 78.12 Neigh | 0.079656 | 0.079656 | 0.079656 | 0.0 | 7.10 Comm | 0.028296 | 0.028296 | 0.028296 | 0.0 | 2.52 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.08 Other | | 0.1364 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716121 -396.84759 -396.84759 -321.70165 39.661675 -568.6861 -436.08052 -396.84759 0 1716200 -396.84826 -396.84826 -7.2138169 -11.414327 0.058401043 -10.285525 -396.84826 0 1716300 -396.84828 -396.84828 1.0587968 1.7937505 1.744325 -0.36168499 -396.84828 0 1716400 -396.84828 -396.84828 -0.78757583 0.93242473 -3.0526758 -0.24247637 -396.84828 0 1716500 -396.84828 -396.84828 -0.16362246 -0.21776741 -0.094743069 -0.17835691 -396.84828 0 1716600 -396.84828 -396.84828 0.00070521916 0.0016323839 0.0022485697 -0.0017652962 -396.84828 0 1716700 -396.84828 -396.84828 2.5234376e-07 -2.5530212e-06 4.5771565e-06 -1.2671041e-06 -396.84828 0 1716799 -396.84828 -396.84828 1.4563841e-08 -5.2267128e-08 1.8679977e-08 7.7278674e-08 -396.84828 0 Loop time of 0.899562 on 1 procs for 678 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.847588777 -396.848282676 -396.848282676 Force two-norm initial, final = 0.631475 8.76749e-11 Force max component initial, final = 0.496213 6.74241e-11 Final line search alpha, max atom move = 1 6.74241e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72635 | 0.72635 | 0.72635 | 0.0 | 80.74 Neigh | 0.040852 | 0.040852 | 0.040852 | 0.0 | 4.54 Comm | 0.023509 | 0.023509 | 0.023509 | 0.0 | 2.61 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.08 Other | | 0.108 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716799 -396.89086 -396.89086 -156.80666 270.00107 -587.52672 -152.89433 -396.89086 0 1716800 -396.89097 -396.89097 207.04422 338.8268 70.484179 211.82169 -396.89097 0 1716900 -396.89104 -396.89104 1.3173351 1.7411984 2.4919955 -0.28118882 -396.89104 0 1717000 -396.89104 -396.89104 1.4626532 3.042956 0.25179927 1.0932044 -396.89104 0 1717100 -396.89104 -396.89104 0.70276727 1.6097109 0.74834224 -0.24975134 -396.89104 0 1717200 -396.89104 -396.89104 0.084905175 -0.41791273 0.14540628 0.52722198 -396.89104 0 1717300 -396.89104 -396.89104 -0.20483879 0.10303992 -0.82304206 0.10548577 -396.89104 0 1717400 -396.89104 -396.89104 -0.018839761 0.098931747 0.035577309 -0.19102834 -396.89104 0 1717500 -396.89104 -396.89104 0.073585539 0.048534238 0.099825433 0.072396945 -396.89104 0 1717600 -396.89104 -396.89104 2.429442e-05 3.1326607e-05 1.126638e-05 3.0290273e-05 -396.89104 0 1717700 -396.89104 -396.89104 1.272184e-08 8.5936333e-09 1.1631136e-08 1.794075e-08 -396.89104 0 1717738 -396.89104 -396.89104 -5.142353e-09 4.9976741e-09 -5.7888471e-09 -1.4635886e-08 -396.89104 0 Loop time of 1.15304 on 1 procs for 939 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 = -396.890861855 -396.891041505 -396.891041505 Force two-norm initial, final = 0.579946 1.46534e-11 Force max component initial, final = 0.512538 1.27668e-11 Final line search alpha, max atom move = 1 1.27668e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0034 | 1.0034 | 1.0034 | 0.0 | 87.02 Neigh | 0.0031679 | 0.0031679 | 0.0031679 | 0.0 | 0.27 Comm | 0.028472 | 0.028472 | 0.028472 | 0.0 | 2.47 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.09 Other | | 0.1168 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1717738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717738 -396.91076 -396.91076 -60.214184 419.88034 -558.73746 -41.785431 -396.91076 0 1717800 -396.91094 -396.91094 1.7976119 0.55560598 2.7192617 2.1179681 -396.91094 0 1717900 -396.91094 -396.91094 0.89007393 1.1386441 0.78251339 0.74906432 -396.91094 0 1718000 -396.91094 -396.91094 0.60880024 0.81204294 0.27554 0.73881779 -396.91094 0 1718100 -396.91094 -396.91094 0.018132644 -0.072458747 -0.47690575 0.60376243 -396.91094 0 1718200 -396.91094 -396.91094 0.011286236 0.012365067 0.012420308 0.0090733324 -396.91094 0 1718300 -396.91094 -396.91094 1.8731431e-05 -0.0068820271 0.0023079202 0.0046303011 -396.91094 0 1718400 -396.91094 -396.91094 -2.4733715e-05 -2.5504919e-05 -2.363993e-05 -2.5056295e-05 -396.91094 0 1718500 -396.91094 -396.91094 6.9650656e-07 2.6508806e-07 9.7075466e-07 8.5367695e-07 -396.91094 0 1718524 -396.91094 -396.91094 2.9642482e-08 4.7997066e-09 3.2320264e-08 5.1807477e-08 -396.91094 0 Loop time of 0.965836 on 1 procs for 786 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 = -396.910764177 -396.910941517 -396.910941517 Force two-norm initial, final = 0.61089 5.87681e-11 Force max component initial, final = 0.487371 4.51884e-11 Final line search alpha, max atom move = 1 4.51884e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85664 | 0.85664 | 0.85664 | 0.0 | 88.69 Neigh | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.13 Comm | 0.022005 | 0.022005 | 0.022005 | 0.0 | 2.28 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.08 Other | | 0.08501 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718524 -396.90491 -396.90491 16.271938 538.64664 -505.00333 15.172501 -396.90491 0 1718600 -396.9051 -396.9051 3.7974688 2.8045568 6.0421254 2.5457242 -396.9051 0 1718700 -396.90511 -396.90511 0.34080537 0.58076166 0.39156797 0.050086481 -396.90511 0 1718800 -396.90511 -396.90511 0.034962098 -0.084976094 0.19961403 -0.0097516465 -396.90511 0 1718900 -396.90511 -396.90511 -5.183497e-05 0.00040411046 -0.00090754934 0.00034793397 -396.90511 0 1719000 -396.90511 -396.90511 1.0712077e-06 1.0807035e-06 1.0148927e-06 1.118027e-06 -396.90511 0 1719100 -396.90511 -396.90511 -2.0677091e-08 -1.6917361e-08 -2.1242311e-08 -2.3871599e-08 -396.90511 0 1719200 -396.90511 -396.90511 -7.5433536e-10 4.6456919e-09 -8.4820785e-10 -6.0604902e-09 -396.90511 0 1719224 -396.90511 -396.90511 8.271987e-09 7.1042818e-09 1.3753977e-08 3.9577022e-09 -396.90511 0 Loop time of 1.04687 on 1 procs for 700 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 = -396.904913046 -396.905105239 -396.905105239 Force two-norm initial, final = 0.644188 1.40298e-11 Force max component initial, final = 0.469827 1.20017e-11 Final line search alpha, max atom move = 1 1.20017e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93402 | 0.93402 | 0.93402 | 0.0 | 89.22 Neigh | 0.0016596 | 0.0016596 | 0.0016596 | 0.0 | 0.16 Comm | 0.034589 | 0.034589 | 0.034589 | 0.0 | 3.30 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.06 Other | | 0.07579 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1719224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719224 -396.87163 -396.87163 89.00302 613.68605 -446.44917 99.772185 -396.87163 0 1719300 -396.87185 -396.87185 -0.76304302 -1.0820703 -0.22304189 -0.98401684 -396.87185 0 1719400 -396.87185 -396.87185 -1.1212942 -0.30045801 -1.7853555 -1.2780692 -396.87185 0 1719500 -396.87185 -396.87185 -0.85338839 -0.87855062 -1.6517056 -0.029908997 -396.87185 0 1719600 -396.87185 -396.87185 -1.0887507 0.40435436 -0.89978886 -2.7708176 -396.87185 0 1719700 -396.87185 -396.87185 -0.19396298 -0.1553952 -0.45484459 0.028350852 -396.87185 0 1719800 -396.87185 -396.87185 -0.095217703 -0.17946262 -0.018903267 -0.087287221 -396.87185 0 1719900 -396.87185 -396.87185 -0.1225439 0.16662403 0.04866479 -0.58292051 -396.87185 0 1720000 -396.87185 -396.87185 0.00048164213 0.0055682056 -0.0031949756 -0.00092830362 -396.87185 0 1720100 -396.87185 -396.87185 1.1191716e-05 -6.2213943e-07 1.0192621e-05 2.4004667e-05 -396.87185 0 1720200 -396.87185 -396.87185 -5.2105945e-10 -3.4007226e-08 1.7372246e-08 1.5071801e-08 -396.87185 0 1720232 -396.87185 -396.87185 -2.5558485e-08 1.6911818e-07 -3.231957e-09 -2.4256168e-07 -396.87185 0 Loop time of 2.07371 on 1 procs for 1008 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 = -396.871631628 -396.871848547 -396.871848547 Force two-norm initial, final = 0.667776 2.5844e-10 Force max component initial, final = 0.535285 2.11582e-10 Final line search alpha, max atom move = 1 2.11582e-10 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8563 | 1.8563 | 1.8563 | 0.0 | 89.51 Neigh | 0.0042572 | 0.0042572 | 0.0042572 | 0.0 | 0.21 Comm | 0.05394 | 0.05394 | 0.05394 | 0.0 | 2.60 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.05 Other | | 0.158 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1720232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720232 -396.80816 -396.80816 140.9916 592.52443 -393.71359 224.16395 -396.80816 0 1720300 -396.80841 -396.80841 4.4876307 0.57999332 7.8476875 5.0352112 -396.80841 0 1720400 -396.80842 -396.80842 0.6988506 -0.24931221 2.5599171 -0.2140531 -396.80842 0 1720500 -396.80842 -396.80842 0.077091061 0.14085832 -0.0057721168 0.096186983 -396.80842 0 1720600 -396.80842 -396.80842 0.0026589086 0.029688797 -0.029199817 0.0074877463 -396.80842 0 1720700 -396.80842 -396.80842 -0.0013039361 -0.000187428 -0.0022938138 -0.0014305666 -396.80842 0 1720800 -396.80842 -396.80842 -3.6544179e-07 -5.9581762e-07 8.4670508e-07 -1.3472128e-06 -396.80842 0 1720865 -396.80842 -396.80842 -1.7560348e-08 -2.1304365e-08 -1.4414805e-08 -1.6961874e-08 -396.80842 0 Loop time of 1.07445 on 1 procs for 633 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.808156419 -396.808416083 -396.808416083 Force two-norm initial, final = 0.651146 3.29939e-11 Force max component initial, final = 0.516859 1.85781e-11 Final line search alpha, max atom move = 1 1.85781e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89169 | 0.89169 | 0.89169 | 0.0 | 82.99 Neigh | 0.023801 | 0.023801 | 0.023801 | 0.0 | 2.22 Comm | 0.060865 | 0.060865 | 0.060865 | 0.0 | 5.66 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.06 Other | | 0.09736 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 1720865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720865 -396.71195 -396.71195 163.99956 462.63143 -340.73029 370.09753 -396.71195 0 1720900 -396.71241 -396.71241 -3.8021397 7.5290369 -23.018716 4.0832597 -396.71241 0 1721000 -396.71243 -396.71243 -0.3798403 -2.2580653 -0.34078647 1.4593309 -396.71243 0 1721100 -396.71243 -396.71243 0.088775086 0.3658703 -0.017624941 -0.081920097 -396.71243 0 1721200 -396.71243 -396.71243 0.082285796 0.049892941 0.10585906 0.091105386 -396.71243 0 1721300 -396.71243 -396.71243 7.5453248e-05 -0.00050646004 -0.0010464829 0.0017793026 -396.71243 0 1721400 -396.71243 -396.71243 -1.013756e-06 -2.2858158e-06 -2.7654556e-06 2.0100033e-06 -396.71243 0 1721500 -396.71243 -396.71243 1.2042391e-07 3.7503763e-08 3.6827249e-07 -4.450453e-08 -396.71243 0 1721558 -396.71243 -396.71243 -8.83442e-09 -6.5688591e-09 -1.6556249e-08 -3.3781516e-09 -396.71243 0 Loop time of 1.20747 on 1 procs for 693 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.711950756 -396.712431015 -396.712431015 Force two-norm initial, final = 0.599837 2.23865e-11 Force max component initial, final = 0.403591 1.44496e-11 Final line search alpha, max atom move = 1 1.44496e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0138 | 1.0138 | 1.0138 | 0.0 | 83.96 Neigh | 0.016462 | 0.016462 | 0.016462 | 0.0 | 1.36 Comm | 0.035073 | 0.035073 | 0.035073 | 0.0 | 2.90 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.06 Other | | 0.1413 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1721558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721558 -396.58445 -396.58445 187.78484 251.87371 -268.16505 579.64584 -396.58445 0 1721600 -396.58591 -396.58591 -41.983244 -80.466856 -33.636054 -11.846824 -396.58591 0 1721700 -396.58597 -396.58597 1.2540176 4.9781561 2.6317156 -3.8478188 -396.58597 0 1721800 -396.58597 -396.58597 0.5649833 2.0002929 0.07494425 -0.38028722 -396.58597 0 1721900 -396.58597 -396.58597 0.056666898 0.068930708 0.023883745 0.077186241 -396.58597 0 1722000 -396.58597 -396.58597 -0.00045185204 -0.0017414478 -0.0056041286 0.0059900203 -396.58597 0 1722100 -396.58597 -396.58597 -1.2323062e-06 -3.1154517e-05 2.2419936e-05 5.0376623e-06 -396.58597 0 1722200 -396.58597 -396.58597 2.1942008e-08 -3.4714679e-06 2.9102226e-06 6.2707135e-07 -396.58597 0 1722300 -396.58597 -396.58597 1.9037154e-07 8.1391486e-07 -1.1787743e-07 -1.2492282e-07 -396.58597 0 1722395 -396.58597 -396.58597 4.3622843e-09 1.2436816e-09 1.0062685e-08 1.7804862e-09 -396.58597 0 Loop time of 0.994755 on 1 procs for 837 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.584450558 -396.585967996 -396.585967996 Force two-norm initial, final = 0.614251 9.27029e-12 Force max component initial, final = 0.505729 8.78295e-12 Final line search alpha, max atom move = 1 8.78295e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85864 | 0.85864 | 0.85864 | 0.0 | 86.32 Neigh | 0.035142 | 0.035142 | 0.035142 | 0.0 | 3.53 Comm | 0.024639 | 0.024639 | 0.024639 | 0.0 | 2.48 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.08 Other | | 0.07541 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722395 -396.43489 -396.43489 224.63231 -14.065152 -182.66209 870.62417 -396.43489 0 1722400 -396.43786 -396.43786 -346.56033 -327.95212 -151.48986 -560.239 -396.43786 0 1722500 -396.43954 -396.43954 -2.949674 -3.4179667 -2.3237709 -3.1072843 -396.43954 0 1722600 -396.43955 -396.43955 -1.6260831 -2.9869563 -1.1886806 -0.70261233 -396.43955 0 1722700 -396.43955 -396.43955 -0.17153611 -0.084942986 -1.5619608 1.1322955 -396.43955 0 1722800 -396.43955 -396.43955 0.043053944 -0.061977542 0.37118063 -0.18004126 -396.43955 0 1722900 -396.43955 -396.43955 -0.14624001 -0.092962878 -0.17532159 -0.17043556 -396.43955 0 1723000 -396.43955 -396.43955 0.0062206745 -0.015178724 -0.0069447392 0.040785487 -396.43955 0 1723100 -396.43955 -396.43955 0.0039794197 0.054404012 -0.045132523 0.0026667698 -396.43955 0 1723200 -396.43955 -396.43955 0.00042516607 0.00010803234 0.00082553043 0.00034193544 -396.43955 0 1723230 -396.43955 -396.43955 2.1160281e-06 2.7535301e-07 9.1333499e-06 -3.0606186e-06 -396.43955 0 Loop time of 1.27367 on 1 procs for 835 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.434886898 -396.439546203 -396.439546203 Force two-norm initial, final = 0.809054 9.63865e-09 Force max component initial, final = 0.759729 7.97309e-09 Final line search alpha, max atom move = 1 7.97309e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0247 | 1.0247 | 1.0247 | 0.0 | 80.45 Neigh | 0.090234 | 0.090234 | 0.090234 | 0.0 | 7.08 Comm | 0.037172 | 0.037172 | 0.037172 | 0.0 | 2.92 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.06 Other | | 0.1207 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723230 -396.27899 -396.27899 194.05642 -253.58855 -130.7201 966.47792 -396.27899 0 1723300 -396.28525 -396.28525 32.135261 23.069514 39.124795 34.211474 -396.28525 0 1723400 -396.28536 -396.28536 0.33375334 1.4054494 -3.2795944 2.875405 -396.28536 0 1723500 -396.28536 -396.28536 -2.1207938 -3.3096525 -0.4233547 -2.6293742 -396.28536 0 1723600 -396.28536 -396.28536 0.71312553 0.43536823 0.91030939 0.79369898 -396.28536 0 1723700 -396.28536 -396.28536 0.1842393 0.27918983 0.12738595 0.14614213 -396.28536 0 1723800 -396.28536 -396.28536 0.7338169 0.26369744 1.355137 0.58261624 -396.28536 0 1723900 -396.28536 -396.28536 0.057319483 0.086917897 0.027545102 0.05749545 -396.28536 0 1724000 -396.28536 -396.28536 -0.03919546 -0.039074137 -0.043980168 -0.034532076 -396.28536 0 1724100 -396.28536 -396.28536 -2.219212e-07 -2.3539197e-06 -1.6551896e-06 3.3433457e-06 -396.28536 0 1724200 -396.28536 -396.28536 -1.8110245e-07 -1.2975879e-07 -5.4944786e-08 -3.5860377e-07 -396.28536 0 1724298 -396.28536 -396.28536 -3.4163778e-09 -3.4405236e-09 -4.4536698e-09 -2.3549399e-09 -396.28536 0 Loop time of 1.58153 on 1 procs for 1068 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.278992174 -396.285357306 -396.285357306 Force two-norm initial, final = 0.917342 6.54468e-12 Force max component initial, final = 0.843631 3.88879e-12 Final line search alpha, max atom move = 1 3.88879e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3483 | 1.3483 | 1.3483 | 0.0 | 85.25 Neigh | 0.078471 | 0.078471 | 0.078471 | 0.0 | 4.96 Comm | 0.032604 | 0.032604 | 0.032604 | 0.0 | 2.06 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.07 Other | | 0.1209 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724298 -396.12326 -396.12326 161.98711 -346.21662 -67.686313 899.86427 -396.12326 0 1724300 -396.12357 -396.12357 84.496377 156.97392 158.10883 -61.593623 -396.12357 0 1724400 -396.1293 -396.1293 -9.4560532 -5.3300807 -14.141245 -8.8968334 -396.1293 0 1724500 -396.1293 -396.1293 0.29880551 -0.63964455 0.56083671 0.97522439 -396.1293 0 1724600 -396.1293 -396.1293 0.23686595 -0.27460443 0.42641279 0.55878949 -396.1293 0 1724700 -396.1293 -396.1293 0.13918771 0.17424901 0.14759456 0.095719571 -396.1293 0 1724800 -396.1293 -396.1293 -0.0088808415 -0.0094414013 -0.011471044 -0.0057300792 -396.1293 0 1724900 -396.1293 -396.1293 -5.8657059e-07 5.6385801e-06 -2.1046501e-05 1.3648209e-05 -396.1293 0 1725000 -396.1293 -396.1293 -9.1073277e-07 -7.9919292e-07 -7.0385927e-07 -1.2291461e-06 -396.1293 0 1725100 -396.1293 -396.1293 1.7170054e-07 1.6720878e-07 1.0154055e-07 2.4635228e-07 -396.1293 0 1725160 -396.1293 -396.1293 -5.1203012e-10 -3.9199499e-09 -1.6158832e-09 3.9997427e-09 -396.1293 0 Loop time of 1.75776 on 1 procs for 862 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.123260949 -396.12930334 -396.12930334 Force two-norm initial, final = 0.880836 5.77003e-12 Force max component initial, final = 0.785759 3.4917e-12 Final line search alpha, max atom move = 1 3.4917e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5515 | 1.5515 | 1.5515 | 0.0 | 88.27 Neigh | 0.059385 | 0.059385 | 0.059385 | 0.0 | 3.38 Comm | 0.04118 | 0.04118 | 0.04118 | 0.0 | 2.34 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.05 Other | | 0.1047 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725160 -395.97154 -395.97154 157.74989 -336.6874 -6.619019 816.55608 -395.97154 0 1725200 -395.9766 -395.9766 57.926537 103.77466 -7.684327 77.689273 -395.9766 0 1725300 -395.97699 -395.97699 2.2125969 26.147967 -14.032354 -5.4778226 -395.97699 0 1725400 -395.97701 -395.97701 1.3954278 -1.7014198 2.0875173 3.8001861 -395.97701 0 1725500 -395.97701 -395.97701 0.79426197 2.2004374 1.7562415 -1.5738929 -395.97701 0 1725600 -395.97701 -395.97701 0.76913615 0.29346188 1.4265918 0.58735477 -395.97701 0 1725700 -395.97701 -395.97701 0.53324699 0.20821475 0.84270464 0.54882159 -395.97701 0 1725800 -395.97701 -395.97701 0.13418286 0.17727951 0.024396822 0.20087226 -395.97701 0 1725900 -395.97701 -395.97701 0.0023547634 0.003140893 0.0013043566 0.0026190405 -395.97701 0 1726000 -395.97701 -395.97701 -6.1371872e-07 -0.00012389375 0.00021251061 -9.0458011e-05 -395.97701 0 1726100 -395.97701 -395.97701 2.7225972e-08 4.2213662e-07 -2.8241708e-06 2.4837121e-06 -395.97701 0 1726177 -395.97701 -395.97701 7.0744143e-08 9.5982059e-08 6.4909176e-08 5.1341193e-08 -395.97701 0 Loop time of 1.67951 on 1 procs for 1017 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.971539423 -395.977008921 -395.977008921 Force two-norm initial, final = 0.808157 1.10997e-10 Force max component initial, final = 0.713266 8.39001e-11 Final line search alpha, max atom move = 1 8.39001e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2893 | 1.2893 | 1.2893 | 0.0 | 76.77 Neigh | 0.1151 | 0.1151 | 0.1151 | 0.0 | 6.85 Comm | 0.094419 | 0.094419 | 0.094419 | 0.0 | 5.62 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.06 Other | | 0.1795 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 127 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726177 -395.82933 -395.82933 147.19815 -294.7922 9.8142769 726.57239 -395.82933 0 1726200 -395.83346 -395.83346 -4.7272443 -18.324054 -19.031003 23.173324 -395.83346 0 1726300 -395.83399 -395.83399 -1.4487278 1.5130085 -2.6323335 -3.2268586 -395.83399 0 1726400 -395.83399 -395.83399 -0.23950038 -0.63862081 -2.5177931 2.4379128 -395.83399 0 1726500 -395.83399 -395.83399 0.14553798 0.19458548 -0.34733674 0.58936518 -395.83399 0 1726600 -395.83399 -395.83399 0.00078425699 0.023806086 -0.015274328 -0.0061789862 -395.83399 0 1726700 -395.83399 -395.83399 4.7463608e-05 3.8832944e-05 7.5236745e-05 2.8321135e-05 -395.83399 0 1726800 -395.83399 -395.83399 5.063651e-06 7.4694194e-06 5.199926e-06 2.5216076e-06 -395.83399 0 1726900 -395.83399 -395.83399 -3.6440714e-08 -1.0198654e-07 -1.5218362e-09 -5.8137676e-09 -395.83399 0 1726914 -395.83399 -395.83399 -3.3240255e-09 -6.5579272e-09 -4.4652001e-10 -2.9676293e-09 -395.83399 0 Loop time of 0.952004 on 1 procs for 737 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.829332039 -395.833993485 -395.833993485 Force two-norm initial, final = 0.720226 1.2604e-11 Force max component initial, final = 0.634896 5.73414e-12 Final line search alpha, max atom move = 1 5.73414e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78966 | 0.78966 | 0.78966 | 0.0 | 82.95 Neigh | 0.032379 | 0.032379 | 0.032379 | 0.0 | 3.40 Comm | 0.022118 | 0.022118 | 0.022118 | 0.0 | 2.32 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.07 Other | | 0.107 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726914 -395.70131 -395.70131 112.77716 -259.14162 -38.005359 635.47847 -395.70131 0 1727000 -395.70496 -395.70496 -3.2697277 8.4277327 9.4516597 -27.688575 -395.70496 0 1727100 -395.70497 -395.70497 2.4755199 7.06785 3.0305665 -2.6718567 -395.70497 0 1727200 -395.70498 -395.70498 1.3042699 1.0548723 0.22379369 2.6341437 -395.70498 0 1727300 -395.70498 -395.70498 -0.009024063 -0.51928486 0.31002482 0.18218785 -395.70498 0 1727400 -395.70498 -395.70498 0.01420387 0.0092368657 0.017441941 0.015932804 -395.70498 0 1727500 -395.70498 -395.70498 0.0030375019 0.0019164705 0.0029910605 0.0042049748 -395.70498 0 1727600 -395.70498 -395.70498 0.00012865393 0.00017293769 0.00025449048 -4.146639e-05 -395.70498 0 1727700 -395.70498 -395.70498 2.8355882e-08 5.7753192e-09 5.1901304e-08 2.7391024e-08 -395.70498 0 1727701 -395.70498 -395.70498 -6.5852611e-09 2.7678562e-07 -2.457329e-07 -5.0808506e-08 -395.70498 0 Loop time of 1.54433 on 1 procs for 787 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 = -395.701311144 -395.704980292 -395.704980292 Force two-norm initial, final = 0.63146 3.40543e-10 Force max component initial, final = 0.555494 2.42077e-10 Final line search alpha, max atom move = 1 2.42077e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3275 | 1.3275 | 1.3275 | 0.0 | 85.96 Neigh | 0.029821 | 0.029821 | 0.029821 | 0.0 | 1.93 Comm | 0.052845 | 0.052845 | 0.052845 | 0.0 | 3.42 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.05 Other | | 0.1332 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727701 -395.59104 -395.59104 55.915189 -252.04424 -125.45259 545.2424 -395.59104 0 1727800 -395.59368 -395.59368 -1.7008843 1.2005163 2.3122274 -8.6153967 -395.59368 0 1727900 -395.59369 -395.59369 0.62919863 0.63927273 0.3439131 0.90441008 -395.59369 0 1728000 -395.59369 -395.59369 -0.043728579 0.45461871 -0.13908792 -0.44671653 -395.59369 0 1728100 -395.59369 -395.59369 -0.0017379818 0.017607997 -0.020881729 -0.0019402145 -395.59369 0 1728200 -395.59369 -395.59369 -8.1507937e-05 -0.00010945077 -8.7526453e-05 -4.7546581e-05 -395.59369 0 1728300 -395.59369 -395.59369 -2.0997124e-06 -1.2936047e-06 -1.5640747e-07 -4.8491251e-06 -395.59369 0 1728317 -395.59369 -395.59369 8.9486191e-06 3.1785224e-05 -7.3252428e-06 2.3858762e-06 -395.59369 0 Loop time of 1.03589 on 1 procs for 616 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 = -395.591044685 -395.593688857 -395.593688857 Force two-norm initial, final = 0.559681 2.88172e-08 Force max component initial, final = 0.476768 2.78052e-08 Final line search alpha, max atom move = 1 2.78052e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9136 | 0.9136 | 0.9136 | 0.0 | 88.19 Neigh | 0.043224 | 0.043224 | 0.043224 | 0.0 | 4.17 Comm | 0.020089 | 0.020089 | 0.020089 | 0.0 | 1.94 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.06 Other | | 0.05819 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728317 -395.50128 -395.50128 -6.2453888 -295.90929 -178.73924 455.91237 -395.50128 0 1728400 -395.503 -395.503 2.5387892 2.4776658 2.5934748 2.5452272 -395.503 0 1728500 -395.50301 -395.50301 -0.85746092 -1.1015028 0.096295765 -1.5671757 -395.50301 0 1728600 -395.50301 -395.50301 -0.27991936 -0.24632622 -0.5540803 -0.039351565 -395.50301 0 1728700 -395.50301 -395.50301 -0.014313716 0.062627202 -0.029378984 -0.076189366 -395.50301 0 1728800 -395.50301 -395.50301 -0.00072130036 -0.00017742582 -0.00141638 -0.00057009527 -395.50301 0 1728900 -395.50301 -395.50301 -7.2164627e-06 -1.1070113e-05 -6.5037743e-06 -4.0755011e-06 -395.50301 0 1729000 -395.50301 -395.50301 2.5344189e-08 1.5086599e-07 -9.5724745e-09 -6.5260952e-08 -395.50301 0 1729025 -395.50301 -395.50301 -3.0938439e-09 -1.0013731e-08 3.1857854e-09 -2.4535859e-09 -395.50301 0 Loop time of 1.26681 on 1 procs for 708 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 = -395.501279538 -395.503007054 -395.503007054 Force two-norm initial, final = 0.514756 1.17951e-11 Force max component initial, final = 0.39876 8.76151e-12 Final line search alpha, max atom move = 1 8.76151e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.095 | 1.095 | 1.095 | 0.0 | 86.44 Neigh | 0.021808 | 0.021808 | 0.021808 | 0.0 | 1.72 Comm | 0.02215 | 0.02215 | 0.02215 | 0.0 | 1.75 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.06 Other | | 0.1269 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1729025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729025 -395.43314 -395.43314 -93.546044 -428.34869 -187.32747 335.03803 -395.43314 0 1729100 -395.43398 -395.43398 -0.21475486 30.759625 -36.765575 5.3616849 -395.43398 0 1729200 -395.43399 -395.43399 -0.67394065 -0.63121079 -1.7520212 0.36141001 -395.43399 0 1729300 -395.43399 -395.43399 -3.486298 -1.3920057 -5.1709127 -3.8959755 -395.43399 0 1729400 -395.43399 -395.43399 -0.033181778 0.018379054 -1.0361331 0.91820876 -395.43399 0 1729500 -395.43399 -395.43399 -0.010302325 -0.1022464 0.10723363 -0.035894206 -395.43399 0 1729600 -395.43399 -395.43399 0.029807886 -0.27917529 -0.42909998 0.79769893 -395.43399 0 1729700 -395.43399 -395.43399 -0.012311353 0.059913847 -0.04972954 -0.047118366 -395.43399 0 1729800 -395.43399 -395.43399 0.024238569 0.012045978 0.032565503 0.028104227 -395.43399 0 1729900 -395.43399 -395.43399 7.9678598e-06 -4.9867314e-05 4.7617058e-05 2.6153836e-05 -395.43399 0 1730000 -395.43399 -395.43399 -4.4012337e-07 -4.0704824e-07 -6.1540515e-07 -2.9791673e-07 -395.43399 0 1730100 -395.43399 -395.43399 -3.3870154e-10 -8.5320768e-09 7.1523785e-09 3.6359368e-10 -395.43399 0 1730131 -395.43399 -395.43399 -5.3278679e-10 5.708028e-09 1.0109855e-09 -8.3173738e-09 -395.43399 0 Loop time of 1.3701 on 1 procs for 1106 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 = -395.433137916 -395.433987736 -395.433987736 Force two-norm initial, final = 0.508912 9.46159e-12 Force max component initial, final = 0.374723 7.27434e-12 Final line search alpha, max atom move = 1 7.27434e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1774 | 1.1774 | 1.1774 | 0.0 | 85.94 Neigh | 0.022849 | 0.022849 | 0.022849 | 0.0 | 1.67 Comm | 0.031664 | 0.031664 | 0.031664 | 0.0 | 2.31 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.08 Other | | 0.1369 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730131 -395.38563 -395.38563 -145.89761 -490.01154 -155.96838 208.28709 -395.38563 0 1730200 -395.38592 -395.38592 -7.9761355 -18.192144 -15.064101 9.3278392 -395.38592 0 1730300 -395.38594 -395.38594 2.0946579 8.9242247 0.38432617 -3.0245771 -395.38594 0 1730400 -395.38594 -395.38594 -0.4999419 -0.75252492 -1.1805003 0.43319953 -395.38594 0 1730500 -395.38594 -395.38594 -0.037012736 -0.041684177 -0.089234915 0.019880883 -395.38594 0 1730600 -395.38594 -395.38594 -0.0070208667 -0.0071658693 0.014150104 -0.028046835 -395.38594 0 1730700 -395.38594 -395.38594 0.00041528626 0.00055867995 0.00024185495 0.00044532389 -395.38594 0 1730800 -395.38594 -395.38594 -1.111055e-07 -2.2392156e-07 -2.2428221e-07 1.1488726e-07 -395.38594 0 1730900 -395.38594 -395.38594 -1.1635615e-07 4.0332616e-08 -2.0876346e-08 -3.6852473e-07 -395.38594 0 1731000 -395.38594 -395.38594 -2.4326396e-09 -1.9475658e-09 -9.2352342e-10 -4.4268294e-09 -395.38594 0 1731082 -395.38594 -395.38594 -4.2819504e-09 -4.0002377e-09 -5.1697233e-09 -3.6758903e-09 -395.38594 0 Loop time of 1.28921 on 1 procs for 951 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.385629494 -395.385939729 -395.385939729 Force two-norm initial, final = 0.48685 6.85158e-12 Force max component initial, final = 0.428699 4.52273e-12 Final line search alpha, max atom move = 1 4.52273e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0289 | 1.0289 | 1.0289 | 0.0 | 79.81 Neigh | 0.11277 | 0.11277 | 0.11277 | 0.0 | 8.75 Comm | 0.049167 | 0.049167 | 0.049167 | 0.0 | 3.81 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.08 Other | | 0.09705 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 98 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731082 -395.35965 -395.35965 -101.1828 -320.54009 -93.700883 110.69257 -395.35965 0 1731100 -395.35972 -395.35972 -31.294756 -17.110538 -76.084718 -0.68901315 -395.35972 0 1731200 -395.35974 -395.35974 2.7116582 4.7156008 8.3503892 -4.9310154 -395.35974 0 1731300 -395.35974 -395.35974 0.54368428 0.83615488 1.1224314 -0.32753345 -395.35974 0 1731400 -395.35974 -395.35974 -0.0093383431 -0.94568675 0.56051691 0.35715481 -395.35974 0 1731500 -395.35974 -395.35974 0.02855722 0.022688788 0.024691918 0.038290955 -395.35974 0 1731600 -395.35974 -395.35974 0.00069316872 0.00024885706 -0.0058661196 0.0076967687 -395.35974 0 1731700 -395.35974 -395.35974 2.8790217e-06 5.6605521e-06 -7.4388062e-06 1.0415319e-05 -395.35974 0 1731800 -395.35974 -395.35974 3.6169271e-07 4.3036498e-07 3.7912372e-07 2.7558943e-07 -395.35974 0 1731838 -395.35974 -395.35974 6.7663003e-10 8.6018086e-09 -6.5993078e-09 2.7389303e-11 -395.35974 0 Loop time of 1.30475 on 1 procs for 756 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.359650224 -395.359739531 -395.359739531 Force two-norm initial, final = 0.30825 6.48403e-11 Force max component initial, final = 0.280428 1.49816e-11 Final line search alpha, max atom move = 1 1.49816e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1052 | 1.1052 | 1.1052 | 0.0 | 84.71 Neigh | 0.018769 | 0.018769 | 0.018769 | 0.0 | 1.44 Comm | 0.035589 | 0.035589 | 0.035589 | 0.0 | 2.73 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.06 Other | | 0.1442 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1731838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731838 -395.35694 -395.35694 -12.56628 -33.168859 -13.983074 9.4530941 -395.35694 0 1731900 -395.35695 -395.35695 0.65338565 -2.2853676 0.95798326 3.2875413 -395.35695 0 1732000 -395.35695 -395.35695 1.0434155 0.35726105 1.8309643 0.9420211 -395.35695 0 1732100 -395.35696 -395.35696 0.40294406 -0.2714742 1.6685923 -0.18828596 -395.35696 0 1732200 -395.35696 -395.35696 2.7313107 2.0347192 4.0128154 2.1463976 -395.35696 0 1732300 -395.35696 -395.35696 0.0052595184 0.019765646 0.013067469 -0.01705456 -395.35696 0 1732400 -395.35696 -395.35696 0.0045199755 0.0079255416 -0.0020601111 0.007694496 -395.35696 0 1732500 -395.35696 -395.35696 0.00025605207 0.00036948443 5.6274369e-05 0.00034239743 -395.35696 0 1732600 -395.35696 -395.35696 9.9438625e-09 -2.867912e-07 4.5189806e-07 -1.3527527e-07 -395.35696 0 1732700 -395.35696 -395.35696 6.6413639e-09 -1.3283818e-08 1.1401321e-08 2.1806589e-08 -395.35696 0 1732718 -395.35696 -395.35696 -5.0255662e-09 7.9095898e-11 -7.3880312e-09 -7.7677635e-09 -395.35696 0 Loop time of 1.29433 on 1 procs for 880 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 = -395.35694347 -395.35695556 -395.35695556 Force two-norm initial, final = 0.0331664 9.63455e-12 Force max component initial, final = 0.0290172 6.79538e-12 Final line search alpha, max atom move = 1 6.79538e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1071 | 1.1071 | 1.1071 | 0.0 | 85.53 Neigh | 0.003994 | 0.003994 | 0.003994 | 0.0 | 0.31 Comm | 0.036136 | 0.036136 | 0.036136 | 0.0 | 2.79 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.07 Other | | 0.146 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732718 -395.37802 -395.37802 72.681107 261.21802 67.530484 -110.70519 -395.37802 0 1732800 -395.3781 -395.3781 0.27027386 -0.084002404 1.9402778 -1.0454538 -395.3781 0 1732900 -395.37811 -395.37811 0.60382027 0.57070545 1.1465921 0.094163238 -395.37811 0 1733000 -395.37811 -395.37811 0.08675464 -0.014257725 0.24041252 0.034109124 -395.37811 0 1733100 -395.37811 -395.37811 0.012026271 -0.0058260534 -0.0024991837 0.044404049 -395.37811 0 1733200 -395.37811 -395.37811 -0.00079585929 -0.0011782649 -0.0010360568 -0.00017325611 -395.37811 0 1733300 -395.37811 -395.37811 -7.1777648e-06 -1.3403823e-05 -1.6187961e-06 -6.5106757e-06 -395.37811 0 1733400 -395.37811 -395.37811 7.9479788e-08 7.4991578e-08 7.4179524e-08 8.9268264e-08 -395.37811 0 1733415 -395.37811 -395.37811 4.1015554e-08 2.7489452e-08 7.3491541e-08 2.2065667e-08 -395.37811 0 Loop time of 0.777176 on 1 procs for 697 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 = -395.378023777 -395.378105864 -395.378105864 Force two-norm initial, final = 0.255625 7.16168e-11 Force max component initial, final = 0.228521 6.42942e-11 Final line search alpha, max atom move = 1 6.42942e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.659 | 0.659 | 0.659 | 0.0 | 84.79 Neigh | 0.011961 | 0.011961 | 0.011961 | 0.0 | 1.54 Comm | 0.019889 | 0.019889 | 0.019889 | 0.0 | 2.56 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.08 Other | | 0.08552 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 1733415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733415 -395.42221 -395.42221 109.9655 455.61013 135.81058 -261.52421 -395.42221 0 1733500 -395.42256 -395.42256 -1.6012843 -0.96187542 -1.3150344 -2.5269431 -395.42256 0 1733600 -395.42258 -395.42258 -0.025611478 1.467599 -1.4883659 -0.056067493 -395.42258 0 1733700 -395.42258 -395.42258 -0.21056465 -0.018367654 -1.1852551 0.57192882 -395.42258 0 1733800 -395.42258 -395.42258 -0.049698135 -0.072342399 -0.037606861 -0.039145144 -395.42258 0 1733900 -395.42258 -395.42258 0.30075243 0.30052757 0.19476133 0.40696837 -395.42258 0 1734000 -395.42258 -395.42258 0.0083504849 0.012435535 -0.0017826779 0.014398598 -395.42258 0 1734100 -395.42258 -395.42258 0.0065443835 0.0075564732 0.00022474756 0.01185193 -395.42258 0 1734200 -395.42258 -395.42258 -4.2179304e-06 1.2119524e-05 -0.0002971543 0.00027238098 -395.42258 0 1734300 -395.42258 -395.42258 -5.5361131e-08 4.7806177e-07 -2.2179778e-07 -4.2234739e-07 -395.42258 0 1734348 -395.42258 -395.42258 -1.1116524e-08 -1.183139e-08 -1.1701441e-08 -9.8167421e-09 -395.42258 0 Loop time of 1.34227 on 1 procs for 933 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 = -395.422208053 -395.422577889 -395.422577889 Force two-norm initial, final = 0.476219 2.10145e-11 Force max component initial, final = 0.398587 1.0348e-11 Final line search alpha, max atom move = 1 1.0348e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1045 | 1.1045 | 1.1045 | 0.0 | 82.29 Neigh | 0.035862 | 0.035862 | 0.035862 | 0.0 | 2.67 Comm | 0.05072 | 0.05072 | 0.05072 | 0.0 | 3.78 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.06 Other | | 0.1501 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734348 -395.48907 -395.48907 49.498693 430.62718 178.17342 -460.30452 -395.48907 0 1734400 -395.49011 -395.49011 -36.247787 4.7421249 -137.26897 23.783484 -395.49011 0 1734500 -395.49016 -395.49016 1.0429698 0.69424515 0.70754269 1.7271215 -395.49016 0 1734600 -395.49016 -395.49016 0.3244758 0.11887761 0.40239879 0.45215099 -395.49016 0 1734700 -395.49016 -395.49016 0.11959848 1.1417086 -0.04843602 -0.73447714 -395.49016 0 1734800 -395.49016 -395.49016 0.019309349 0.019443672 0.017839294 0.020645082 -395.49016 0 1734900 -395.49016 -395.49016 1.841754e-05 2.4412628e-05 4.9522933e-05 -1.868294e-05 -395.49016 0 1735000 -395.49016 -395.49016 3.241463e-06 3.4896395e-06 4.1425061e-06 2.0922434e-06 -395.49016 0 1735100 -395.49016 -395.49016 -2.8608902e-08 8.6648895e-08 -1.3021781e-07 -4.2257794e-08 -395.49016 0 1735148 -395.49016 -395.49016 -5.7363125e-09 -9.5651299e-09 -6.3909566e-09 -1.2528511e-09 -395.49016 0 Loop time of 0.778692 on 1 procs for 800 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 = -395.489069738 -395.490164197 -395.490164197 Force two-norm initial, final = 0.578154 1.57545e-11 Force max component initial, final = 0.402692 8.36512e-12 Final line search alpha, max atom move = 1 8.36512e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66744 | 0.66744 | 0.66744 | 0.0 | 85.71 Neigh | 0.019216 | 0.019216 | 0.019216 | 0.0 | 2.47 Comm | 0.022627 | 0.022627 | 0.022627 | 0.0 | 2.91 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.09 Other | | 0.06857 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735148 -395.58033 -395.58033 -72.231509 259.57027 187.01384 -663.27864 -395.58033 0 1735200 -395.58256 -395.58256 -19.849818 -13.114454 -3.5184856 -42.916515 -395.58256 0 1735300 -395.58263 -395.58263 -4.8377049 2.2082504 -14.890291 -1.8310745 -395.58263 0 1735400 -395.58263 -395.58263 -0.96941244 -2.4676874 -0.30959726 -0.13095264 -395.58263 0 1735500 -395.58263 -395.58263 -0.16400688 0.36641995 -0.66956675 -0.18887385 -395.58263 0 1735600 -395.58263 -395.58263 -0.00095460056 -0.016742511 -0.0025068564 0.016385566 -395.58263 0 1735700 -395.58263 -395.58263 -3.779662e-06 6.0511397e-05 -8.3606784e-05 1.1756401e-05 -395.58263 0 1735800 -395.58263 -395.58263 -3.8664942e-07 -3.543069e-07 -4.3205702e-07 -3.7358433e-07 -395.58263 0 1735900 -395.58263 -395.58263 4.6928466e-09 5.7897961e-09 2.7659724e-09 5.5227714e-09 -395.58263 0 1735935 -395.58263 -395.58263 8.9202022e-10 8.4275024e-10 -3.2518916e-11 1.8658293e-09 -395.58263 0 Loop time of 1.46023 on 1 procs for 787 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.580330303 -395.582632055 -395.582632055 Force two-norm initial, final = 0.656217 2.42669e-12 Force max component initial, final = 0.580199 1.63249e-12 Final line search alpha, max atom move = 1 1.63249e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2138 | 1.2138 | 1.2138 | 0.0 | 83.12 Neigh | 0.047235 | 0.047235 | 0.047235 | 0.0 | 3.23 Comm | 0.059551 | 0.059551 | 0.059551 | 0.0 | 4.08 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.05 Other | | 0.1387 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735935 -395.69674 -395.69674 -148.87691 182.31273 157.66103 -786.60449 -395.69674 0 1736000 -395.70001 -395.70001 25.983406 31.648125 42.514719 3.7873738 -395.70001 0 1736100 -395.70007 -395.70007 -0.83876968 -0.32729511 -1.0605723 -1.1284417 -395.70007 0 1736200 -395.70007 -395.70007 -0.69603501 -0.082153203 -1.8797962 -0.1261556 -395.70007 0 1736300 -395.70007 -395.70007 0.04489833 -0.18863807 1.0661574 -0.74282438 -395.70007 0 1736400 -395.70007 -395.70007 0.00096333329 0.0010721442 0.00065488857 0.0011629671 -395.70007 0 1736500 -395.70007 -395.70007 -1.4840981e-05 -1.6410047e-05 -1.5106065e-05 -1.300683e-05 -395.70007 0 1736600 -395.70007 -395.70007 -1.0711684e-08 -1.5346924e-08 -1.5797601e-08 -9.9052694e-10 -395.70007 0 1736626 -395.70007 -395.70007 1.2045838e-08 8.7449942e-08 -9.795442e-08 4.6641991e-08 -395.70007 0 Loop time of 1.03742 on 1 procs for 691 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.69674071 -395.70006735 -395.70006735 Force two-norm initial, final = 0.73835 1.43573e-10 Force max component initial, final = 0.687916 8.56344e-11 Final line search alpha, max atom move = 1 8.56344e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89152 | 0.89152 | 0.89152 | 0.0 | 85.94 Neigh | 0.034283 | 0.034283 | 0.034283 | 0.0 | 3.30 Comm | 0.021194 | 0.021194 | 0.021194 | 0.0 | 2.04 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.06 Other | | 0.08964 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736626 -395.83499 -395.83499 -190.19315 191.66677 85.225492 -847.4717 -395.83499 0 1736700 -395.83882 -395.83882 -15.774533 30.988545 -64.651215 -13.660928 -395.83882 0 1736800 -395.83904 -395.83904 -2.7571037 -4.5314597 -2.9236956 -0.81615563 -395.83904 0 1736900 -395.83904 -395.83904 0.75548703 0.37408859 0.40481998 1.4875525 -395.83904 0 1737000 -395.83904 -395.83904 0.75243605 0.64677647 0.71671938 0.89381231 -395.83904 0 1737100 -395.83904 -395.83904 0.011510391 0.005111726 0.0086052912 0.020814156 -395.83904 0 1737200 -395.83904 -395.83904 -0.018078454 -0.031544203 0.013191975 -0.035883136 -395.83904 0 1737300 -395.83904 -395.83904 -0.00018940354 -0.00068090641 0.00068097128 -0.00056827548 -395.83904 0 1737400 -395.83904 -395.83904 5.6028813e-07 3.7592429e-08 4.290292e-06 -2.6470201e-06 -395.83904 0 1737499 -395.83904 -395.83904 -2.7019087e-09 -2.8516652e-09 -7.9034838e-10 -4.4637125e-09 -395.83904 0 Loop time of 1.10216 on 1 procs for 873 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.834994308 -395.839039193 -395.839039193 Force two-norm initial, final = 0.788778 5.64514e-12 Force max component initial, final = 0.740935 3.9032e-12 Final line search alpha, max atom move = 1 3.9032e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88298 | 0.88298 | 0.88298 | 0.0 | 80.11 Neigh | 0.04603 | 0.04603 | 0.04603 | 0.0 | 4.18 Comm | 0.059089 | 0.059089 | 0.059089 | 0.0 | 5.36 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.07 Other | | 0.1131 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 97 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737499 -395.98924 -395.98924 -204.05676 245.53879 13.553601 -871.26268 -395.98924 0 1737500 -395.98944 -395.98944 236.19247 331.97323 240.06968 136.53451 -395.98944 0 1737600 -395.99374 -395.99374 0.14059355 -7.9901893 -0.19790435 8.6098743 -395.99374 0 1737700 -395.99374 -395.99374 -1.2789013 -2.154483 -1.0486385 -0.63358244 -395.99374 0 1737800 -395.99375 -395.99375 -0.72662678 -1.1949331 -1.7949712 0.81002389 -395.99375 0 1737900 -395.99375 -395.99375 -0.40517894 -0.070814104 0.35981252 -1.5045352 -395.99375 0 1738000 -395.99375 -395.99375 -0.089807638 -0.038314387 -0.11744051 -0.11366802 -395.99375 0 1738100 -395.99375 -395.99375 -0.030503226 -0.057712417 -0.067105967 0.033308706 -395.99375 0 1738200 -395.99375 -395.99375 -0.026536496 -0.022584439 -0.01778853 -0.039236519 -395.99375 0 1738300 -395.99375 -395.99375 -4.2734094e-06 0.00011907875 -8.0409737e-05 -5.1489245e-05 -395.99375 0 1738400 -395.99375 -395.99375 2.0813689e-08 7.0617838e-08 -3.6666089e-08 2.848932e-08 -395.99375 0 1738432 -395.99375 -395.99375 -3.4307765e-10 1.2510834e-09 5.5677502e-10 -2.8370913e-09 -395.99375 0 Loop time of 1.34628 on 1 procs for 933 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 = -395.989237073 -395.993745607 -395.993745607 Force two-norm initial, final = 0.822309 5.06913e-12 Force max component initial, final = 0.761513 2.48011e-12 Final line search alpha, max atom move = 1 2.48011e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1314 | 1.1314 | 1.1314 | 0.0 | 84.04 Neigh | 0.03703 | 0.03703 | 0.03703 | 0.0 | 2.75 Comm | 0.072354 | 0.072354 | 0.072354 | 0.0 | 5.37 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.07 Other | | 0.1043 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 52 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 : 1738432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738432 -396.15189 -396.15189 -193.75183 311.20016 -6.0338079 -886.42183 -396.15189 0 1738500 -396.15658 -396.15658 74.602348 101.39534 117.65838 4.7533267 -396.15658 0 1738600 -396.15669 -396.15669 -0.22028029 0.097948095 -0.53968637 -0.21910261 -396.15669 0 1738700 -396.15669 -396.15669 -0.31022492 -0.52874316 -0.35135189 -0.050579711 -396.15669 0 1738800 -396.15669 -396.15669 0.22822592 -0.32716954 1.2002281 -0.18838082 -396.15669 0 1738900 -396.15669 -396.15669 -0.0026571297 -0.0028218349 -0.0031540552 -0.001995499 -396.15669 0 1739000 -396.15669 -396.15669 -9.8572503e-06 -1.3034534e-05 -8.2967957e-06 -8.2404214e-06 -396.15669 0 1739100 -396.15669 -396.15669 2.8351628e-08 4.319555e-08 3.4004281e-08 7.8550525e-09 -396.15669 0 1739114 -396.15669 -396.15669 7.5321827e-09 7.5783934e-09 2.3504539e-09 1.2667701e-08 -396.15669 0 Loop time of 1.01564 on 1 procs for 682 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.151886171 -396.156691223 -396.156691223 Force two-norm initial, final = 0.855095 1.36333e-11 Force max component initial, final = 0.774556 1.10712e-11 Final line search alpha, max atom move = 1 1.10712e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85989 | 0.85989 | 0.85989 | 0.0 | 84.67 Neigh | 0.028559 | 0.028559 | 0.028559 | 0.0 | 2.81 Comm | 0.020518 | 0.020518 | 0.020518 | 0.0 | 2.02 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.07 Other | | 0.1058 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 65 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 : 1739114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739114 -396.31496 -396.31496 -198.71792 339.86937 16.88715 -952.91027 -396.31496 0 1739200 -396.32025 -396.32025 0.084569785 -47.982186 -14.384422 62.620317 -396.32025 0 1739300 -396.3203 -396.3203 -1.2126754 -3.875289 1.661623 -1.4243601 -396.3203 0 1739400 -396.3203 -396.3203 -0.36619456 -0.86629621 -0.16091854 -0.071368938 -396.3203 0 1739500 -396.3203 -396.3203 -0.0048859681 0.021646231 0.011326834 -0.047630969 -396.3203 0 1739600 -396.3203 -396.3203 -0.00017532153 0.00059534878 -0.00020283695 -0.00091847642 -396.3203 0 1739700 -396.3203 -396.3203 -9.2128026e-05 0.00063621689 8.5402171e-05 -0.00099800314 -396.3203 0 1739800 -396.3203 -396.3203 -5.9297417e-06 1.4101467e-05 2.8447244e-05 -6.0337936e-05 -396.3203 0 1739900 -396.3203 -396.3203 -4.2748427e-09 -2.4523454e-08 -5.331465e-08 6.5013576e-08 -396.3203 0 1739922 -396.3203 -396.3203 -1.2627314e-08 -1.1503622e-08 -9.99282e-09 -1.63855e-08 -396.3203 0 Loop time of 0.809604 on 1 procs for 808 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 = -396.314956755 -396.320303056 -396.320303056 Force two-norm initial, final = 0.918772 2.34656e-11 Force max component initial, final = 0.832463 1.43181e-11 Final line search alpha, max atom move = 1 1.43181e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67797 | 0.67797 | 0.67797 | 0.0 | 83.74 Neigh | 0.029608 | 0.029608 | 0.029608 | 0.0 | 3.66 Comm | 0.028368 | 0.028368 | 0.028368 | 0.0 | 3.50 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.10 Other | | 0.07268 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739922 -396.47259 -396.47259 -255.75115 275.51244 54.416494 -1097.1824 -396.47259 0 1740000 -396.47888 -396.47888 -4.6383529 -28.405485 7.0834038 7.4070224 -396.47888 0 1740100 -396.47894 -396.47894 -1.6434822 0.29977268 -4.6768002 -0.55341908 -396.47894 0 1740200 -396.47894 -396.47894 -1.0630832 -2.8635745 -0.17359255 -0.15208251 -396.47894 0 1740300 -396.47894 -396.47894 -1.0996038 -0.87175717 -1.8298623 -0.5971919 -396.47894 0 1740400 -396.47894 -396.47894 -0.0037684328 -0.0232306 0.037860045 -0.025934744 -396.47894 0 1740500 -396.47894 -396.47894 0.023135253 0.033441689 0.010432782 0.025531288 -396.47894 0 1740600 -396.47894 -396.47894 0.00039446182 0.00044938585 0.00031403387 0.00041996575 -396.47894 0 1740700 -396.47894 -396.47894 1.3645841e-08 6.1935238e-08 -2.157935e-07 1.9479578e-07 -396.47894 0 1740800 -396.47894 -396.47894 1.7618283e-09 4.1209237e-09 -1.7426188e-09 2.9071799e-09 -396.47894 0 1740900 -396.47894 -396.47894 -2.3063076e-09 -2.8359182e-09 -7.7231542e-10 -3.3106892e-09 -396.47894 0 1740915 -396.47894 -396.47894 9.1716113e-10 -1.3048909e-09 -5.3501122e-11 4.1098754e-09 -396.47894 0 Loop time of 1.39467 on 1 procs for 993 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.472593859 -396.478941725 -396.478941725 Force two-norm initial, final = 1.02351 4.47463e-12 Force max component initial, final = 0.958288 3.59073e-12 Final line search alpha, max atom move = 1 3.59073e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.184 | 1.184 | 1.184 | 0.0 | 84.90 Neigh | 0.043488 | 0.043488 | 0.043488 | 0.0 | 3.12 Comm | 0.03117 | 0.03117 | 0.03117 | 0.0 | 2.23 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.07 Other | | 0.1348 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740915 -396.62193 -396.62193 -364.8509 59.091101 59.440533 -1213.0843 -396.62193 0 1741000 -396.62841 -396.62841 -8.0346179 3.4978228 25.086839 -52.688515 -396.62841 0 1741100 -396.62854 -396.62854 -22.568272 -32.420319 -4.3387254 -30.94577 -396.62854 0 1741200 -396.62857 -396.62857 0.12424353 -0.0068597871 2.374449 -1.9948587 -396.62857 0 1741300 -396.62857 -396.62857 0.60495111 0.53922348 0.51553628 0.76009358 -396.62857 0 1741400 -396.62857 -396.62857 0.0064253274 0.019858393 0.0084838068 -0.0090662181 -396.62857 0 1741500 -396.62857 -396.62857 0.004323404 0.0063762729 0.0028890245 0.0037049145 -396.62857 0 1741600 -396.62857 -396.62857 3.2174284e-06 -2.6918392e-06 6.0159724e-06 6.328152e-06 -396.62857 0 1741700 -396.62857 -396.62857 -1.8532258e-08 5.7508059e-08 1.2322669e-07 -2.3633153e-07 -396.62857 0 1741771 -396.62857 -396.62857 1.5090937e-08 1.3486162e-08 8.0239593e-09 2.3762689e-08 -396.62857 0 Loop time of 1.17689 on 1 procs for 856 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 = -396.621934227 -396.628573345 -396.628573345 Force two-norm initial, final = 1.09569 2.49093e-11 Force max component initial, final = 1.05924 2.0755e-11 Final line search alpha, max atom move = 1 2.0755e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97449 | 0.97449 | 0.97449 | 0.0 | 82.80 Neigh | 0.081938 | 0.081938 | 0.081938 | 0.0 | 6.96 Comm | 0.031852 | 0.031852 | 0.031852 | 0.0 | 2.71 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.07 Other | | 0.08755 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 158 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741771 -396.75645 -396.75645 -362.63097 -221.87141 109.77688 -975.79838 -396.75645 0 1741800 -396.75944 -396.75944 67.502728 53.164233 182.5382 -33.194247 -396.75944 0 1741900 -396.75969 -396.75969 0.35366441 0.090804529 -3.1810722 4.1512609 -396.75969 0 1742000 -396.75969 -396.75969 -0.023940232 -0.57352908 0.66558318 -0.1638748 -396.75969 0 1742100 -396.75969 -396.75969 -1.4454997 -1.6121641 2.0060245 -4.7303594 -396.75969 0 1742200 -396.75969 -396.75969 -0.050675494 -0.050407663 -0.048347052 -0.053271768 -396.75969 0 1742299 -396.75969 -396.75969 -0.0015991202 -0.0011637131 -0.0017400422 -0.0018936053 -396.75969 0 Loop time of 1.05668 on 1 procs for 528 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.756447238 -396.759689829 -396.759689829 Force two-norm initial, final = 0.90111 3.45793e-06 Force max component initial, final = 0.851785 1.65323e-06 Final line search alpha, max atom move = 1 1.65323e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78124 | 0.78124 | 0.78124 | 0.0 | 73.93 Neigh | 0.065516 | 0.065516 | 0.065516 | 0.0 | 6.20 Comm | 0.091466 | 0.091466 | 0.091466 | 0.0 | 8.66 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.05 Other | | 0.1178 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742299 -396.85925 -396.85925 -270.90085 -427.40582 210.46554 -595.76226 -396.85925 0 1742300 -396.85936 -396.85936 178.26196 68.820114 396.89542 69.070353 -396.85936 0 1742400 -396.8602 -396.8602 -4.3477189 3.3178576 -1.0288738 -15.332141 -396.8602 0 1742500 -396.86021 -396.86021 0.1935593 0.42778883 -0.37668805 0.52957711 -396.86021 0 1742600 -396.86021 -396.86021 -0.0029176819 -0.031441833 0.00710993 0.015578858 -396.86021 0 1742679 -396.86021 -396.86021 0.00032318666 0.0019783961 -0.001628987 0.00062015082 -396.86021 0 Loop time of 0.519673 on 1 procs for 380 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 = -396.859254411 -396.860210195 -396.860210195 Force two-norm initial, final = 0.672792 2.34383e-06 Force max component initial, final = 0.519925 1.72662e-06 Final line search alpha, max atom move = 1 1.72662e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38246 | 0.38246 | 0.38246 | 0.0 | 73.60 Neigh | 0.085072 | 0.085072 | 0.085072 | 0.0 | 16.37 Comm | 0.014063 | 0.014063 | 0.014063 | 0.0 | 2.71 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.08 Other | | 0.0376 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 67 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742679 -396.92695 -396.92695 -206.27206 -559.69855 275.89099 -335.00862 -396.92695 0 1742700 -396.92724 -396.92724 -6.7422878 7.4792606 -26.672518 -1.0336059 -396.92724 0 1742800 -396.9273 -396.9273 -1.8841321 -2.2131523 -4.0723326 0.63308864 -396.9273 0 1742900 -396.9273 -396.9273 -0.28212518 -1.1600771 -2.1896115 2.5033131 -396.9273 0 1743000 -396.9273 -396.9273 0.081347025 -0.29544334 -0.40371595 0.94320036 -396.9273 0 1743100 -396.9273 -396.9273 -0.063340324 -0.034620493 -0.082574878 -0.072825601 -396.9273 0 1743200 -396.9273 -396.9273 -4.3081578e-05 -0.00022016604 -0.00024336364 0.00033428495 -396.9273 0 1743300 -396.9273 -396.9273 -4.3034869e-05 -5.1673232e-05 -3.0154196e-05 -4.7277178e-05 -396.9273 0 1743400 -396.9273 -396.9273 -7.18059e-07 -1.5365624e-06 1.0593109e-07 -7.2354572e-07 -396.9273 0 1743500 -396.9273 -396.9273 -2.1972646e-08 -1.8738167e-08 -4.6804346e-08 -3.754233e-10 -396.9273 0 1743540 -396.9273 -396.9273 4.6255795e-09 2.3948134e-08 -1.1143892e-08 1.0724962e-09 -396.9273 0 Loop time of 1.09369 on 1 procs for 861 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 = -396.92695104 -396.927303962 -396.927303962 Force two-norm initial, final = 0.619295 2.37766e-11 Force max component initial, final = 0.488369 2.09003e-11 Final line search alpha, max atom move = 1 2.09003e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91121 | 0.91121 | 0.91121 | 0.0 | 83.31 Neigh | 0.045521 | 0.045521 | 0.045521 | 0.0 | 4.16 Comm | 0.028685 | 0.028685 | 0.028685 | 0.0 | 2.62 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.08 Other | | 0.1071 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743540 -396.96416 -396.96416 -133.84278 -581.06984 330.7592 -151.21769 -396.96416 0 1743600 -396.96435 -396.96435 1.089716 -4.1378919 1.646226 5.7608138 -396.96435 0 1743700 -396.96435 -396.96435 -0.78797117 -3.3197186 -0.60540945 1.5612146 -396.96435 0 1743800 -396.96435 -396.96435 -0.060696009 -0.28770393 -0.55170724 0.65732314 -396.96435 0 1743900 -396.96435 -396.96435 0.29779538 0.10263561 -0.10170388 0.89245441 -396.96435 0 1744000 -396.96435 -396.96435 -0.0017782152 -0.0029180631 -0.011765766 0.0093491834 -396.96435 0 1744100 -396.96435 -396.96435 0.031294566 0.0016623618 0.079879 0.012342338 -396.96435 0 1744188 -396.96435 -396.96435 0.004370417 0.03241907 0.015416789 -0.034724608 -396.96435 0 Loop time of 0.67607 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 = -396.964155689 -396.964351438 -396.964351438 Force two-norm initial, final = 0.598292 4.46165e-05 Force max component initial, final = 0.506946 3.02933e-05 Final line search alpha, max atom move = 1 3.02933e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58447 | 0.58447 | 0.58447 | 0.0 | 86.45 Neigh | 0.0047488 | 0.0047488 | 0.0047488 | 0.0 | 0.70 Comm | 0.019943 | 0.019943 | 0.019943 | 0.0 | 2.95 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.10 Other | | 0.06609 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1744188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744188 -396.97525 -396.97525 -43.110153 -487.51883 393.74559 -35.55722 -396.97525 0 1744200 -396.97539 -396.97539 -1.8031576 -2.3482899 -1.7716021 -1.2895808 -396.97539 0 1744300 -396.97539 -396.97539 -0.020256264 0.64896748 -0.98250754 0.27277126 -396.97539 0 1744400 -396.97539 -396.97539 0.032763052 -0.32496213 -0.2356307 0.65888198 -396.97539 0 1744500 -396.97539 -396.97539 0.13386587 -0.1083244 0.49796913 0.011952871 -396.97539 0 1744600 -396.97539 -396.97539 -0.0079041754 0.0057843054 0.024953832 -0.054450663 -396.97539 0 1744700 -396.97539 -396.97539 1.9688071e-05 6.4716724e-05 -1.0725678e-06 -4.5799438e-06 -396.97539 0 1744800 -396.97539 -396.97539 9.2006705e-08 1.7005589e-06 6.569462e-07 -2.081485e-06 -396.97539 0 1744890 -396.97539 -396.97539 6.7014623e-09 3.6579216e-09 1.0045857e-08 6.4006085e-09 -396.97539 0 Loop time of 0.892503 on 1 procs for 702 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 = -396.97524931 -396.975392143 -396.975392143 Force two-norm initial, final = 0.547615 1.24832e-11 Force max component initial, final = 0.425288 8.76034e-12 Final line search alpha, max atom move = 1 8.76034e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78424 | 0.78424 | 0.78424 | 0.0 | 87.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036852 | 0.036852 | 0.036852 | 0.0 | 4.13 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.09 Other | | 0.07047 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744890 -396.96224 -396.96224 44.695525 -344.87297 459.60269 19.356851 -396.96224 0 1744900 -396.96236 -396.96236 -0.55722766 11.70831 -13.635856 0.25586332 -396.96236 0 1745000 -396.96236 -396.96236 0.28468022 -0.33001464 0.92956704 0.25448826 -396.96236 0 1745100 -396.96236 -396.96236 0.02853608 0.28191423 0.016454201 -0.21276019 -396.96236 0 1745200 -396.96236 -396.96236 0.14166014 -0.20419346 0.44663759 0.1825363 -396.96236 0 1745300 -396.96236 -396.96236 0.01437428 0.047132505 -0.0055035961 0.0014939319 -396.96236 0 1745400 -396.96236 -396.96236 7.1775383e-05 3.8034245e-05 0.00010422807 7.3063839e-05 -396.96236 0 1745500 -396.96236 -396.96236 7.4758461e-08 6.5405699e-08 7.0246447e-08 8.8623237e-08 -396.96236 0 1745600 -396.96236 -396.96236 5.8919081e-09 4.2798367e-09 8.6933702e-09 4.7025175e-09 -396.96236 0 1745635 -396.96236 -396.96236 8.8160208e-11 4.0539485e-10 6.1003671e-10 -7.5095094e-10 -396.96236 0 Loop time of 1.15708 on 1 procs for 745 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.962240712 -396.962360076 -396.962360076 Force two-norm initial, final = 0.501643 1.58161e-12 Force max component initial, final = 0.400923 6.55098e-13 Final line search alpha, max atom move = 1 6.55098e-13 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0302 | 1.0302 | 1.0302 | 0.0 | 89.03 Neigh | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.11 Comm | 0.033962 | 0.033962 | 0.033962 | 0.0 | 2.94 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.07 Other | | 0.09067 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 2 Dangerous builds = 1 All done Total wall time: 0:41:34 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63903 3.63903 3.63903 Created orthogonal box = (0 0 0) to (4.45688 2.57318 121.858) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.94251 5.14637 6.30298 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 1 31 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -396.06213 -396.06213 151.36232 -1703.4517 -1703.4517 3860.9903 -396.06213 0 100 -396.21761 -396.21761 215.60173 277.81328 130.46538 238.52653 -396.21761 0 200 -396.22213 -396.22213 -16.627011 1.6112543 6.942244 -58.43453 -396.22213 0 300 -396.22377 -396.22377 490.9937 449.79632 622.79021 400.39459 -396.22377 0 400 -396.80626 -396.80626 1934.5084 1471.4547 1936.0064 2396.0641 -396.80626 0 500 -396.92542 -396.92542 -252.19168 332.46383 -284.62634 -804.41252 -396.92542 0 600 -396.9875 -396.9875 -177.83145 187.5893 155.07044 -876.15408 -396.9875 0 700 -397.00134 -397.00134 -55.428936 -18.54086 -79.869759 -67.876189 -397.00134 0 800 -397.00787 -397.00787 165.65973 253.61847 371.35845 -127.99772 -397.00787 0 900 -397.01127 -397.01127 -21.111515 -110.94009 32.126771 15.478776 -397.01127 0 1000 -397.01446 -397.01446 -5.0342855 44.219525 29.390337 -88.712718 -397.01446 0 1100 -397.01505 -397.01505 -33.308331 -42.887248 -52.059707 -4.9780383 -397.01505 0 1200 -397.01532 -397.01532 -14.347218 -20.318017 -20.243418 -2.4802177 -397.01532 0 1300 -397.01541 -397.01541 -24.194646 -17.290671 -39.311378 -15.981889 -397.01541 0 1400 -397.01555 -397.01555 -27.364281 -40.780584 -33.000617 -8.3116424 -397.01555 0 1500 -397.01585 -397.01585 18.482151 25.624011 -3.4743901 33.296831 -397.01585 0 1600 -397.01588 -397.01588 7.9525549 12.764762 11.580535 -0.4876327 -397.01588 0 1700 -397.0159 -397.0159 9.7058419 17.162396 9.687381 2.2677484 -397.0159 0 1800 -397.01594 -397.01594 -3.1552688 0.35279848 -1.0452453 -8.7733595 -397.01594 0 1900 -397.01594 -397.01594 -0.65910528 -0.22173092 -0.49435617 -1.2612288 -397.01594 0 2000 -397.01594 -397.01594 -0.29245538 -1.0198234 1.3637247 -1.2212674 -397.01594 0 2100 -397.01594 -397.01594 -0.007293688 0.020471637 -0.056596587 0.014243886 -397.01594 0 2200 -397.01594 -397.01594 0.08445767 0.13024427 0.14157226 -0.018443519 -397.01594 0 2300 -397.01594 -397.01594 0.00054585093 0.0029626776 -0.00069866467 -0.00062646016 -397.01594 0 2400 -397.01594 -397.01594 -0.0014385555 -0.0014602305 -0.0014089098 -0.0014465261 -397.01594 0 2500 -397.01594 -397.01594 3.8972079e-05 0.00063147788 0.0003836124 -0.00089817405 -397.01594 0 2600 -397.01594 -397.01594 -0.00021665282 -0.00036904765 -6.1870936e-05 -0.00021903986 -397.01594 0 2700 -397.01594 -397.01594 -5.6816329e-07 -2.0152714e-06 -1.7253526e-06 2.0361341e-06 -397.01594 0 2800 -397.01594 -397.01594 5.5154085e-08 4.1206011e-08 5.9224129e-08 6.5032115e-08 -397.01594 0 2900 -397.01594 -397.01594 -1.6000014e-09 -4.2238097e-09 1.3005017e-09 -1.8766962e-09 -397.01594 0 3000 -397.01594 -397.01594 -7.2014106e-11 -2.6998191e-09 7.5452479e-09 -5.0614712e-09 -397.01594 0 3008 -397.01594 -397.01594 -3.1730393e-09 -3.7318782e-09 -5.106206e-09 -6.8103373e-10 -397.01594 0 Loop time of 6.54062 on 1 procs for 3008 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.062125924 -397.015940995 -397.015940995 Force two-norm initial, final = 4.27357 5.79074e-12 Force max component initial, final = 3.36778 4.46702e-12 Final line search alpha, max atom move = 1 4.46702e-12 Iterations, force evaluations = 3008 6016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8696 | 4.8696 | 4.8696 | 0.0 | 74.45 Neigh | 0.95311 | 0.95311 | 0.95311 | 0.0 | 14.57 Comm | 0.24179 | 0.24179 | 0.24179 | 0.0 | 3.70 Output | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4755 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19687 ave 19687 max 19687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19687 Ave neighs/atom = 169.716 Neighbor list builds = 1054 Dangerous builds = 605 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3008 -396.95467 -396.95467 -66.561444 -3727.979 3433.007 95.287663 -396.95467 0 3100 -396.97454 -396.97454 -25.48716 -35.689141 7.8688794 -48.641218 -396.97454 0 3200 -396.97499 -396.97499 0.090496216 22.191014 8.7522608 -30.671786 -396.97499 0 3300 -396.97516 -396.97516 -2.1716792 30.487003 -18.267241 -18.734799 -396.97516 0 3400 -396.97531 -396.97531 -1.2627504 -0.070306229 -4.4760137 0.75806863 -396.97531 0 3500 -396.97535 -396.97535 -1.1698175 -0.73618185 -4.6005914 1.8273209 -396.97535 0 3600 -396.97541 -396.97541 -0.4709786 3.4504362 -4.0213114 -0.84206057 -396.97541 0 3700 -396.97542 -396.97542 -3.3722006 -5.6511402 -6.7896662 2.3242047 -396.97542 0 3800 -396.97542 -396.97542 -0.86435074 -1.1643475 -0.69944859 -0.72925616 -396.97542 0 3900 -396.97542 -396.97542 -2.4554196 -1.0487973 -6.5464283 0.22896688 -396.97542 0 4000 -396.97542 -396.97542 -1.5543586 -0.92397882 -3.4578576 -0.28123947 -396.97542 0 4100 -396.97542 -396.97542 -0.11138747 0.027745296 -0.02359116 -0.33831655 -396.97542 0 4200 -396.97542 -396.97542 0.053075818 0.058664549 -0.005625582 0.10618849 -396.97542 0 4300 -396.97542 -396.97542 0.92571869 1.1273062 0.59693746 1.0529124 -396.97542 0 4400 -396.97542 -396.97542 -0.13523699 -0.077957544 -0.10421242 -0.22354102 -396.97542 0 4500 -396.97542 -396.97542 0.0086236842 0.0096919597 0.019901395 -0.003722302 -396.97542 0 4600 -396.97542 -396.97542 0.014880154 0.0092384936 -0.0041906103 0.039592578 -396.97542 0 4700 -396.97542 -396.97542 -0.0016544725 -0.0017898266 -0.001226891 -0.0019467 -396.97542 0 4800 -396.97542 -396.97542 0.0012983443 0.001314484 0.0012689717 0.001311577 -396.97542 0 4900 -396.97542 -396.97542 -1.2738327e-09 2.0684744e-06 -2.1663925e-06 9.4096634e-08 -396.97542 0 5000 -396.97542 -396.97542 -1.8922277e-08 1.6013503e-07 -3.9434077e-07 1.7743891e-07 -396.97542 0 5100 -396.97542 -396.97542 4.0065709e-09 1.2773546e-09 1.7845141e-09 8.9578442e-09 -396.97542 0 5200 -396.97542 -396.97542 -2.7305483e-09 -7.8900623e-09 -1.9921814e-09 1.6905988e-09 -396.97542 0 5300 -396.97542 -396.97542 2.1337456e-10 -1.5565344e-08 6.2037348e-08 -4.583188e-08 -396.97542 0 5400 -396.97542 -396.97542 7.5001719e-09 5.1757574e-09 7.7253667e-09 9.5993915e-09 -396.97542 0 5493 -396.97542 -396.97542 -1.2384216e-09 -1.6838067e-09 -3.0338791e-09 1.0024212e-09 -396.97542 0 Loop time of 3.6197 on 1 procs for 2485 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.95466648 -396.975421682 -396.975421682 Force two-norm initial, final = 4.42572 3.92051e-12 Force max component initial, final = 3.25235 2.63922e-12 Final line search alpha, max atom move = 1 2.63922e-12 Iterations, force evaluations = 2485 4970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0372 | 3.0372 | 3.0372 | 0.0 | 83.91 Neigh | 0.13131 | 0.13131 | 0.13131 | 0.0 | 3.63 Comm | 0.1199 | 0.1199 | 0.1199 | 0.0 | 3.31 Output | 0.02063 | 0.02063 | 0.02063 | 0.0 | 0.57 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3106 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 216 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5493 -396.9751 -396.9751 0.87550912 -67.502495 70.198544 -0.06952149 -396.9751 0 5500 -396.9751 -396.9751 1.7252344 1.5926476 1.8235115 1.7595442 -396.9751 0 5600 -396.9751 -396.9751 0.06918408 0.05585467 0.12216511 0.029532458 -396.9751 0 5700 -396.9751 -396.9751 0.037745891 0.11046096 -0.078634287 0.081411 -396.9751 0 5800 -396.9751 -396.9751 0.035545227 -0.0059950537 0.15087834 -0.038247609 -396.9751 0 5900 -396.9751 -396.9751 0.0022419907 0.011158534 -0.0060463324 0.0016137699 -396.9751 0 6000 -396.9751 -396.9751 4.1809414e-07 1.2053936e-06 5.1431612e-07 -4.6542724e-07 -396.9751 0 6100 -396.9751 -396.9751 2.9614566e-08 2.6540168e-08 6.0068036e-08 2.2354952e-09 -396.9751 0 6139 -396.9751 -396.9751 6.0246319e-09 1.6386601e-08 -2.9281901e-09 4.6154853e-09 -396.9751 0 Loop time of 0.607551 on 1 procs for 646 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 = -396.975098543 -396.975101914 -396.975101914 Force two-norm initial, final = 0.0849597 1.53243e-11 Force max component initial, final = 0.061236 1.42952e-11 Final line search alpha, max atom move = 1 1.42952e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52767 | 0.52767 | 0.52767 | 0.0 | 86.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018592 | 0.018592 | 0.018592 | 0.0 | 3.06 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.11 Other | | 0.06047 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6139 -396.97414 -396.97414 3.1696998 -63.573075 71.983252 1.0989219 -396.97414 0 6200 -396.97414 -396.97414 -0.025675911 -0.084667963 -0.032620166 0.040260395 -396.97414 0 6300 -396.97414 -396.97414 0.0094344256 0.015663565 0.027242585 -0.014602873 -396.97414 0 6400 -396.97414 -396.97414 5.2332467e-05 0.0030804315 -0.0020438255 -0.00087960864 -396.97414 0 6500 -396.97414 -396.97414 -1.2381551e-05 6.1087691e-06 -2.6455626e-05 -1.6797798e-05 -396.97414 0 6600 -396.97414 -396.97414 -1.2256291e-06 -6.2461692e-07 -2.3387074e-06 -7.1356292e-07 -396.97414 0 6607 -396.97414 -396.97414 -3.694726e-08 1.1405574e-08 5.3807637e-08 -1.7605499e-07 -396.97414 0 Loop time of 0.75237 on 1 procs for 468 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.974141132 -396.974144419 -396.974144419 Force two-norm initial, final = 0.0837898 2.40323e-10 Force max component initial, final = 0.0627929 1.53578e-10 Final line search alpha, max atom move = 1 1.53578e-10 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63835 | 0.63835 | 0.63835 | 0.0 | 84.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013586 | 0.013586 | 0.013586 | 0.0 | 1.81 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.06 Other | | 0.09983 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6607 -396.97255 -396.97255 5.4237244 -59.632854 73.730629 2.1733985 -396.97255 0 6700 -396.97255 -396.97255 -0.0041952717 -0.013394236 0.042646715 -0.041838294 -396.97255 0 6800 -396.97255 -396.97255 -2.3048443e-05 -0.00064328829 -0.00011624617 0.00069038913 -396.97255 0 6900 -396.97255 -396.97255 -2.2371013e-07 1.3456175e-06 6.1893487e-06 -8.2060966e-06 -396.97255 0 7000 -396.97255 -396.97255 5.2229027e-07 3.7864626e-07 -8.7301725e-08 1.2755263e-06 -396.97255 0 7100 -396.97255 -396.97255 9.9523404e-10 3.7510713e-09 -9.7860645e-10 2.1323729e-10 -396.97255 0 7200 -396.97255 -396.97255 -1.5024252e-09 -5.2458933e-09 4.2394408e-09 -3.500823e-09 -396.97255 0 Loop time of 0.536715 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.972548263 -396.97255149 -396.97255149 Force two-norm initial, final = 0.0827567 7.09151e-12 Force max component initial, final = 0.0643173 4.57639e-12 Final line search alpha, max atom move = 1 4.57639e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46714 | 0.46714 | 0.46714 | 0.0 | 87.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016277 | 0.016277 | 0.016277 | 0.0 | 3.03 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.11 Other | | 0.05261 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7200 -396.97032 -396.97032 7.6521604 -55.703235 75.425532 3.2341845 -396.97032 0 7300 -396.97033 -396.97033 0.17968492 0.17676187 0.20028128 0.16201162 -396.97033 0 7400 -396.97033 -396.97033 -0.001031155 3.5459445e-05 -0.0017203765 -0.0014085481 -396.97033 0 7500 -396.97033 -396.97033 1.8432311e-05 1.2524132e-05 3.0853393e-05 1.1919408e-05 -396.97033 0 7600 -396.97033 -396.97033 2.0101307e-08 5.6562242e-08 9.032207e-08 -8.6580391e-08 -396.97033 0 7700 -396.97033 -396.97033 -7.2021155e-09 -4.5933031e-09 -2.15325e-08 4.5194562e-09 -396.97033 0 7717 -396.97033 -396.97033 1.3214054e-08 1.6048662e-08 2.0785898e-09 2.1514912e-08 -396.97033 0 Loop time of 0.585665 on 1 procs for 517 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.970322076 -396.970325266 -396.970325266 Force two-norm initial, final = 0.0818646 2.35448e-11 Force max component initial, final = 0.0657961 1.87683e-11 Final line search alpha, max atom move = 1 1.87683e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51141 | 0.51141 | 0.51141 | 0.0 | 87.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015159 | 0.015159 | 0.015159 | 0.0 | 2.59 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.09 Other | | 0.05845 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7717 -396.96747 -396.96747 9.8752284 -51.795159 77.052376 4.3684682 -396.96747 0 7800 -396.96747 -396.96747 -0.046706772 0.0086755227 0.036719857 -0.1855157 -396.96747 0 7900 -396.96747 -396.96747 -0.0034370902 0.0016805809 -0.0093986646 -0.0025931869 -396.96747 0 8000 -396.96747 -396.96747 -9.9403533e-06 -7.9315751e-06 -1.0818239e-05 -1.1071246e-05 -396.96747 0 8100 -396.96747 -396.96747 1.1378885e-06 1.2258096e-06 1.0916255e-06 1.0962303e-06 -396.96747 0 8200 -396.96747 -396.96747 6.801769e-09 1.0577729e-08 3.9578073e-09 5.8697708e-09 -396.96747 0 8300 -396.96747 -396.96747 -1.7344201e-09 4.812052e-09 -5.6045574e-09 -4.410755e-09 -396.96747 0 8340 -396.96747 -396.96747 -7.1011515e-10 -1.2332835e-09 -1.0045587e-09 1.0749676e-10 -396.96747 0 Loop time of 0.758778 on 1 procs for 623 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 = -396.967465087 -396.967468256 -396.967468256 Force two-norm initial, final = 0.0811106 1.89589e-12 Force max component initial, final = 0.0672156 1.0759e-12 Final line search alpha, max atom move = 1 1.0759e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60331 | 0.60331 | 0.60331 | 0.0 | 79.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046102 | 0.046102 | 0.046102 | 0.0 | 6.08 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.08 Other | | 0.1086 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8340 -396.96398 -396.96398 12.117796 -47.910334 78.595191 5.6685322 -396.96398 0 8400 -396.96398 -396.96398 -0.32451777 -0.30202176 -0.2484433 -0.42308823 -396.96398 0 8500 -396.96398 -396.96398 0.0017093031 -0.0007509427 0.004633468 0.0012453841 -396.96398 0 8600 -396.96398 -396.96398 8.7796962e-05 -0.00022471169 0.00015913237 0.00032897022 -396.96398 0 8700 -396.96398 -396.96398 -3.3817455e-05 -3.3713148e-05 -3.3503594e-05 -3.4235622e-05 -396.96398 0 8800 -396.96398 -396.96398 -9.6317146e-08 -1.1460933e-07 -1.3161214e-08 -1.6118089e-07 -396.96398 0 8861 -396.96398 -396.96398 -9.932454e-09 -1.1416424e-08 -8.5690739e-09 -9.8118636e-09 -396.96398 0 Loop time of 0.510888 on 1 procs for 521 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 = -396.963980773 -396.96398393 -396.96398393 Force two-norm initial, final = 0.0804879 1.51974e-11 Force max component initial, final = 0.068562 9.95957e-12 Final line search alpha, max atom move = 1 9.95957e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44599 | 0.44599 | 0.44599 | 0.0 | 87.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015188 | 0.015188 | 0.015188 | 0.0 | 2.97 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.11 Other | | 0.04907 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8861 -396.95987 -396.95987 14.408004 -44.042665 80.037376 7.2293007 -396.95987 0 8900 -396.95988 -396.95988 -0.4965096 0.0010062575 -0.60142745 -0.88910761 -396.95988 0 9000 -396.95988 -396.95988 0.00080556183 0.0022557262 0.001878274 -0.0017173147 -396.95988 0 9100 -396.95988 -396.95988 5.1072774e-05 -0.00015575772 0.00013588595 0.00017309009 -396.95988 0 9200 -396.95988 -396.95988 1.2273388e-05 9.1122088e-06 1.2921671e-05 1.4786285e-05 -396.95988 0 9300 -396.95988 -396.95988 2.095878e-08 3.9915373e-08 4.612749e-08 -2.3166524e-08 -396.95988 0 9377 -396.95988 -396.95988 9.0853192e-10 1.842041e-10 7.0283892e-10 1.8385528e-09 -396.95988 0 Loop time of 0.954247 on 1 procs for 516 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.959874188 -396.959877333 -396.959877333 Force two-norm initial, final = 0.0799893 3.05609e-12 Force max component initial, final = 0.0698207 1.60388e-12 Final line search alpha, max atom move = 1 1.60388e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79876 | 0.79876 | 0.79876 | 0.0 | 83.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015262 | 0.015262 | 0.015262 | 0.0 | 1.60 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.06 Other | | 0.1396 | | | 14.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9377 -396.95515 -396.95515 16.777721 -40.176576 81.36215 9.1475873 -396.95515 0 9400 -396.95516 -396.95516 0.15952213 0.14223629 0.064350797 0.2719793 -396.95516 0 9500 -396.95516 -396.95516 0.023215779 0.045818667 0.012502006 0.011326664 -396.95516 0 9600 -396.95516 -396.95516 1.8327739e-05 -0.00026733832 3.5334231e-05 0.0002869873 -396.95516 0 9700 -396.95516 -396.95516 9.0281795e-08 1.7848677e-07 2.7556259e-07 -1.8320397e-07 -396.95516 0 9800 -396.95516 -396.95516 -1.9880477e-08 -1.6188846e-07 8.6624468e-08 1.5622564e-08 -396.95516 0 9857 -396.95516 -396.95516 1.4595849e-08 -6.3877398e-08 5.5967568e-08 5.1697377e-08 -396.95516 0 Loop time of 0.988484 on 1 procs for 480 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.955152613 -396.955155744 -396.955155744 Force two-norm initial, final = 0.0796109 8.7205e-11 Force max component initial, final = 0.0709771 5.5727e-11 Final line search alpha, max atom move = 1 5.5727e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83423 | 0.83423 | 0.83423 | 0.0 | 84.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055499 | 0.055499 | 0.055499 | 0.0 | 5.61 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.05 Other | | 0.09814 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9857 -396.94983 -396.94983 19.261444 -36.287532 82.552359 11.519506 -396.94983 0 9900 -396.94983 -396.94983 -0.0059791381 0.033271586 -0.048540276 -0.0026687241 -396.94983 0 10000 -396.94983 -396.94983 0.010975734 0.010072018 0.0078441967 0.015010988 -396.94983 0 10100 -396.94983 -396.94983 8.4303757e-07 -2.9284884e-06 -2.0301786e-06 7.4877797e-06 -396.94983 0 10200 -396.94983 -396.94983 -1.7053685e-08 -4.9166305e-09 6.9141468e-09 -5.3158571e-08 -396.94983 0 10300 -396.94983 -396.94983 6.2444585e-09 9.6981004e-10 2.8650264e-09 1.4898539e-08 -396.94983 0 10400 -396.94983 -396.94983 9.2942463e-09 5.258692e-09 1.1571351e-08 1.1052696e-08 -396.94983 0 10433 -396.94983 -396.94983 8.1579319e-09 9.0890506e-09 2.1613507e-09 1.3223394e-08 -396.94983 0 Loop time of 0.692284 on 1 procs for 576 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.94982625 -396.949829371 -396.949829371 Force two-norm initial, final = 0.0793577 1.44073e-11 Force max component initial, final = 0.0720162 1.15359e-11 Final line search alpha, max atom move = 1 1.15359e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60844 | 0.60844 | 0.60844 | 0.0 | 87.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015876 | 0.015876 | 0.015876 | 0.0 | 2.29 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.08 Other | | 0.06728 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 10433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10433 -396.94391 -396.94391 21.895336 -32.34365 83.5907 14.438959 -396.94391 0 10500 -396.94391 -396.94391 0.22521588 0.27265212 0.48243197 -0.079436447 -396.94391 0 10600 -396.94391 -396.94391 0.091902432 0.13164589 0.094730164 0.049331248 -396.94391 0 10700 -396.94391 -396.94391 0.0029911349 0.0043539166 -0.009270516 0.013890004 -396.94391 0 10800 -396.94391 -396.94391 0.00037336535 -0.0059196738 -0.0038014472 0.010841217 -396.94391 0 10900 -396.94391 -396.94391 5.1428613e-07 -4.5890644e-06 1.4477931e-06 4.6841296e-06 -396.94391 0 10962 -396.94391 -396.94391 1.7819077e-09 -1.2319169e-08 2.4423362e-09 1.5222556e-08 -396.94391 0 Loop time of 0.778851 on 1 procs for 529 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.943908941 -396.943912077 -396.943912077 Force two-norm initial, final = 0.0792502 1.8157e-11 Force max component initial, final = 0.072923 1.32801e-11 Final line search alpha, max atom move = 1 1.32801e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72045 | 0.72045 | 0.72045 | 0.0 | 92.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013685 | 0.013685 | 0.013685 | 0.0 | 1.76 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.06 Other | | 0.04414 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 10962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10962 -396.93742 -396.93742 24.715579 -28.307427 84.459612 17.994553 -396.93742 0 11000 -396.93742 -396.93742 0.9544672 1.6432363 -0.090604811 1.3107701 -396.93742 0 11100 -396.93742 -396.93742 0.011470608 0.012386811 0.012062383 0.0099626311 -396.93742 0 11200 -396.93742 -396.93742 -0.0016967431 -0.0011399789 -0.0020138235 -0.0019364268 -396.93742 0 11300 -396.93742 -396.93742 2.6555135e-06 -5.5947683e-06 2.5856659e-05 -1.2295351e-05 -396.93742 0 11400 -396.93742 -396.93742 3.0797125e-08 2.5447928e-08 3.59019e-08 3.1041546e-08 -396.93742 0 11443 -396.93742 -396.93742 7.6333331e-09 9.9901919e-09 5.0073555e-09 7.9024518e-09 -396.93742 0 Loop time of 0.435253 on 1 procs for 481 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 = -396.937418924 -396.937422147 -396.937422147 Force two-norm initial, final = 0.0793306 1.39664e-11 Force max component initial, final = 0.0736822 8.71587e-12 Final line search alpha, max atom move = 1 8.71587e-12 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37943 | 0.37943 | 0.37943 | 0.0 | 87.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012977 | 0.012977 | 0.012977 | 0.0 | 2.98 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.10 Other | | 0.0423 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 11443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11443 -396.93038 -396.93038 27.756436 -24.138334 85.14143 22.266212 -396.93038 0 11500 -396.93038 -396.93038 0.065211239 0.13127493 0.25888407 -0.19452529 -396.93038 0 11600 -396.93038 -396.93038 0.0072271238 -0.016674367 -0.020303806 0.058659544 -396.93038 0 11700 -396.93038 -396.93038 6.9601789e-05 -0.00035287077 0.00031587848 0.00024579766 -396.93038 0 11800 -396.93038 -396.93038 2.8037274e-07 4.6271618e-06 3.1336121e-05 -3.5122165e-05 -396.93038 0 11900 -396.93038 -396.93038 -1.8090345e-09 -1.4432827e-10 -2.3023174e-09 -2.9804579e-09 -396.93038 0 11947 -396.93038 -396.93038 1.9661747e-09 6.5912538e-09 -4.8659673e-09 4.1732377e-09 -396.93038 0 Loop time of 0.648421 on 1 procs for 504 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.930379613 -396.930383068 -396.930383068 Force two-norm initial, final = 0.079669 1.03646e-11 Force max component initial, final = 0.0742783 5.75059e-12 Final line search alpha, max atom move = 1 5.75059e-12 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56179 | 0.56179 | 0.56179 | 0.0 | 86.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013047 | 0.013047 | 0.013047 | 0.0 | 2.01 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.07 Other | | 0.07302 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11947 -396.92282 -396.92282 31.04756 -19.796567 85.618469 27.320777 -396.92282 0 12000 -396.92282 -396.92282 0.56668369 -0.0089603239 1.2087622 0.50024923 -396.92282 0 12100 -396.92282 -396.92282 0.083111454 0.075288825 0.036950246 0.13709529 -396.92282 0 12200 -396.92282 -396.92282 0.093676376 0.10360783 -0.014573221 0.19199452 -396.92282 0 12270 -396.92282 -396.92282 0.018674489 0.0129698 0.044896265 -0.0018425983 -396.92282 0 Loop time of 0.304524 on 1 procs for 323 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.922820394 -396.922824341 -396.922824341 Force two-norm initial, final = 0.0803656 4.25149e-05 Force max component initial, final = 0.0746959 3.91677e-05 Final line search alpha, max atom move = 1 3.91677e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26536 | 0.26536 | 0.26536 | 0.0 | 87.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090549 | 0.0090549 | 0.0090549 | 0.0 | 2.97 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.02 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.11 Other | | 0.02971 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12270 -396.91478 -396.91478 34.62845 -15.236055 85.918022 33.203384 -396.91478 0 12300 -396.91478 -396.91478 0.8368199 2.6514792 1.2523205 -1.39334 -396.91478 0 12400 -396.91478 -396.91478 0.21200059 0.69669794 -0.66334786 0.60265169 -396.91478 0 12500 -396.91478 -396.91478 0.067617616 0.4487029 0.16319366 -0.40904372 -396.91478 0 12600 -396.91478 -396.91478 0.11269243 0.034251602 0.13493392 0.16889176 -396.91478 0 12700 -396.91478 -396.91478 -9.6884251e-05 0.00020348261 -0.00035442697 -0.0001397084 -396.91478 0 12800 -396.91478 -396.91478 3.3952875e-06 4.9988771e-05 -4.1257966e-05 1.4550573e-06 -396.91478 0 12852 -396.91478 -396.91478 -6.5080445e-07 -4.7618312e-07 -6.680642e-07 -8.0816602e-07 -396.91478 0 Loop time of 0.676912 on 1 procs for 582 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 = -396.914777415 -396.914782272 -396.914782272 Force two-norm initial, final = 0.0815823 1.11187e-09 Force max component initial, final = 0.0749589 7.05094e-10 Final line search alpha, max atom move = 1 7.05094e-10 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60624 | 0.60624 | 0.60624 | 0.0 | 89.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016475 | 0.016475 | 0.016475 | 0.0 | 2.43 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.09 Other | | 0.05347 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12852 -396.90629 -396.90629 38.448687 -10.478857 85.888373 39.936545 -396.90629 0 12900 -396.9063 -396.9063 0.37332836 0.54833265 0.48681506 0.084837377 -396.9063 0 13000 -396.9063 -396.9063 -0.019689019 -0.085579968 0.055382166 -0.028869256 -396.9063 0 13100 -396.9063 -396.9063 -0.0024807222 -0.0014902752 0.01721333 -0.023165221 -396.9063 0 13200 -396.9063 -396.9063 -0.0011877662 -0.0011300899 -0.0010789946 -0.0013542142 -396.9063 0 13300 -396.9063 -396.9063 1.8464057e-09 3.6081285e-08 -2.2715655e-08 -7.826413e-09 -396.9063 0 13400 -396.9063 -396.9063 -2.0829122e-08 -2.0094447e-08 -3.8808039e-08 -3.5848811e-09 -396.9063 0 13422 -396.9063 -396.9063 3.8357747e-10 7.8016818e-10 -2.3169422e-09 2.6875064e-09 -396.9063 0 Loop time of 0.79344 on 1 procs for 570 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 = -396.906294309 -396.906300711 -396.906300711 Force two-norm initial, final = 0.0833622 4.18922e-12 Force max component initial, final = 0.0749349 2.34481e-12 Final line search alpha, max atom move = 1 2.34481e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71564 | 0.71564 | 0.71564 | 0.0 | 90.19 Neigh | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.13 Comm | 0.015067 | 0.015067 | 0.015067 | 0.0 | 1.90 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.07 Other | | 0.06102 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 13422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13422 -396.89742 -396.89742 42.545955 -5.4976761 85.647499 47.488043 -396.89742 0 13500 -396.89743 -396.89743 0.080633057 -0.17285739 0.2254674 0.18928916 -396.89743 0 13600 -396.89743 -396.89743 0.034336597 -0.071439703 0.085444614 0.089004879 -396.89743 0 13700 -396.89743 -396.89743 0.0083477411 0.0049902751 0.0077689809 0.012283967 -396.89743 0 13800 -396.89743 -396.89743 -8.8138561e-05 0.00010765898 0.00016735519 -0.00053942985 -396.89743 0 13900 -396.89743 -396.89743 7.5293559e-10 -4.9982535e-09 -4.1469636e-09 1.1404024e-08 -396.89743 0 13911 -396.89743 -396.89743 -7.8366389e-08 -9.6362035e-08 -1.1488684e-07 -2.3850294e-08 -396.89743 0 Loop time of 0.645321 on 1 procs for 489 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 = -396.897422835 -396.897431656 -396.897431656 Force two-norm initial, final = 0.0859388 1.32904e-10 Force max component initial, final = 0.0747268 1.00237e-10 Final line search alpha, max atom move = 1 1.00237e-10 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56047 | 0.56047 | 0.56047 | 0.0 | 86.85 Neigh | 0.001585 | 0.001585 | 0.001585 | 0.0 | 0.25 Comm | 0.013165 | 0.013165 | 0.013165 | 0.0 | 2.04 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.09 Other | | 0.06945 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 13911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13911 -396.88822 -396.88822 46.845187 -0.3666678 85.135059 55.76717 -396.88822 0 14000 -396.88824 -396.88824 -0.90393618 -1.9877457 -0.37991692 -0.34414595 -396.88824 0 14100 -396.88824 -396.88824 -0.67596637 0.28876731 -1.1469973 -1.1696691 -396.88824 0 14200 -396.88824 -396.88824 -0.11581829 -0.20176449 -0.089992803 -0.055697577 -396.88824 0 14300 -396.88824 -396.88824 0.060770727 -0.34198102 0.27951083 0.24478237 -396.88824 0 14400 -396.88824 -396.88824 0.0010780976 0.0064453442 -0.00023738268 -0.0029736687 -396.88824 0 14500 -396.88824 -396.88824 6.3765338e-06 -2.4047555e-05 6.5009558e-06 3.6676201e-05 -396.88824 0 14600 -396.88824 -396.88824 6.1977728e-07 9.6700753e-07 2.7790191e-06 -1.8866948e-06 -396.88824 0 14700 -396.88824 -396.88824 9.9886967e-08 7.3209458e-08 1.4033912e-07 8.6112325e-08 -396.88824 0 14755 -396.88824 -396.88824 -1.7567146e-09 -1.5591545e-09 -1.1295812e-09 -2.5814082e-09 -396.88824 0 Loop time of 0.994364 on 1 procs for 844 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 = -396.888223175 -396.888235549 -396.888235549 Force two-norm initial, final = 0.0893591 3.21239e-12 Force max component initial, final = 0.074282 2.25237e-12 Final line search alpha, max atom move = 1 2.25237e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86243 | 0.86243 | 0.86243 | 0.0 | 86.73 Neigh | 0.002038 | 0.002038 | 0.002038 | 0.0 | 0.20 Comm | 0.02373 | 0.02373 | 0.02373 | 0.0 | 2.39 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.09 Other | | 0.1051 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 14755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14755 -396.87876 -396.87876 51.232144 4.7747674 84.337199 64.584465 -396.87876 0 14800 -396.87878 -396.87878 0.77341185 -0.083440403 1.522131 0.881545 -396.87878 0 14900 -396.87878 -396.87878 0.7782911 1.8730037 0.29788988 0.1639797 -396.87878 0 15000 -396.87878 -396.87878 -0.18221916 0.0089519498 -0.63754871 0.081939291 -396.87878 0 15100 -396.87878 -396.87878 -0.12101189 -0.095541416 0.02296968 -0.29046393 -396.87878 0 15200 -396.87878 -396.87878 4.7142642e-05 0.00019061352 0.00028644689 -0.00033563248 -396.87878 0 15300 -396.87878 -396.87878 -1.5417015e-07 3.1015659e-07 -4.9700888e-07 -2.7565817e-07 -396.87878 0 15400 -396.87878 -396.87878 1.6693996e-08 2.6172992e-08 9.6021842e-09 1.4306812e-08 -396.87878 0 15419 -396.87878 -396.87878 6.4526237e-09 8.4287552e-09 6.4318217e-09 4.4972942e-09 -396.87878 0 Loop time of 0.618025 on 1 procs for 664 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 = -396.878763748 -396.878781007 -396.878781007 Force two-norm initial, final = 0.093594 1.12573e-11 Force max component initial, final = 0.0735884 7.35493e-12 Final line search alpha, max atom move = 1 7.35493e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53909 | 0.53909 | 0.53909 | 0.0 | 87.23 Neigh | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.13 Comm | 0.018198 | 0.018198 | 0.018198 | 0.0 | 2.94 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.11 Other | | 0.05909 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 15419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15419 -396.86912 -396.86912 55.506646 9.667581 83.242753 73.609605 -396.86912 0 15500 -396.86914 -396.86914 0.55230804 -1.3223987 1.1196667 1.8596561 -396.86914 0 15600 -396.86914 -396.86914 -0.043880784 -0.2835874 -0.081180834 0.23312589 -396.86914 0 15700 -396.86914 -396.86914 -0.25404843 -0.82901581 -0.0016932434 0.068563751 -396.86914 0 15800 -396.86914 -396.86914 -0.0043535492 -0.04992411 -0.091458966 0.12832243 -396.86914 0 15900 -396.86914 -396.86914 -0.005836217 -0.0052686942 -0.0065023662 -0.0057375904 -396.86914 0 16000 -396.86914 -396.86914 -4.3036725e-05 -3.4520728e-05 -5.3371704e-05 -4.1217744e-05 -396.86914 0 16100 -396.86914 -396.86914 -4.3475482e-06 -4.782797e-06 -4.5116028e-06 -3.7482448e-06 -396.86914 0 16117 -396.86914 -396.86914 4.3108808e-07 2.627329e-07 2.7033475e-07 7.601966e-07 -396.86914 0 Loop time of 1.09142 on 1 procs for 698 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.86912005 -396.869143531 -396.869143531 Force two-norm initial, final = 0.0984362 1.10845e-09 Force max component initial, final = 0.0726362 6.63345e-10 Final line search alpha, max atom move = 1 6.63345e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93897 | 0.93897 | 0.93897 | 0.0 | 86.03 Neigh | 0.0015998 | 0.0015998 | 0.0015998 | 0.0 | 0.15 Comm | 0.034905 | 0.034905 | 0.034905 | 0.0 | 3.20 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.06 Other | | 0.1151 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16117 -396.85937 -396.85937 59.344601 13.877277 81.844605 82.311922 -396.85937 0 16200 -396.8594 -396.8594 2.1746678 1.9132955 0.714133 3.8965748 -396.8594 0 16300 -396.8594 -396.8594 1.2742846 1.1888891 1.1449701 1.4889946 -396.8594 0 16400 -396.8594 -396.8594 0.9395727 0.013855636 1.8283305 0.97653201 -396.8594 0 16500 -396.8594 -396.8594 2.3287084 3.6159908 0.91083307 2.4593014 -396.8594 0 16600 -396.8594 -396.8594 -0.24112652 0.0364155 -0.61084843 -0.14894665 -396.8594 0 16700 -396.8594 -396.8594 0.00072277483 0.015171891 -0.011406013 -0.0015975534 -396.8594 0 16800 -396.8594 -396.8594 0.0056403935 0.0049126595 -0.0022790902 0.014287611 -396.8594 0 16900 -396.8594 -396.8594 3.7442699e-05 3.4612889e-05 3.4301471e-05 4.3413737e-05 -396.8594 0 17000 -396.8594 -396.8594 -4.8878546e-09 -4.9301184e-09 1.0856213e-09 -1.0819067e-08 -396.8594 0 17046 -396.8594 -396.8594 -3.0730339e-10 -1.5364229e-08 2.3869896e-08 -9.4275774e-09 -396.8594 0 Loop time of 1.22473 on 1 procs for 929 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.859371874 -396.859402506 -396.859402506 Force two-norm initial, final = 0.103428 2.64636e-11 Force max component initial, final = 0.071827 2.08297e-11 Final line search alpha, max atom move = 1 2.08297e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0797 | 1.0797 | 1.0797 | 0.0 | 88.15 Neigh | 0.0026302 | 0.0026302 | 0.0026302 | 0.0 | 0.21 Comm | 0.048009 | 0.048009 | 0.048009 | 0.0 | 3.92 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.07 Other | | 0.09333 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17046 -396.8496 -396.8496 62.253457 16.726795 80.14208 89.891494 -396.8496 0 17100 -396.84963 -396.84963 4.2597141 3.149297 6.4939889 3.1358563 -396.84963 0 17200 -396.84963 -396.84963 1.3569073 1.0664619 1.0385511 1.9657089 -396.84963 0 17300 -396.84963 -396.84963 1.8850831 1.8664645 2.6784845 1.1103002 -396.84963 0 17400 -396.84964 -396.84964 -3.2427749 -2.4372922 -3.5526363 -3.7383964 -396.84964 0 17500 -396.84964 -396.84964 0.12379011 0.10268223 -0.041563372 0.31025146 -396.84964 0 17600 -396.84964 -396.84964 0.0036686482 -0.038267173 0.0074165279 0.04185659 -396.84964 0 17700 -396.84964 -396.84964 7.8508116e-05 0.00081088469 -0.00064024484 6.488449e-05 -396.84964 0 17800 -396.84964 -396.84964 8.4034357e-07 1.4292912e-06 1.6074934e-06 -5.1575393e-07 -396.84964 0 17900 -396.84964 -396.84964 -4.0696082e-09 -2.4295364e-09 -7.1551873e-09 -2.6241009e-09 -396.84964 0 18000 -396.84964 -396.84964 1.8364368e-09 -5.9608233e-09 1.872577e-09 9.5975567e-09 -396.84964 0 18062 -396.84964 -396.84964 8.8407724e-09 1.1041593e-08 1.884372e-09 1.3596352e-08 -396.84964 0 Loop time of 2.08634 on 1 procs for 1016 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 = -396.849598008 -396.849635668 -396.849635668 Force two-norm initial, final = 0.107797 1.54533e-11 Force max component initial, final = 0.0784447 1.18652e-11 Final line search alpha, max atom move = 1 1.18652e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.772 | 1.772 | 1.772 | 0.0 | 84.93 Neigh | 0.0065963 | 0.0065963 | 0.0065963 | 0.0 | 0.32 Comm | 0.071105 | 0.071105 | 0.071105 | 0.0 | 3.41 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.017263 | 0.017263 | 0.017263 | 0.0 | 0.83 Other | | 0.2192 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18062 -396.83987 -396.83987 63.537489 17.241294 78.143371 95.227803 -396.83987 0 18100 -396.83991 -396.83991 -7.0194729 -14.670949 3.5655914 -9.9530611 -396.83991 0 18200 -396.83991 -396.83991 -2.3654661 -1.8828248 -4.341995 -0.87157871 -396.83991 0 18300 -396.83991 -396.83991 -0.82402832 0.32127948 -1.1697918 -1.6235726 -396.83991 0 18400 -396.83991 -396.83991 -0.57106496 -0.77015501 -0.0065449726 -0.9364949 -396.83991 0 18500 -396.83991 -396.83991 -0.00015701009 -0.0039229607 0.0050022541 -0.0015503237 -396.83991 0 18600 -396.83991 -396.83991 -2.3789081e-05 4.0458632e-05 -0.00030293582 0.00019110995 -396.83991 0 18700 -396.83991 -396.83991 -2.0595188e-07 1.8140337e-07 -7.1825343e-07 -8.1005581e-08 -396.83991 0 18800 -396.83991 -396.83991 4.636997e-09 1.9396678e-09 1.2351508e-08 -3.8018497e-10 -396.83991 0 18812 -396.83991 -396.83991 1.3423931e-08 1.4373334e-08 9.0660128e-09 1.6832447e-08 -396.83991 0 Loop time of 1.26599 on 1 procs for 750 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 = -396.839867571 -396.839910395 -396.839910395 Force two-norm initial, final = 0.110447 2.15458e-11 Force max component initial, final = 0.0831057 1.46899e-11 Final line search alpha, max atom move = 1 1.46899e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1129 | 1.1129 | 1.1129 | 0.0 | 87.91 Neigh | 0.020872 | 0.020872 | 0.020872 | 0.0 | 1.65 Comm | 0.023648 | 0.023648 | 0.023648 | 0.0 | 1.87 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.07 Other | | 0.1075 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18812 -396.83023 -396.83023 63.041409 15.103688 75.868065 98.152474 -396.83023 0 18900 -396.83028 -396.83028 1.989896 3.3534585 1.4426893 1.1735403 -396.83028 0 19000 -396.83028 -396.83028 -0.040133649 -0.10906383 0.12468986 -0.13602698 -396.83028 0 19100 -396.83028 -396.83028 -0.0044914994 -0.012350102 0.0018649813 -0.0029893777 -396.83028 0 19200 -396.83028 -396.83028 -3.1884265e-07 -3.2672803e-06 2.7720006e-06 -4.6124822e-07 -396.83028 0 19300 -396.83028 -396.83028 5.2574286e-09 -5.5385695e-09 -8.0470854e-08 1.0178171e-07 -396.83028 0 19370 -396.83028 -396.83028 -3.4788514e-09 -3.2329986e-09 -2.909575e-09 -4.2939807e-09 -396.83028 0 Loop time of 0.716557 on 1 procs for 558 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.830230795 -396.830276793 -396.830276793 Force two-norm initial, final = 0.111092 6.30243e-12 Force max component initial, final = 0.0856625 3.7476e-12 Final line search alpha, max atom move = 1 3.7476e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63351 | 0.63351 | 0.63351 | 0.0 | 88.41 Neigh | 0.0067313 | 0.0067313 | 0.0067313 | 0.0 | 0.94 Comm | 0.017627 | 0.017627 | 0.017627 | 0.0 | 2.46 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.09 Other | | 0.05794 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19370 -396.82073 -396.82073 61.295147 10.890689 73.322651 99.672102 -396.82073 0 19400 -396.82077 -396.82077 1.1613021 1.2071666 1.4997383 0.77700139 -396.82077 0 19500 -396.82077 -396.82077 -0.42173668 0.16087713 -0.54040439 -0.88568278 -396.82077 0 19600 -396.82077 -396.82077 -0.2048379 -0.1771455 0.30297343 -0.74034163 -396.82077 0 19700 -396.82077 -396.82077 -0.05660792 -0.041703232 0.0088345301 -0.13695506 -396.82077 0 19800 -396.82077 -396.82077 7.5338668e-06 0.0012472603 -0.00012347379 -0.0011011849 -396.82077 0 19900 -396.82077 -396.82077 -4.9015867e-07 2.4433623e-06 2.0157417e-06 -5.92958e-06 -396.82077 0 20000 -396.82077 -396.82077 -1.030276e-07 -1.2034413e-07 -6.4053456e-08 -1.2468521e-07 -396.82077 0 20100 -396.82077 -396.82077 -2.3666476e-10 1.5658635e-09 -4.6582181e-10 -1.8100359e-09 -396.82077 0 20121 -396.82077 -396.82077 -1.1666905e-09 -4.2507329e-09 -1.4735553e-10 8.9801693e-10 -396.82077 0 Loop time of 1.13234 on 1 procs for 751 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 = -396.820725118 -396.820773528 -396.820773528 Force two-norm initial, final = 0.110544 3.97683e-12 Force max component initial, final = 0.0869932 3.71025e-12 Final line search alpha, max atom move = 1 3.71025e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0076 | 1.0076 | 1.0076 | 0.0 | 88.98 Neigh | 0.0067048 | 0.0067048 | 0.0067048 | 0.0 | 0.59 Comm | 0.038979 | 0.038979 | 0.038979 | 0.0 | 3.44 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.08 Other | | 0.07802 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 20121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20121 -396.81138 -396.81138 57.86027 3.9352862 70.503585 99.14194 -396.81138 0 20200 -396.81143 -396.81143 2.8452914 0.099346383 3.2465172 5.1900107 -396.81143 0 20300 -396.81143 -396.81143 1.7082802 0.90319668 1.9364681 2.2851759 -396.81143 0 20400 -396.81143 -396.81143 0.25294272 0.47387412 0.40711335 -0.1221593 -396.81143 0 20500 -396.81143 -396.81143 -0.46432997 -0.42761128 -0.15404429 -0.81133433 -396.81143 0 20600 -396.81143 -396.81143 -0.0012772268 -0.0024117504 -0.001796922 0.00037699203 -396.81143 0 20700 -396.81143 -396.81143 -1.5727085e-06 -1.1456468e-05 -2.3179041e-06 9.0562469e-06 -396.81143 0 20800 -396.81143 -396.81143 3.439231e-08 3.1299464e-08 3.1253554e-08 4.0623911e-08 -396.81143 0 20882 -396.81143 -396.81143 1.4993767e-09 2.5889894e-09 -1.4935894e-09 3.4027301e-09 -396.81143 0 Loop time of 1.16121 on 1 procs for 761 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 = -396.811377731 -396.811426538 -396.811426538 Force two-norm initial, final = 0.108414 4.2201e-12 Force max component initial, final = 0.086535 2.97004e-12 Final line search alpha, max atom move = 1 2.97004e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0012 | 1.0012 | 1.0012 | 0.0 | 86.22 Neigh | 0.021581 | 0.021581 | 0.021581 | 0.0 | 1.86 Comm | 0.033401 | 0.033401 | 0.033401 | 0.0 | 2.88 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.07 Other | | 0.1041 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20882 -396.8022 -396.8022 52.470501 -5.9694399 67.481637 95.899306 -396.8022 0 20900 -396.80223 -396.80223 0.59752161 2.7982081 0.056548089 -1.0621914 -396.80223 0 21000 -396.80224 -396.80224 4.3659122 2.183571 7.4794838 3.4346818 -396.80224 0 21100 -396.80224 -396.80224 1.4901551 -0.23123411 3.2348385 1.4668609 -396.80224 0 21200 -396.80224 -396.80224 0.51349605 0.26465698 0.6581321 0.61769906 -396.80224 0 21300 -396.80224 -396.80224 -0.076459504 -0.014214249 -0.12153622 -0.093628045 -396.80224 0 21400 -396.80224 -396.80224 0.00033590235 0.00059138638 0.00011778769 0.00029853298 -396.80224 0 21500 -396.80224 -396.80224 -0.00019074828 -0.00012417549 -0.00027473428 -0.00017333507 -396.80224 0 21600 -396.80224 -396.80224 4.7414401e-08 2.1526366e-07 2.1474932e-07 -2.8776978e-07 -396.80224 0 21700 -396.80224 -396.80224 1.7771174e-08 2.0257656e-07 3.3505925e-08 -1.8276896e-07 -396.80224 0 21800 -396.80224 -396.80224 1.0964007e-08 -1.0794562e-08 -7.1919968e-09 5.0878579e-08 -396.80224 0 21882 -396.80224 -396.80224 -1.6825007e-08 -6.2802274e-09 -2.3185029e-08 -2.1009765e-08 -396.80224 0 Loop time of 1.60647 on 1 procs for 1000 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 = -396.802195772 -396.802241701 -396.802241701 Force two-norm initial, final = 0.104583 2.84799e-11 Force max component initial, final = 0.0837088 2.02384e-11 Final line search alpha, max atom move = 1 2.02384e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4318 | 1.4318 | 1.4318 | 0.0 | 89.13 Neigh | 0.0056331 | 0.0056331 | 0.0056331 | 0.0 | 0.35 Comm | 0.06368 | 0.06368 | 0.06368 | 0.0 | 3.96 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.07 Other | | 0.104 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 21882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21882 -396.79317 -396.79317 46.510095 -16.462052 64.423565 91.568773 -396.79317 0 21900 -396.7932 -396.7932 0.12123029 6.5774917 -2.2276136 -3.9861872 -396.7932 0 22000 -396.79321 -396.79321 0.0069541839 -0.2799304 -0.54303134 0.84382429 -396.79321 0 22100 -396.79321 -396.79321 0.0024176531 -0.00027313135 0.0040841075 0.0034419831 -396.79321 0 22200 -396.79321 -396.79321 5.3628682e-06 9.5902298e-06 6.898387e-05 -6.2485495e-05 -396.79321 0 22300 -396.79321 -396.79321 5.0469924e-07 8.3964231e-07 6.5456401e-07 1.9891393e-08 -396.79321 0 22400 -396.79321 -396.79321 -3.150231e-09 -5.1023528e-09 -5.2167888e-09 8.6844875e-10 -396.79321 0 22431 -396.79321 -396.79321 2.7320436e-09 4.4196289e-09 3.5075845e-09 2.6891739e-10 -396.79321 0 Loop time of 0.572322 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.793168976 -396.793210878 -396.793210878 Force two-norm initial, final = 0.100733 5.37245e-12 Force max component initial, final = 0.0799324 3.85825e-12 Final line search alpha, max atom move = 1 3.85825e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49255 | 0.49255 | 0.49255 | 0.0 | 86.06 Neigh | 0.0077085 | 0.0077085 | 0.0077085 | 0.0 | 1.35 Comm | 0.016844 | 0.016844 | 0.016844 | 0.0 | 2.94 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.10 Other | | 0.05452 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 22431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22431 -396.78429 -396.78429 40.506427 -26.870552 61.322926 87.066908 -396.78429 0 22500 -396.78432 -396.78432 -2.7076613 -2.9298768 -3.6513637 -1.5417435 -396.78432 0 22600 -396.78432 -396.78432 -0.70912282 -0.79371101 -0.019322036 -1.3143354 -396.78432 0 22700 -396.78432 -396.78432 -0.57410641 -0.60286676 0.2397773 -1.3592298 -396.78432 0 22800 -396.78433 -396.78433 -0.05681681 -0.70380359 0.87834966 -0.3449965 -396.78433 0 22900 -396.78433 -396.78433 0.010745326 0.0043370627 0.01921204 0.0086868754 -396.78433 0 23000 -396.78433 -396.78433 0.0097747887 0.0088607224 0.014813869 0.0056497745 -396.78433 0 23100 -396.78433 -396.78433 5.8465388e-05 0.00010343371 8.5383302e-05 -1.3420843e-05 -396.78433 0 23200 -396.78433 -396.78433 -7.5832713e-09 -3.2142608e-07 3.3543776e-07 -3.6761491e-08 -396.78433 0 23300 -396.78433 -396.78433 7.6819346e-09 -5.9492036e-09 2.2746372e-08 6.2486353e-09 -396.78433 0 23337 -396.78433 -396.78433 7.2490143e-09 6.6851376e-09 3.9302774e-09 1.1131628e-08 -396.78433 0 Loop time of 1.70802 on 1 procs for 906 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.784287345 -396.784325225 -396.784325225 Force two-norm initial, final = 0.0976582 1.19868e-11 Force max component initial, final = 0.0760058 9.71736e-12 Final line search alpha, max atom move = 1 9.71736e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4629 | 1.4629 | 1.4629 | 0.0 | 85.65 Neigh | 0.0065382 | 0.0065382 | 0.0065382 | 0.0 | 0.38 Comm | 0.046335 | 0.046335 | 0.046335 | 0.0 | 2.71 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.05 Other | | 0.1912 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 23337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23337 -396.77554 -396.77554 34.40556 -37.327965 58.164367 82.380279 -396.77554 0 23400 -396.77558 -396.77558 -0.13912754 -0.46195763 0.10662444 -0.062049422 -396.77558 0 23500 -396.77558 -396.77558 -0.0022681942 -0.1696169 -0.017512902 0.18032522 -396.77558 0 23600 -396.77558 -396.77558 0.00098073068 -0.0062427543 -5.9216718e-05 0.009244163 -396.77558 0 23657 -396.77558 -396.77558 -1.6247923e-05 0.00031062542 -0.00053483193 0.00017546274 -396.77558 0 Loop time of 0.610069 on 1 procs for 320 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.775542497 -396.775576384 -396.775576384 Force two-norm initial, final = 0.0954599 5.6242e-07 Force max component initial, final = 0.0719172 4.66907e-07 Final line search alpha, max atom move = 1 4.66907e-07 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51072 | 0.51072 | 0.51072 | 0.0 | 83.71 Neigh | 0.023165 | 0.023165 | 0.023165 | 0.0 | 3.80 Comm | 0.0090175 | 0.0090175 | 0.0090175 | 0.0 | 1.48 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.06 Other | | 0.06677 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23657 -396.76693 -396.76693 28.76561 -46.6225 55.068899 77.85043 -396.76693 0 23700 -396.76696 -396.76696 -2.77371 -5.5897346 0.22032858 -2.9517241 -396.76696 0 23800 -396.76696 -396.76696 -2.0382051 -0.80420331 -4.7481749 -0.56223716 -396.76696 0 23900 -396.76696 -396.76696 -0.58934604 0.17726872 -0.92527441 -1.0200324 -396.76696 0 24000 -396.76696 -396.76696 -0.49793835 -0.38267304 -0.96448911 -0.14665291 -396.76696 0 24100 -396.76696 -396.76696 0.016682401 0.058056141 0.017212738 -0.025221677 -396.76696 0 24200 -396.76696 -396.76696 0.00036244306 -0.001893178 -0.0011135391 0.0040940462 -396.76696 0 24300 -396.76696 -396.76696 -0.0002829609 -0.0001655567 -0.00014182829 -0.0005414977 -396.76696 0 24400 -396.76696 -396.76696 -1.0421554e-05 -8.7540528e-06 -1.6871147e-05 -5.639463e-06 -396.76696 0 24500 -396.76696 -396.76696 -1.0046056e-09 -8.3731967e-09 3.7416819e-09 1.617698e-09 -396.76696 0 24600 -396.76696 -396.76696 -7.6142182e-09 -7.3025444e-09 -1.2004951e-09 -1.4339615e-08 -396.76696 0 24663 -396.76696 -396.76696 2.0082543e-09 1.7847577e-09 1.5116892e-09 2.728316e-09 -396.76696 0 Loop time of 1.45087 on 1 procs for 1006 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.76692795 -396.766958239 -396.766958239 Force two-norm initial, final = 0.0940639 3.32842e-12 Force max component initial, final = 0.0679648 2.38183e-12 Final line search alpha, max atom move = 1 2.38183e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2771 | 1.2771 | 1.2771 | 0.0 | 88.02 Neigh | 0.0057292 | 0.0057292 | 0.0057292 | 0.0 | 0.39 Comm | 0.043426 | 0.043426 | 0.043426 | 0.0 | 2.99 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.07 Other | | 0.1234 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 24663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24663 -396.75844 -396.75844 23.973715 -53.909922 52.118997 73.71207 -396.75844 0 24700 -396.75847 -396.75847 0.4820346 1.4673775 0.94182185 -0.96309559 -396.75847 0 24800 -396.75847 -396.75847 -0.14036581 -0.29096304 0.031485523 -0.16161991 -396.75847 0 24900 -396.75847 -396.75847 -0.097310417 -0.0423961 -0.14096366 -0.10857149 -396.75847 0 25000 -396.75847 -396.75847 -0.010526017 -0.031714416 0.0051457528 -0.0050093875 -396.75847 0 25100 -396.75847 -396.75847 -2.3093888e-05 -8.638575e-06 -4.692358e-05 -1.371951e-05 -396.75847 0 25200 -396.75847 -396.75847 -1.1145711e-08 -2.3977251e-08 1.7209746e-08 -2.6669627e-08 -396.75847 0 25208 -396.75847 -396.75847 -4.6096942e-08 -6.6939753e-08 -1.5350714e-08 -5.6000359e-08 -396.75847 0 Loop time of 0.605497 on 1 procs for 545 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.758444256 -396.75847149 -396.75847149 Force two-norm initial, final = 0.0930308 7.77162e-11 Force max component initial, final = 0.0643537 5.84452e-11 Final line search alpha, max atom move = 1 5.84452e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49018 | 0.49018 | 0.49018 | 0.0 | 80.96 Neigh | 0.0073078 | 0.0073078 | 0.0073078 | 0.0 | 1.21 Comm | 0.031901 | 0.031901 | 0.031901 | 0.0 | 5.27 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.09 Other | | 0.07541 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 25208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25208 -396.7501 -396.7501 19.930035 -59.408566 49.287515 69.911156 -396.7501 0 25300 -396.75012 -396.75012 -0.47493919 0.39164186 -1.743797 -0.072662433 -396.75012 0 25400 -396.75012 -396.75012 0.025761846 0.019862645 0.0926553 -0.035232406 -396.75012 0 25500 -396.75012 -396.75012 0.0029198622 0.0030279217 0.0039964269 0.001735238 -396.75012 0 25600 -396.75012 -396.75012 1.6430611e-06 -7.4867686e-06 1.1462381e-05 9.535704e-07 -396.75012 0 25700 -396.75012 -396.75012 -1.1974619e-08 -7.747169e-09 8.1790409e-09 -3.6355728e-08 -396.75012 0 25800 -396.75012 -396.75012 -1.8357456e-08 -9.7470318e-09 -1.7993358e-08 -2.7331979e-08 -396.75012 0 25900 -396.75012 -396.75012 -3.1152045e-09 -6.6634332e-09 -6.0971655e-09 3.4149852e-09 -396.75012 0 25902 -396.75012 -396.75012 -4.6388541e-09 1.0189576e-09 -3.3713664e-09 -1.1564153e-08 -396.75012 0 Loop time of 1.29256 on 1 procs for 694 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.750099102 -396.7501237 -396.7501237 Force two-norm initial, final = 0.092017 1.12839e-11 Force max component initial, final = 0.0610369 1.0096e-11 Final line search alpha, max atom move = 1 1.0096e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1923 | 1.1923 | 1.1923 | 0.0 | 92.24 Neigh | 0.005301 | 0.005301 | 0.005301 | 0.0 | 0.41 Comm | 0.034777 | 0.034777 | 0.034777 | 0.0 | 2.69 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.06 Other | | 0.05932 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 25902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25902 -396.74191 -396.74191 16.515685 -63.353468 46.539108 66.361414 -396.74191 0 26000 -396.74193 -396.74193 0.14106984 0.1520451 0.27219821 -0.0010337836 -396.74193 0 26100 -396.74193 -396.74193 -0.00024361348 0.00047557705 -0.00093187356 -0.00027454393 -396.74193 0 26200 -396.74193 -396.74193 -1.8848763e-05 -1.3184551e-05 -1.7019372e-05 -2.6342367e-05 -396.74193 0 26300 -396.74193 -396.74193 -1.6638004e-08 3.637667e-08 -3.0692983e-08 -5.55977e-08 -396.74193 0 26387 -396.74193 -396.74193 -9.6417856e-10 -1.1358408e-09 -1.0138619e-09 -7.4283299e-10 -396.74193 0 Loop time of 0.862174 on 1 procs for 485 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.741905776 -396.741928043 -396.741928043 Force two-norm initial, final = 0.0907915 2.03721e-12 Force max component initial, final = 0.0579389 9.91747e-13 Final line search alpha, max atom move = 1 9.91747e-13 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7229 | 0.7229 | 0.7229 | 0.0 | 83.85 Neigh | 0.004905 | 0.004905 | 0.004905 | 0.0 | 0.57 Comm | 0.025885 | 0.025885 | 0.025885 | 0.0 | 3.00 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.05 Other | | 0.1079 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26387 -396.73388 -396.73388 13.63335 -65.945531 43.847176 62.998406 -396.73388 0 26400 -396.7339 -396.7339 5.5175371 -1.4356327 0.33389155 17.654352 -396.7339 0 26500 -396.7339 -396.7339 -0.21958957 -0.88748864 -0.16403154 0.39275147 -396.7339 0 26600 -396.7339 -396.7339 -0.0015986845 -0.0087922834 -0.016488335 0.020484565 -396.7339 0 26700 -396.7339 -396.7339 -1.2659346e-05 -2.2044211e-05 -2.4684045e-05 8.7502186e-06 -396.7339 0 26800 -396.7339 -396.7339 -3.2768185e-08 1.2837889e-08 -7.545401e-08 -3.5688435e-08 -396.7339 0 26900 -396.7339 -396.7339 -3.2927187e-09 1.7092597e-09 -7.1011088e-09 -4.4863071e-09 -396.7339 0 26909 -396.7339 -396.7339 1.1340343e-08 1.2618654e-08 9.7577277e-09 1.1644648e-08 -396.7339 0 Loop time of 0.49831 on 1 procs for 522 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.73388199 -396.733902153 -396.733902153 Force two-norm initial, final = 0.0892236 1.79515e-11 Force max component initial, final = 0.0575769 1.1018e-11 Final line search alpha, max atom move = 1 1.1018e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43697 | 0.43697 | 0.43697 | 0.0 | 87.69 Neigh | 0.0023909 | 0.0023909 | 0.0023909 | 0.0 | 0.48 Comm | 0.013981 | 0.013981 | 0.013981 | 0.0 | 2.81 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.10 Other | | 0.04433 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26909 -396.72605 -396.72605 11.204088 -67.356532 41.192901 59.775895 -396.72605 0 27000 -396.72607 -396.72607 -2.7143539 -0.8199915 -4.8710192 -2.4520509 -396.72607 0 27100 -396.72607 -396.72607 -0.2058521 -0.48049489 0.53654909 -0.6736105 -396.72607 0 27200 -396.72607 -396.72607 0.13083475 -0.194133 0.038766935 0.5478703 -396.72607 0 27300 -396.72607 -396.72607 -0.091970044 -0.070624691 -0.11517587 -0.090109568 -396.72607 0 27400 -396.72607 -396.72607 -5.0347619e-05 0.0020029602 -0.0012182051 -0.00093579801 -396.72607 0 27500 -396.72607 -396.72607 3.1045921e-06 4.2038418e-06 3.0613276e-06 2.048607e-06 -396.72607 0 27600 -396.72607 -396.72607 -2.8584287e-09 -6.5837376e-08 1.0287974e-07 -4.561765e-08 -396.72607 0 27691 -396.72607 -396.72607 4.6722719e-09 1.0036881e-08 -7.2945124e-09 1.1274447e-08 -396.72607 0 Loop time of 1.42088 on 1 procs for 782 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 = -396.726048934 -396.726067169 -396.726067169 Force two-norm initial, final = 0.0872489 1.58488e-11 Force max component initial, final = 0.0588098 9.84361e-12 Final line search alpha, max atom move = 1 9.84361e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2266 | 1.2266 | 1.2266 | 0.0 | 86.33 Neigh | 0.016411 | 0.016411 | 0.016411 | 0.0 | 1.15 Comm | 0.077674 | 0.077674 | 0.077674 | 0.0 | 5.47 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.05 Other | | 0.09929 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27691 -396.71843 -396.71843 9.1585657 -67.738862 38.560681 56.653878 -396.71843 0 27700 -396.71844 -396.71844 20.745824 41.261447 13.416386 7.5596385 -396.71844 0 27800 -396.71845 -396.71845 0.26172698 0.13575382 0.40997737 0.23944977 -396.71845 0 27900 -396.71845 -396.71845 0.00040500869 0.00037979638 0.00030007352 0.00053515618 -396.71845 0 28000 -396.71845 -396.71845 1.9909523e-05 1.5848363e-05 1.9667343e-05 2.4212862e-05 -396.71845 0 28100 -396.71845 -396.71845 1.5098098e-08 2.8038666e-07 -2.1454675e-07 -2.0545607e-08 -396.71845 0 28200 -396.71845 -396.71845 -1.8315357e-09 -4.7565795e-10 -5.4872007e-09 4.6825156e-10 -396.71845 0 28276 -396.71845 -396.71845 -9.2877743e-10 6.9238556e-09 -1.0551812e-09 -8.6550066e-09 -396.71845 0 Loop time of 0.801714 on 1 procs for 585 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 = -396.718430437 -396.718446879 -396.718446879 Force two-norm initial, final = 0.0848432 1.01017e-11 Force max component initial, final = 0.0591445 7.55671e-12 Final line search alpha, max atom move = 1 7.55671e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71025 | 0.71025 | 0.71025 | 0.0 | 88.59 Neigh | 0.0032454 | 0.0032454 | 0.0032454 | 0.0 | 0.40 Comm | 0.016929 | 0.016929 | 0.016929 | 0.0 | 2.11 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.08 Other | | 0.07052 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28276 -396.71105 -396.71105 7.4359479 -67.227777 35.937765 53.597855 -396.71105 0 28300 -396.71107 -396.71107 0.74854056 -5.8091737 -5.4789143 13.53371 -396.71107 0 28400 -396.71107 -396.71107 0.89725709 0.93622926 1.1069802 0.64856181 -396.71107 0 28500 -396.71107 -396.71107 0.00034938569 0.0010379221 0.0010791929 -0.001068958 -396.71107 0 28600 -396.71107 -396.71107 0.00083202287 -0.00048679721 -0.00090528823 0.0038881541 -396.71107 0 28700 -396.71107 -396.71107 1.1031584e-07 -3.8251498e-06 8.5580716e-06 -4.4019742e-06 -396.71107 0 28800 -396.71107 -396.71107 -2.9036604e-08 -3.8429972e-08 -2.8644568e-08 -2.0035271e-08 -396.71107 0 28824 -396.71107 -396.71107 -1.4156349e-08 -1.1581194e-08 -1.4910235e-08 -1.5977617e-08 -396.71107 0 Loop time of 1.04573 on 1 procs for 548 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.711052216 -396.711066976 -396.711066976 Force two-norm initial, final = 0.082008 2.4993e-11 Force max component initial, final = 0.058699 1.39503e-11 Final line search alpha, max atom move = 1 1.39503e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90105 | 0.90105 | 0.90105 | 0.0 | 86.16 Neigh | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.10 Comm | 0.02725 | 0.02725 | 0.02725 | 0.0 | 2.61 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.05 Other | | 0.1157 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28824 -396.70394 -396.70394 5.9829623 -65.943307 33.313952 50.578241 -396.70394 0 28900 -396.70395 -396.70395 1.3305098 0.20545124 2.3069744 1.4791039 -396.70395 0 29000 -396.70395 -396.70395 0.19568035 -0.48054507 1.1547121 -0.08712601 -396.70395 0 29100 -396.70395 -396.70395 0.20433718 0.029655553 0.37286239 0.21049359 -396.70395 0 29200 -396.70395 -396.70395 0.0050741657 -0.090421625 0.05450723 0.051136891 -396.70395 0 29300 -396.70395 -396.70395 0.0017508453 0.0011542967 0.0066344679 -0.0025362287 -396.70395 0 29400 -396.70395 -396.70395 -2.3737749e-05 -1.4117483e-05 -6.2768976e-05 5.6732122e-06 -396.70395 0 29500 -396.70395 -396.70395 2.457938e-07 1.6309368e-07 2.8901961e-07 2.8526811e-07 -396.70395 0 29600 -396.70395 -396.70395 6.9490947e-10 6.2376186e-09 3.8952414e-09 -8.0481316e-09 -396.70395 0 29622 -396.70395 -396.70395 3.1041664e-09 9.3840733e-09 1.5622409e-09 -1.6338148e-09 -396.70395 0 Loop time of 1.48016 on 1 procs for 798 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 = -396.703941202 -396.703954371 -396.703954371 Force two-norm initial, final = 0.0787606 9.31418e-12 Force max component initial, final = 0.0575781 8.19412e-12 Final line search alpha, max atom move = 1 8.19412e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2928 | 1.2928 | 1.2928 | 0.0 | 87.34 Neigh | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.05 Comm | 0.045823 | 0.045823 | 0.045823 | 0.0 | 3.10 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.05 Other | | 0.1398 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29622 -396.69712 -396.69712 4.7531498 -63.991803 30.681368 47.569884 -396.69712 0 29700 -396.69714 -396.69714 -0.91087794 -2.0035471 -0.003084702 -0.72600201 -396.69714 0 29800 -396.69714 -396.69714 -0.30616194 -0.92421997 0.20318692 -0.19745277 -396.69714 0 29900 -396.69714 -396.69714 -0.11172915 -0.12609878 -0.11905266 -0.090036012 -396.69714 0 30000 -396.69714 -396.69714 -0.064332956 -0.025079415 -0.11639767 -0.051521778 -396.69714 0 30100 -396.69714 -396.69714 -0.00084995469 -0.00016640759 -0.0016281422 -0.00075531425 -396.69714 0 30200 -396.69714 -396.69714 -2.7760591e-08 6.2226316e-08 -5.7190004e-08 -8.8318085e-08 -396.69714 0 30300 -396.69714 -396.69714 -1.6617699e-08 -7.5868403e-09 -1.2444514e-08 -2.9821744e-08 -396.69714 0 30400 -396.69714 -396.69714 -1.9579092e-09 -4.571444e-09 -1.8479665e-10 -1.1174871e-09 -396.69714 0 30410 -396.69714 -396.69714 -5.958152e-10 7.2239963e-11 -1.635242e-09 -2.2444354e-10 -396.69714 0 Loop time of 1.6876 on 1 procs for 788 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 = -396.697124936 -396.697136594 -396.697136594 Force two-norm initial, final = 0.0751278 2.76693e-12 Force max component initial, final = 0.0558747 1.4278e-12 Final line search alpha, max atom move = 1 1.4278e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5523 | 1.5523 | 1.5523 | 0.0 | 91.98 Neigh | 0.018378 | 0.018378 | 0.018378 | 0.0 | 1.09 Comm | 0.024781 | 0.024781 | 0.024781 | 0.0 | 1.47 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.05 Other | | 0.09106 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30410 -396.69063 -396.69063 3.7060252 -61.467489 28.034185 44.551379 -396.69063 0 30500 -396.69064 -396.69064 0.77922835 0.55554342 0.1657619 1.6163797 -396.69064 0 30600 -396.69064 -396.69064 0.82231797 1.205113 -0.11312967 1.3749706 -396.69064 0 30700 -396.69064 -396.69064 0.41307736 0.58539647 -0.18464522 0.83848084 -396.69064 0 30800 -396.69064 -396.69064 0.33517902 0.30517882 0.47599462 0.22436363 -396.69064 0 30900 -396.69064 -396.69064 0.073222621 0.081114218 0.056082567 0.082471078 -396.69064 0 31000 -396.69064 -396.69064 0.0064438117 0.0070313294 0.0096516856 0.0026484202 -396.69064 0 31100 -396.69064 -396.69064 0.00010698427 0.00027658569 4.5142822e-05 -7.7569783e-07 -396.69064 0 31200 -396.69064 -396.69064 1.2429187e-06 1.1171606e-06 1.1279269e-06 1.4836687e-06 -396.69064 0 31300 -396.69064 -396.69064 -1.9886091e-09 2.1899724e-08 -1.7304561e-08 -1.056099e-08 -396.69064 0 31349 -396.69064 -396.69064 1.7764672e-09 2.671241e-09 4.3195478e-09 -1.6613874e-09 -396.69064 0 Loop time of 0.884735 on 1 procs for 939 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 = -396.690631027 -396.690641249 -396.690641249 Force two-norm initial, final = 0.0711409 5.02962e-12 Force max component initial, final = 0.0536711 3.77163e-12 Final line search alpha, max atom move = 1 3.77163e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7749 | 0.7749 | 0.7749 | 0.0 | 87.59 Neigh | 0.0016448 | 0.0016448 | 0.0016448 | 0.0 | 0.19 Comm | 0.025502 | 0.025502 | 0.025502 | 0.0 | 2.88 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.10 Other | | 0.08159 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31349 -396.68449 -396.68449 2.8065854 -58.453482 25.368432 41.504806 -396.68449 0 31400 -396.6845 -396.6845 1.782746 6.0776726 3.6748937 -4.4043283 -396.6845 0 31500 -396.6845 -396.6845 -0.1065044 -0.13248102 -0.14067891 -0.046353272 -396.6845 0 31600 -396.6845 -396.6845 -0.001338297 0.000741898 -0.0028455371 -0.0019112518 -396.6845 0 31700 -396.6845 -396.6845 -0.00016652001 -0.00055386866 -5.2395914e-05 0.00010670455 -396.6845 0 31800 -396.6845 -396.6845 6.9437661e-08 1.3250634e-07 -3.9731689e-07 4.7312353e-07 -396.6845 0 31829 -396.6845 -396.6845 2.4694874e-08 3.2906852e-08 6.3857844e-08 -2.2680074e-08 -396.6845 0 Loop time of 0.66011 on 1 procs for 480 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 = -396.684486675 -396.684495533 -396.684495533 Force two-norm initial, final = 0.0668336 6.58881e-11 Force max component initial, final = 0.0510398 5.57582e-11 Final line search alpha, max atom move = 1 5.57582e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58826 | 0.58826 | 0.58826 | 0.0 | 89.11 Neigh | 0.0032499 | 0.0032499 | 0.0032499 | 0.0 | 0.49 Comm | 0.02582 | 0.02582 | 0.02582 | 0.0 | 3.91 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.07 Other | | 0.04222 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 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 : 31829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31829 -396.67872 -396.67872 2.0249759 -55.022578 22.681837 38.415668 -396.67872 0 31900 -396.67873 -396.67873 0.10237091 -0.20739726 1.0918379 -0.5773279 -396.67873 0 32000 -396.67873 -396.67873 -0.00090830596 0.039693877 0.018579481 -0.060998276 -396.67873 0 32100 -396.67873 -396.67873 -0.0028975411 0.046749637 -0.02741117 -0.028031091 -396.67873 0 32200 -396.67873 -396.67873 -4.5248903e-07 0.0002848763 0.00013031787 -0.00041655164 -396.67873 0 32300 -396.67873 -396.67873 -9.8315843e-07 -9.7852083e-07 -9.7947297e-07 -9.9148149e-07 -396.67873 0 32400 -396.67873 -396.67873 3.3367516e-08 4.8486626e-08 1.6427675e-08 3.5188248e-08 -396.67873 0 32500 -396.67873 -396.67873 -4.592171e-10 6.9013004e-09 -5.4956643e-09 -2.7832874e-09 -396.67873 0 32600 -396.67873 -396.67873 1.516892e-08 -9.8046848e-10 2.3415139e-08 2.307209e-08 -396.67873 0 32642 -396.67873 -396.67873 -2.571069e-08 -1.5810593e-08 -2.7296151e-08 -3.4025327e-08 -396.67873 0 Loop time of 1.1106 on 1 procs for 813 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.678718237 -396.678725806 -396.678725806 Force two-norm initial, final = 0.0622397 4.06942e-11 Force max component initial, final = 0.0480444 2.97095e-11 Final line search alpha, max atom move = 1 2.97095e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.972 | 0.972 | 0.972 | 0.0 | 87.52 Neigh | 0.0021291 | 0.0021291 | 0.0021291 | 0.0 | 0.19 Comm | 0.040943 | 0.040943 | 0.040943 | 0.0 | 3.69 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.08 Other | | 0.09445 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 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 : 32642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32642 -396.67335 -396.67335 1.3358851 -51.238486 19.973679 35.272462 -396.67335 0 32700 -396.67336 -396.67336 0.22382818 0.31733744 0.0008149972 0.35333211 -396.67336 0 32800 -396.67336 -396.67336 0.27574808 0.77585947 -0.025077693 0.07646247 -396.67336 0 32900 -396.67336 -396.67336 0.028851844 -0.007518866 0.043655081 0.050419315 -396.67336 0 33000 -396.67336 -396.67336 0.038849043 0.05554287 0.062085732 -0.0010814723 -396.67336 0 33100 -396.67336 -396.67336 -1.0011096e-06 -1.3645606e-06 1.9039329e-06 -3.542701e-06 -396.67336 0 33200 -396.67336 -396.67336 1.3052239e-07 2.055721e-07 -3.3634429e-08 2.1962951e-07 -396.67336 0 33260 -396.67336 -396.67336 2.2751788e-09 5.261343e-09 2.979313e-09 -1.4151197e-09 -396.67336 0 Loop time of 0.919906 on 1 procs for 618 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 = -396.673350853 -396.673357213 -396.673357213 Force two-norm initial, final = 0.0573926 6.32284e-12 Force max component initial, final = 0.0447405 4.59429e-12 Final line search alpha, max atom move = 1 4.59429e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80944 | 0.80944 | 0.80944 | 0.0 | 87.99 Neigh | 0.002599 | 0.002599 | 0.002599 | 0.0 | 0.28 Comm | 0.047046 | 0.047046 | 0.047046 | 0.0 | 5.11 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.07 Other | | 0.06005 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 33260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33260 -396.66841 -396.66841 0.71799475 -47.156874 17.244633 32.066226 -396.66841 0 33300 -396.66841 -396.66841 0.11671797 -3.2975901 3.9385813 -0.29083726 -396.66841 0 33400 -396.66841 -396.66841 1.2008177 -0.062078914 1.9582316 1.7063005 -396.66841 0 33500 -396.66841 -396.66841 -0.14986816 -0.19351309 -0.32599524 0.069903851 -396.66841 0 33600 -396.66841 -396.66841 -0.035218603 0.029227903 -0.17322456 0.038340847 -396.66841 0 33700 -396.66841 -396.66841 -0.00039710938 -0.0036011832 -0.0033175079 0.005727363 -396.66841 0 33800 -396.66841 -396.66841 -3.1624475e-08 1.3927134e-08 -8.5009775e-08 -2.3790783e-08 -396.66841 0 33816 -396.66841 -396.66841 -3.3925904e-09 9.0852753e-08 4.8482678e-08 -1.495132e-07 -396.66841 0 Loop time of 0.959454 on 1 procs for 556 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 = -396.668408113 -396.668413349 -396.668413349 Force two-norm initial, final = 0.0523245 5.01523e-10 Force max component initial, final = 0.0411768 1.30551e-10 Final line search alpha, max atom move = 1 1.30551e-10 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85444 | 0.85444 | 0.85444 | 0.0 | 89.06 Neigh | 0.001303 | 0.001303 | 0.001303 | 0.0 | 0.14 Comm | 0.032253 | 0.032253 | 0.032253 | 0.0 | 3.36 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.06 Other | | 0.07071 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 33816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33816 -396.66391 -396.66391 0.15374271 -42.825796 14.496529 28.790496 -396.66391 0 33900 -396.66392 -396.66392 -0.62764486 -0.028432894 -0.87700251 -0.97749917 -396.66392 0 34000 -396.66392 -396.66392 -0.3621441 -0.84286741 -0.046296627 -0.19726827 -396.66392 0 34100 -396.66392 -396.66392 -0.067980081 -0.099312564 -0.22612317 0.1214955 -396.66392 0 34200 -396.66392 -396.66392 0.0014660542 -0.0024141002 -0.00074426471 0.0075565276 -396.66392 0 34300 -396.66392 -396.66392 4.6800149e-05 4.4461629e-05 4.3832533e-05 5.2106284e-05 -396.66392 0 34400 -396.66392 -396.66392 1.1583143e-08 1.0375528e-08 1.2869396e-08 1.1504505e-08 -396.66392 0 34468 -396.66392 -396.66392 -2.0347368e-09 1.4884665e-09 -3.8721075e-09 -3.7205693e-09 -396.66392 0 Loop time of 0.705585 on 1 procs for 652 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.663911773 -396.663915979 -396.663915979 Force two-norm initial, final = 0.0470665 6.19221e-12 Force max component initial, final = 0.0373951 3.38107e-12 Final line search alpha, max atom move = 1 3.38107e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61787 | 0.61787 | 0.61787 | 0.0 | 87.57 Neigh | 0.0013261 | 0.0013261 | 0.0013261 | 0.0 | 0.19 Comm | 0.019823 | 0.019823 | 0.019823 | 0.0 | 2.81 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.10 Other | | 0.06574 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 34468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34468 -396.65988 -396.65988 -0.37111173 -38.286786 11.732269 25.441181 -396.65988 0 34500 -396.65988 -396.65988 -0.01573519 -0.54941313 -0.087104022 0.58931158 -396.65988 0 34600 -396.65988 -396.65988 0.10525294 -0.15532207 0.38099081 0.090090085 -396.65988 0 34700 -396.65988 -396.65988 0.22088009 0.1410583 0.29226062 0.22932134 -396.65988 0 34800 -396.65988 -396.65988 0.025816794 -0.04756343 0.085683431 0.03933038 -396.65988 0 34900 -396.65988 -396.65988 0.0024644832 -0.0091153076 -0.017923677 0.034432434 -396.65988 0 35000 -396.65988 -396.65988 1.3954173e-05 6.7674674e-05 0.00013114277 -0.00015695493 -396.65988 0 35100 -396.65988 -396.65988 -7.2658751e-07 -1.4402045e-05 -1.2767286e-05 2.4989569e-05 -396.65988 0 35181 -396.65988 -396.65988 1.5091847e-06 -1.9791986e-05 -8.745401e-06 3.3064941e-05 -396.65988 0 Loop time of 1.27845 on 1 procs for 713 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.659881505 -396.659884785 -396.659884785 Force two-norm initial, final = 0.0416497 3.51898e-08 Force max component initial, final = 0.0334319 2.88717e-08 Final line search alpha, max atom move = 1 2.88717e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1558 | 1.1558 | 1.1558 | 0.0 | 90.41 Neigh | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.06 Comm | 0.037383 | 0.037383 | 0.037383 | 0.0 | 2.92 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.06 Other | | 0.08352 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 35181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35181 -396.65633 -396.65633 -0.86926714 -33.576305 8.9525042 22.016 -396.65633 0 35200 -396.65634 -396.65634 0.044144554 -0.21802457 0.39120354 -0.040745308 -396.65634 0 35300 -396.65634 -396.65634 0.74155523 0.14075365 1.2056192 0.87829284 -396.65634 0 35400 -396.65634 -396.65634 -0.04666758 0.0056065058 -0.087669611 -0.057939636 -396.65634 0 35500 -396.65634 -396.65634 5.7672615e-05 -0.00099438974 0.0027675646 -0.001600157 -396.65634 0 35600 -396.65634 -396.65634 -2.210613e-05 -2.0666198e-05 -2.3970216e-05 -2.1681977e-05 -396.65634 0 35700 -396.65634 -396.65634 -2.5805251e-09 2.5397808e-08 -2.9080796e-08 -4.0585869e-09 -396.65634 0 35772 -396.65634 -396.65634 6.4715618e-09 1.3378446e-08 5.0708504e-09 9.6538852e-10 -396.65634 0 Loop time of 0.836722 on 1 procs for 591 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 = -396.656334694 -396.656337161 -396.656337161 Force two-norm initial, final = 0.0361063 1.38778e-11 Force max component initial, final = 0.0293188 1.16823e-11 Final line search alpha, max atom move = 1 1.16823e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75723 | 0.75723 | 0.75723 | 0.0 | 90.50 Neigh | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.10 Comm | 0.0179 | 0.0179 | 0.0179 | 0.0 | 2.14 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.08 Other | | 0.06001 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 35772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35772 -396.65329 -396.65329 -1.3519128 -28.726441 6.1566728 18.51403 -396.65329 0 35800 -396.65329 -396.65329 0.13422841 -0.082651299 0.11784724 0.36748928 -396.65329 0 35900 -396.65329 -396.65329 -0.056380587 -0.05830019 -0.06935303 -0.04148854 -396.65329 0 36000 -396.65329 -396.65329 -0.0005145934 0.0029152328 0.0011714737 -0.0056304866 -396.65329 0 36100 -396.65329 -396.65329 -0.00063106674 -0.0021507866 -0.0023523229 0.0026099093 -396.65329 0 36200 -396.65329 -396.65329 -1.5380447e-06 -1.5994133e-05 -1.1833394e-06 1.2563339e-05 -396.65329 0 36241 -396.65329 -396.65329 -1.1497212e-10 6.3127611e-08 -6.9729284e-08 6.2567572e-09 -396.65329 0 Loop time of 0.700661 on 1 procs for 469 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 = -396.653286262 -396.653288039 -396.653288039 Force two-norm initial, final = 0.030474 2.63326e-10 Force max component initial, final = 0.0250839 6.08874e-11 Final line search alpha, max atom move = 1 6.08874e-11 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61142 | 0.61142 | 0.61142 | 0.0 | 87.26 Neigh | 0.0016348 | 0.0016348 | 0.0016348 | 0.0 | 0.23 Comm | 0.014341 | 0.014341 | 0.014341 | 0.0 | 2.05 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.07 Other | | 0.07267 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36241 -396.65075 -396.65075 -1.8266832 -23.764969 3.3482679 14.936652 -396.65075 0 36300 -396.65075 -396.65075 1.1194519 1.0782997 1.1373442 1.142712 -396.65075 0 36400 -396.65075 -396.65075 0.27478951 0.18893495 0.36675265 0.26868094 -396.65075 0 36500 -396.65075 -396.65075 0.19156854 0.080699967 0.27763514 0.21637051 -396.65075 0 36600 -396.65075 -396.65075 0.015034537 0.035969366 0.060867608 -0.051733363 -396.65075 0 36700 -396.65075 -396.65075 2.6951849e-05 2.5080738e-05 2.7957666e-05 2.7817144e-05 -396.65075 0 36800 -396.65075 -396.65075 1.9736223e-09 -4.562458e-09 3.3153758e-09 7.1679492e-09 -396.65075 0 36900 -396.65075 -396.65075 -6.679123e-09 -1.4572143e-08 -1.0362723e-08 4.8974976e-09 -396.65075 0 36943 -396.65075 -396.65075 -2.1527368e-09 -5.5824336e-10 -1.5538192e-09 -4.3461478e-09 -396.65075 0 Loop time of 0.866236 on 1 procs for 702 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 = -396.650748532 -396.650749751 -396.650749751 Force two-norm initial, final = 0.0248054 4.86871e-12 Force max component initial, final = 0.0207516 3.79502e-12 Final line search alpha, max atom move = 1 3.79502e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76596 | 0.76596 | 0.76596 | 0.0 | 88.42 Neigh | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.10 Comm | 0.020789 | 0.020789 | 0.020789 | 0.0 | 2.40 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.08 Other | | 0.07771 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 36943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36943 -396.64873 -396.64873 -2.2998534 -18.716896 0.5307771 11.286558 -396.64873 0 37000 -396.64873 -396.64873 -0.053246498 -0.79236115 -1.02304 1.6556616 -396.64873 0 37100 -396.64873 -396.64873 -0.077746889 0.045767775 0.0007688223 -0.27977726 -396.64873 0 37200 -396.64873 -396.64873 -0.035811399 -0.047647685 -0.060636588 0.00085007637 -396.64873 0 37300 -396.64873 -396.64873 6.0385338e-06 -0.0020171139 0.0026305689 -0.00059533936 -396.64873 0 37400 -396.64873 -396.64873 -6.5007473e-07 2.9434047e-06 -4.6760773e-06 -2.1755159e-07 -396.64873 0 37500 -396.64873 -396.64873 2.3925451e-09 2.4982251e-09 2.2849128e-09 2.3944973e-09 -396.64873 0 37600 -396.64873 -396.64873 2.6099158e-09 5.7266157e-09 -1.8575377e-09 3.9606692e-09 -396.64873 0 37622 -396.64873 -396.64873 -4.2795272e-09 -5.6855731e-09 -3.6186636e-09 -3.5343448e-09 -396.64873 0 Loop time of 1.10981 on 1 procs for 679 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.648731128 -396.648731932 -396.648731932 Force two-norm initial, final = 0.0191921 6.75647e-12 Force max component initial, final = 0.0163436 4.96471e-12 Final line search alpha, max atom move = 1 4.96471e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97592 | 0.97592 | 0.97592 | 0.0 | 87.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021074 | 0.021074 | 0.021074 | 0.0 | 1.90 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.07 Other | | 0.1119 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37622 -396.64724 -396.64724 -2.7786788 -13.606175 -2.2968566 7.5669952 -396.64724 0 37700 -396.64724 -396.64724 -0.50752349 -0.84781949 0.16178881 -0.83653978 -396.64724 0 37800 -396.64724 -396.64724 -0.23131233 0.29449763 -0.66299303 -0.32544158 -396.64724 0 37900 -396.64724 -396.64724 -0.0038614611 -0.0068468455 -0.0006910727 -0.0040464652 -396.64724 0 38000 -396.64724 -396.64724 2.2125976e-05 -0.0011508334 -0.00078149744 0.0019987088 -396.64724 0 38100 -396.64724 -396.64724 2.0529974e-07 1.7833329e-07 1.7194826e-07 2.6561767e-07 -396.64724 0 38200 -396.64724 -396.64724 7.087354e-09 -6.0959124e-09 1.1639811e-08 1.5718164e-08 -396.64724 0 38300 -396.64724 -396.64724 3.2431804e-09 4.2472352e-09 5.1479752e-09 3.3433091e-10 -396.64724 0 38380 -396.64724 -396.64724 1.8743258e-09 2.5589562e-09 1.3815483e-09 1.6824729e-09 -396.64724 0 Loop time of 1.10726 on 1 procs for 758 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 = -396.647240907 -396.647241445 -396.647241445 Force two-norm initial, final = 0.0138436 3.21563e-12 Force max component initial, final = 0.0118809 2.2345e-12 Final line search alpha, max atom move = 1 2.2345e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97944 | 0.97944 | 0.97944 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039007 | 0.039007 | 0.039007 | 0.0 | 3.52 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.07 Other | | 0.08787 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38380 -396.64628 -396.64628 -3.2694315 -8.455933 -5.1346134 3.7822519 -396.64628 0 38400 -396.64628 -396.64628 2.0855284 0.51379695 3.5613474 2.1814409 -396.64628 0 38500 -396.64628 -396.64628 -1.1187677 -0.87801202 -0.95456108 -1.5237301 -396.64628 0 38600 -396.64628 -396.64628 0.035355819 0.18114695 -0.05078577 -0.024293725 -396.64628 0 38700 -396.64628 -396.64628 -0.044195194 -0.073508146 -0.027403872 -0.031673564 -396.64628 0 38800 -396.64628 -396.64628 -0.0070847753 -0.0059321827 -0.0086594515 -0.0066626917 -396.64628 0 38900 -396.64628 -396.64628 -1.3317074e-06 -1.6266824e-06 -4.5795393e-07 -1.910486e-06 -396.64628 0 39000 -396.64628 -396.64628 -2.3688666e-08 -2.6531517e-08 -1.9072972e-09 -4.2627184e-08 -396.64628 0 39028 -396.64628 -396.64628 8.6455433e-10 -8.66718e-11 -1.0664931e-09 3.7468279e-09 -396.64628 0 Loop time of 1.09508 on 1 procs for 648 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.646281918 -396.646282347 -396.646282347 Force two-norm initial, final = 0.00940007 3.99095e-12 Force max component initial, final = 0.00738373 3.27172e-12 Final line search alpha, max atom move = 1 3.27172e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94223 | 0.94223 | 0.94223 | 0.0 | 86.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047546 | 0.047546 | 0.047546 | 0.0 | 4.34 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.06 Other | | 0.1045 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39028 -396.64586 -396.64586 -3.7785603 -3.2896409 -7.9832917 -0.062748354 -396.64586 0 39100 -396.64586 -396.64586 0.35608031 0.3773303 0.71633939 -0.025428751 -396.64586 0 39200 -396.64586 -396.64586 -0.055067924 -0.19053137 -0.027351862 0.052679456 -396.64586 0 39300 -396.64586 -396.64586 0.015200571 0.015790894 0.026877014 0.0029338045 -396.64586 0 39400 -396.64586 -396.64586 -0.0015588853 -0.0022246671 -0.00095968902 -0.0014922999 -396.64586 0 39500 -396.64586 -396.64586 -1.2628717e-08 8.5061503e-06 -3.4505636e-06 -5.0934729e-06 -396.64586 0 39600 -396.64586 -396.64586 1.9918866e-08 4.3460605e-08 3.1572778e-08 -1.5276787e-08 -396.64586 0 39644 -396.64586 -396.64586 -2.1349204e-10 -1.4759598e-09 3.9015905e-10 4.4532464e-10 -396.64586 0 Loop time of 0.993202 on 1 procs for 616 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.645855401 -396.645855883 -396.645855883 Force two-norm initial, final = 0.0077988 3.13477e-12 Force max component initial, final = 0.006971 1.2888e-12 Final line search alpha, max atom move = 1 1.2888e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87652 | 0.87652 | 0.87652 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018559 | 0.018559 | 0.018559 | 0.0 | 1.87 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.07 Other | | 0.0973 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39644 -396.64596 -396.64596 -4.3107818 1.8687888 -10.839343 -3.9617907 -396.64596 0 39700 -396.64596 -396.64596 0.10444169 0.15160659 -0.45562212 0.61734058 -396.64596 0 39800 -396.64596 -396.64596 0.060347168 0.012965911 0.080570094 0.087505498 -396.64596 0 39879 -396.64596 -396.64596 1.4035971e-05 0.00026650062 7.4476115e-05 -0.00029886883 -396.64596 0 Loop time of 0.460886 on 1 procs for 235 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 = -396.645959819 -396.645960521 -396.645960521 Force two-norm initial, final = 0.0105096 9.29535e-07 Force max component initial, final = 0.00946488 2.60971e-07 Final line search alpha, max atom move = 1 2.60971e-07 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33916 | 0.33916 | 0.33916 | 0.0 | 73.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02417 | 0.02417 | 0.02417 | 0.0 | 5.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.06 Other | | 0.09723 | | | 21.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39879 -396.64659 -396.64659 -4.8715167 6.9932797 -13.69897 -7.9088596 -396.64659 0 39900 -396.64659 -396.64659 -1.9177312 2.3666755 -5.2414726 -2.8783966 -396.64659 0 40000 -396.64659 -396.64659 0.7663276 1.0463949 0.238131 1.0144569 -396.64659 0 40100 -396.64659 -396.64659 -0.14868328 -0.33219913 -0.22297195 0.10912126 -396.64659 0 40200 -396.64659 -396.64659 -0.0045841929 -0.029095304 -0.0082172596 0.023559985 -396.64659 0 40300 -396.64659 -396.64659 -0.00030747447 -0.001256586 -0.0012830944 0.001617257 -396.64659 0 40400 -396.64659 -396.64659 -1.774275e-07 -1.4256176e-07 1.0119471e-07 -4.9091544e-07 -396.64659 0 40490 -396.64659 -396.64659 4.7456685e-08 9.7821779e-08 8.3291533e-09 3.6219122e-08 -396.64659 0 Loop time of 0.87958 on 1 procs for 611 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.646590913 -396.646592005 -396.646592005 Force two-norm initial, final = 0.0154174 9.15273e-11 Force max component initial, final = 0.0119618 8.54163e-11 Final line search alpha, max atom move = 1 8.54163e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7867 | 0.7867 | 0.7867 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020798 | 0.020798 | 0.020798 | 0.0 | 2.36 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.09 Other | | 0.07119 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40490 -396.64774 -396.64774 -5.4691597 12.052558 -16.562548 -11.89749 -396.64774 0 40500 -396.64774 -396.64774 0.84641019 1.9459586 -3.4419603 4.0352323 -396.64774 0 40600 -396.64774 -396.64774 1.0385038 1.8150935 1.498364 -0.19794614 -396.64774 0 40700 -396.64774 -396.64774 -0.33391867 -0.47023382 -0.16849652 -0.36302567 -396.64774 0 40800 -396.64774 -396.64774 0.14326775 0.17187355 0.095117303 0.16281239 -396.64774 0 40900 -396.64774 -396.64774 -0.0007004488 -0.00075448617 -0.0007503997 -0.00059646053 -396.64774 0 41000 -396.64774 -396.64774 1.071219e-06 2.3636508e-06 -5.4220973e-07 1.392216e-06 -396.64774 0 41079 -396.64774 -396.64774 1.9887437e-08 2.0781208e-08 1.3933895e-08 2.4947206e-08 -396.64774 0 Loop time of 0.985744 on 1 procs for 589 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.647741798 -396.647743449 -396.647743449 Force two-norm initial, final = 0.0210235 3.39607e-11 Force max component initial, final = 0.0144622 2.17836e-11 Final line search alpha, max atom move = 1 2.17836e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84691 | 0.84691 | 0.84691 | 0.0 | 85.92 Neigh | 0.001261 | 0.001261 | 0.001261 | 0.0 | 0.13 Comm | 0.032723 | 0.032723 | 0.032723 | 0.0 | 3.32 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.07 Other | | 0.104 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41079 -396.6494 -396.6494 -6.1129506 17.012703 -19.428349 -15.923206 -396.6494 0 41100 -396.64941 -396.64941 -0.45939754 -0.099906789 -0.48258434 -0.7957015 -396.64941 0 41200 -396.64941 -396.64941 -0.08929592 -0.31067251 0.80552463 -0.76273988 -396.64941 0 41300 -396.64941 -396.64941 0.0031202162 0.0058323822 -0.0017361538 0.0052644203 -396.64941 0 41400 -396.64941 -396.64941 -3.8435995e-06 7.303376e-05 7.0845693e-05 -0.00015541025 -396.64941 0 41500 -396.64941 -396.64941 7.6579673e-08 -9.2814432e-07 -6.3395973e-07 1.7918431e-06 -396.64941 0 41502 -396.64941 -396.64941 1.5260543e-07 1.6506049e-07 1.514874e-07 1.412684e-07 -396.64941 0 Loop time of 0.488844 on 1 procs for 423 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.649403086 -396.649405466 -396.649405466 Force two-norm initial, final = 0.0268622 2.62322e-10 Force max component initial, final = 0.0169645 1.44125e-10 Final line search alpha, max atom move = 1 1.44125e-10 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42671 | 0.42671 | 0.42671 | 0.0 | 87.29 Neigh | 0.0024614 | 0.0024614 | 0.0024614 | 0.0 | 0.50 Comm | 0.013554 | 0.013554 | 0.013554 | 0.0 | 2.77 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.10 Other | | 0.04552 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 41502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41502 -396.65156 -396.65156 -6.8135005 21.833387 -22.29303 -19.980858 -396.65156 0 41600 -396.65157 -396.65157 0.6093716 -0.15719681 1.1108022 0.87450938 -396.65157 0 41700 -396.65157 -396.65157 -0.24293863 -0.50180992 -0.099139006 -0.12786698 -396.65157 0 41800 -396.65157 -396.65157 0.26001834 0.023534356 0.45464688 0.3018738 -396.65157 0 41900 -396.65157 -396.65157 0.0015106679 0.001683802 0.0014971183 0.0013510835 -396.65157 0 42000 -396.65157 -396.65157 2.505588e-07 1.4102274e-06 1.5098471e-06 -2.1683981e-06 -396.65157 0 42100 -396.65157 -396.65157 6.3595357e-08 6.0203424e-08 7.6503098e-08 5.4079551e-08 -396.65157 0 42133 -396.65157 -396.65157 -2.4772082e-09 -1.4864794e-09 -4.3674862e-09 -1.577659e-09 -396.65157 0 Loop time of 1.16986 on 1 procs for 631 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.651563045 -396.651566322 -396.651566322 Force two-norm initial, final = 0.0327614 5.44048e-12 Force max component initial, final = 0.0194657 3.81359e-12 Final line search alpha, max atom move = 1 3.81359e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0419 | 1.0419 | 1.0419 | 0.0 | 89.06 Neigh | 0.0022581 | 0.0022581 | 0.0022581 | 0.0 | 0.19 Comm | 0.01846 | 0.01846 | 0.01846 | 0.0 | 1.58 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.06 Other | | 0.1065 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42133 -396.65421 -396.65421 -7.5845693 26.467474 -25.154108 -24.067074 -396.65421 0 42200 -396.65421 -396.65421 2.2001293 2.4445125 5.8046446 -1.6487692 -396.65421 0 42300 -396.65421 -396.65421 0.1699136 0.28165736 -0.11507946 0.3431629 -396.65421 0 42400 -396.65421 -396.65421 0.0097985622 -0.0051893019 0.0077033306 0.026881658 -396.65421 0 42500 -396.65421 -396.65421 0.0019971428 -0.002650801 -0.002526445 0.011168674 -396.65421 0 42600 -396.65421 -396.65421 4.6428405e-07 1.9103997e-07 1.9569248e-07 1.0061197e-06 -396.65421 0 42700 -396.65421 -396.65421 2.4480717e-09 -2.6520993e-09 1.1135939e-08 -1.1396247e-09 -396.65421 0 42702 -396.65421 -396.65421 1.3507424e-09 1.4532786e-09 -6.548395e-10 3.2537881e-09 -396.65421 0 Loop time of 0.559177 on 1 procs for 569 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.654207795 -396.654212134 -396.654212134 Force two-norm initial, final = 0.0386336 5.06912e-12 Force max component initial, final = 0.0231105 2.84112e-12 Final line search alpha, max atom move = 1 2.84112e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48908 | 0.48908 | 0.48908 | 0.0 | 87.46 Neigh | 0.0024662 | 0.0024662 | 0.0024662 | 0.0 | 0.44 Comm | 0.015821 | 0.015821 | 0.015821 | 0.0 | 2.83 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.11 Other | | 0.05111 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42702 -396.65732 -396.65732 -8.4436597 30.859658 -28.010251 -28.180386 -396.65732 0 42800 -396.65733 -396.65733 0.4159462 0.39018486 0.62095086 0.23670288 -396.65733 0 42900 -396.65733 -396.65733 0.12667183 0.19435682 -0.11369119 0.29934986 -396.65733 0 43000 -396.65733 -396.65733 0.094028867 0.07337013 0.18861512 0.020101352 -396.65733 0 43100 -396.65733 -396.65733 -0.0075423232 -0.0021825833 -0.0081383364 -0.01230605 -396.65733 0 43200 -396.65733 -396.65733 -8.2812897e-05 -8.4750144e-05 -0.00012504202 -3.8646532e-05 -396.65733 0 43300 -396.65733 -396.65733 3.0595467e-06 5.7365176e-06 -5.7117316e-06 9.1538541e-06 -396.65733 0 43400 -396.65733 -396.65733 -1.7751974e-08 -3.9148388e-08 -1.2708794e-07 1.129804e-07 -396.65733 0 43480 -396.65733 -396.65733 3.9771373e-09 7.2474931e-09 -1.412647e-09 6.0965656e-09 -396.65733 0 Loop time of 0.865714 on 1 procs for 778 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.657321534 -396.657327098 -396.657327098 Force two-norm initial, final = 0.04442 1.33625e-11 Force max component initial, final = 0.0269454 6.328e-12 Final line search alpha, max atom move = 1 6.328e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77405 | 0.77405 | 0.77405 | 0.0 | 89.41 Neigh | 0.0030992 | 0.0030992 | 0.0030992 | 0.0 | 0.36 Comm | 0.021264 | 0.021264 | 0.021264 | 0.0 | 2.46 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.09 Other | | 0.06642 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43480 -396.66089 -396.66089 -9.4122838 34.945813 -30.861406 -32.321258 -396.66089 0 43500 -396.66089 -396.66089 -2.9111258 0.34803734 -3.9919576 -5.0894572 -396.66089 0 43600 -396.66089 -396.66089 -1.8858243 -2.3327774 0.1563408 -3.4810363 -396.66089 0 43700 -396.66089 -396.66089 -0.95945848 0.29710782 -1.775491 -1.3999922 -396.66089 0 43800 -396.66089 -396.66089 -0.27977459 -0.62169277 -0.060962609 -0.15666839 -396.66089 0 43900 -396.66089 -396.66089 -0.020728478 -0.012295548 -0.036867874 -0.013022012 -396.66089 0 43947 -396.66089 -396.66089 -0.0016090374 -0.0018809371 -0.0013959239 -0.0015502512 -396.66089 0 Loop time of 0.785006 on 1 procs for 467 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 = -396.660886816 -396.660893764 -396.660893764 Force two-norm initial, final = 0.0500726 2.64261e-06 Force max component initial, final = 0.0305129 1.64228e-06 Final line search alpha, max atom move = 1 1.64228e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69503 | 0.69503 | 0.69503 | 0.0 | 88.54 Neigh | 0.0026798 | 0.0026798 | 0.0026798 | 0.0 | 0.34 Comm | 0.013142 | 0.013142 | 0.013142 | 0.0 | 1.67 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.06 Other | | 0.07357 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43947 -396.66488 -396.66488 -10.518388 38.649621 -33.710376 -36.49441 -396.66488 0 44000 -396.66489 -396.66489 -1.7134124 -4.1803157 -1.751608 0.79168667 -396.66489 0 44100 -396.66489 -396.66489 0.089183751 -0.022666955 0.1142805 0.17593771 -396.66489 0 44200 -396.66489 -396.66489 0.0031488234 0.0078360124 -0.0031443531 0.004754811 -396.66489 0 44300 -396.66489 -396.66489 -4.0291972e-06 -2.6251648e-05 -5.3551225e-05 6.7715282e-05 -396.66489 0 44400 -396.66489 -396.66489 9.0393661e-08 1.3125207e-07 1.1348612e-07 2.6442796e-08 -396.66489 0 44500 -396.66489 -396.66489 1.7478991e-08 -1.1213998e-08 2.9393222e-08 3.4257747e-08 -396.66489 0 44600 -396.66489 -396.66489 1.0793058e-09 2.2178856e-09 -2.9712815e-08 3.0732846e-08 -396.66489 0 44658 -396.66489 -396.66489 -5.7188494e-09 3.7439481e-08 3.6456581e-09 -5.8241687e-08 -396.66489 0 Loop time of 1.44501 on 1 procs for 711 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.664884869 -396.66489336 -396.66489336 Force two-norm initial, final = 0.0555484 6.4462e-11 Force max component initial, final = 0.0337464 5.08535e-11 Final line search alpha, max atom move = 1 5.08535e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2652 | 1.2652 | 1.2652 | 0.0 | 87.55 Neigh | 0.0042708 | 0.0042708 | 0.0042708 | 0.0 | 0.30 Comm | 0.080073 | 0.080073 | 0.080073 | 0.0 | 5.54 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.05 Other | | 0.09459 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44658 -396.6693 -396.6693 -11.789198 41.89077 -36.55636 -40.702003 -396.6693 0 44700 -396.66931 -396.66931 1.0007726 0.034732877 -1.4096208 4.3772059 -396.66931 0 44800 -396.66931 -396.66931 0.27070829 -0.63307191 0.24535058 1.1998462 -396.66931 0 44900 -396.66931 -396.66931 -0.070698133 -0.39737334 -0.255165 0.44044394 -396.66931 0 45000 -396.66931 -396.66931 0.10068452 0.19835378 -0.27299388 0.37669364 -396.66931 0 45100 -396.66931 -396.66931 0.00016899751 -0.00059710439 0.00088252592 0.00022157098 -396.66931 0 45115 -396.66931 -396.66931 -0.00035017028 -0.00036687015 -0.00039068117 -0.00029295951 -396.66931 0 Loop time of 0.712125 on 1 procs for 457 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 = -396.669295967 -396.669306157 -396.669306157 Force two-norm initial, final = 0.0608061 5.91685e-07 Force max component initial, final = 0.0365759 3.41115e-07 Final line search alpha, max atom move = 1 3.41115e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65613 | 0.65613 | 0.65613 | 0.0 | 92.14 Neigh | 0.0024538 | 0.0024538 | 0.0024538 | 0.0 | 0.34 Comm | 0.012735 | 0.012735 | 0.012735 | 0.0 | 1.79 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.06 Other | | 0.04026 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45115 -396.6741 -396.6741 -13.268467 44.564838 -39.410038 -44.960201 -396.6741 0 45200 -396.67411 -396.67411 -0.18787302 -0.0013548163 -0.31408896 -0.24817529 -396.67411 0 45300 -396.67411 -396.67411 -0.084585847 0.35027862 0.0090091243 -0.61304528 -396.67411 0 45400 -396.67411 -396.67411 -0.055223554 -0.0028184772 -0.2137899 0.05093771 -396.67411 0 45500 -396.67411 -396.67411 -0.000726324 0.02557983 -0.0062088362 -0.021549966 -396.67411 0 45600 -396.67411 -396.67411 -4.1472587e-06 -9.309867e-05 1.4982309e-05 6.5674585e-05 -396.67411 0 45700 -396.67411 -396.67411 3.0697167e-09 8.7189985e-09 4.4509674e-11 4.4564182e-10 -396.67411 0 45800 -396.67411 -396.67411 2.1360039e-08 2.9609711e-08 4.2581941e-09 3.0212212e-08 -396.67411 0 45841 -396.67411 -396.67411 -2.7249225e-09 -2.4171638e-09 -2.4823253e-09 -3.2752785e-09 -396.67411 0 Loop time of 1.18596 on 1 procs for 726 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.674099845 -396.674111897 -396.674111897 Force two-norm initial, final = 0.0658108 4.411e-12 Force max component initial, final = 0.0392553 2.85972e-12 Final line search alpha, max atom move = 1 2.85972e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0602 | 1.0602 | 1.0602 | 0.0 | 89.40 Neigh | 0.0063624 | 0.0063624 | 0.0063624 | 0.0 | 0.54 Comm | 0.021447 | 0.021447 | 0.021447 | 0.0 | 1.81 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.07 Other | | 0.09697 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 45841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45841 -396.67928 -396.67928 -14.997879 46.563165 -42.276213 -49.280588 -396.67928 0 45900 -396.67929 -396.67929 4.7254758 3.4563821 11.37081 -0.65076435 -396.67929 0 46000 -396.67929 -396.67929 0.083626056 -0.047407031 0.31790094 -0.019615744 -396.67929 0 46100 -396.67929 -396.67929 0.053086507 -0.024571627 0.11812108 0.06571007 -396.67929 0 46200 -396.67929 -396.67929 0.012088538 0.010143498 0.013533102 0.012589012 -396.67929 0 46300 -396.67929 -396.67929 1.5677774e-07 1.5646086e-05 -1.5893841e-05 7.1808779e-07 -396.67929 0 46400 -396.67929 -396.67929 6.3489946e-10 4.9120204e-10 2.230528e-09 -8.1703165e-10 -396.67929 0 46432 -396.67929 -396.67929 7.1645156e-10 4.2974052e-09 1.1938597e-09 -3.3419103e-09 -396.67929 0 Loop time of 1.0148 on 1 procs for 591 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 = -396.679276191 -396.679290273 -396.679290273 Force two-norm initial, final = 0.0705299 6.18493e-12 Force max component initial, final = 0.0430267 3.75186e-12 Final line search alpha, max atom move = 1 3.75186e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86086 | 0.86086 | 0.86086 | 0.0 | 84.83 Neigh | 0.031034 | 0.031034 | 0.031034 | 0.0 | 3.06 Comm | 0.018286 | 0.018286 | 0.018286 | 0.0 | 1.80 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.06 Other | | 0.1038 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46432 -396.68481 -396.68481 -17.029564 47.758262 -45.165149 -53.681805 -396.68481 0 46500 -396.68482 -396.68482 0.56842168 -0.35257826 2.4825745 -0.42473116 -396.68482 0 46600 -396.68482 -396.68482 0.03160662 -0.10812464 0.12100272 0.081941783 -396.68482 0 46700 -396.68482 -396.68482 -0.0016996673 -0.0088982601 -0.0022117122 0.0060109704 -396.68482 0 46800 -396.68482 -396.68482 -3.7176468e-05 -0.0029652011 0.0025482994 0.00030537226 -396.68482 0 46900 -396.68482 -396.68482 2.8830746e-07 1.548783e-06 1.5370056e-06 -2.2208662e-06 -396.68482 0 46987 -396.68482 -396.68482 8.41068e-09 4.1196543e-08 1.2313975e-09 -1.71959e-08 -396.68482 0 Loop time of 0.739987 on 1 procs for 555 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.684805189 -396.684821482 -396.684821482 Force two-norm initial, final = 0.0749401 4.0582e-11 Force max component initial, final = 0.0468686 3.59659e-11 Final line search alpha, max atom move = 1 3.59659e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59417 | 0.59417 | 0.59417 | 0.0 | 80.30 Neigh | 0.0036757 | 0.0036757 | 0.0036757 | 0.0 | 0.50 Comm | 0.036743 | 0.036743 | 0.036743 | 0.0 | 4.97 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.08 Other | | 0.1047 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46987 -396.69067 -396.69067 -19.421934 48.007983 -48.08794 -58.185845 -396.69067 0 47000 -396.69068 -396.69068 -8.2871 1.095809 1.2179187 -27.175028 -396.69068 0 47100 -396.69069 -396.69069 0.45197579 -0.012280402 1.0108561 0.35735165 -396.69069 0 47200 -396.69069 -396.69069 0.027842181 -0.037295527 0.013233598 0.10758847 -396.69069 0 47300 -396.69069 -396.69069 0.0002507796 -0.00019614186 -0.00021628746 0.0011647681 -396.69069 0 47400 -396.69069 -396.69069 -3.7448525e-07 -3.5263806e-07 -3.882405e-07 -3.8257719e-07 -396.69069 0 47472 -396.69069 -396.69069 -2.3217489e-08 -3.5428519e-08 -9.1020303e-09 -2.5121918e-08 -396.69069 0 Loop time of 0.817313 on 1 procs for 485 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 = -396.690668145 -396.690686852 -396.690686852 Force two-norm initial, final = 0.0790314 4.11915e-11 Force max component initial, final = 0.0507999 3.09295e-11 Final line search alpha, max atom move = 1 3.09295e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71707 | 0.71707 | 0.71707 | 0.0 | 87.74 Neigh | 0.0059118 | 0.0059118 | 0.0059118 | 0.0 | 0.72 Comm | 0.030665 | 0.030665 | 0.030665 | 0.0 | 3.75 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.06 Other | | 0.06305 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 47472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47472 -396.69685 -396.69685 -22.2422 47.152112 -51.058725 -62.819988 -396.69685 0 47500 -396.69687 -396.69687 3.7997277 2.5883218 1.7836483 7.027213 -396.69687 0 47600 -396.69687 -396.69687 -0.50616042 -0.76783235 -0.88205369 0.13140478 -396.69687 0 47700 -396.69687 -396.69687 0.446961 -0.32316976 0.78635005 0.87770271 -396.69687 0 47800 -396.69687 -396.69687 0.45407367 0.63339532 0.36190625 0.36691945 -396.69687 0 47882 -396.69687 -396.69687 0.0011777289 0.0099850744 -0.0002468794 -0.0062050082 -396.69687 0 Loop time of 0.885096 on 1 procs for 410 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.696848192 -396.696869545 -396.696869545 Force two-norm initial, final = 0.0828155 1.65715e-05 Force max component initial, final = 0.0548446 8.71688e-06 Final line search alpha, max atom move = 1 8.71688e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80223 | 0.80223 | 0.80223 | 0.0 | 90.64 Neigh | 0.0064125 | 0.0064125 | 0.0064125 | 0.0 | 0.72 Comm | 0.015597 | 0.015597 | 0.015597 | 0.0 | 1.76 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.05 Other | | 0.06034 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 47882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47882 -396.70333 -396.70333 -25.565588 45.020898 -54.094821 -67.622842 -396.70333 0 47900 -396.70335 -396.70335 -0.31441034 1.3198378 -0.72902766 -1.5340411 -396.70335 0 48000 -396.70335 -396.70335 1.1347547 0.21180623 2.6609214 0.53153657 -396.70335 0 48100 -396.70336 -396.70336 -0.84415514 -0.95480674 -0.23061158 -1.3470471 -396.70336 0 48200 -396.70336 -396.70336 0.45099 0.86484521 0.23084964 0.25727516 -396.70336 0 48300 -396.70336 -396.70336 0.011602355 0.0099112623 0.013409788 0.011486015 -396.70336 0 48400 -396.70336 -396.70336 0.00034692086 0.0005398322 0.00048873135 1.2199048e-05 -396.70336 0 48500 -396.70336 -396.70336 2.5468622e-07 5.1026035e-07 4.2259018e-07 -1.6879186e-07 -396.70336 0 48600 -396.70336 -396.70336 2.1078955e-09 2.9676511e-08 -9.5208277e-09 -1.3831997e-08 -396.70336 0 48674 -396.70336 -396.70336 5.7726289e-09 -3.4472912e-09 4.2967945e-09 1.6468383e-08 -396.70336 0 Loop time of 1.16902 on 1 procs for 792 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.703331093 -396.703355369 -396.703355369 Force two-norm initial, final = 0.0863455 1.56203e-11 Force max component initial, final = 0.0590362 1.43774e-11 Final line search alpha, max atom move = 1 1.43774e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0491 | 1.0491 | 1.0491 | 0.0 | 89.75 Neigh | 0.026932 | 0.026932 | 0.026932 | 0.0 | 2.30 Comm | 0.022059 | 0.022059 | 0.022059 | 0.0 | 1.89 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.07 Other | | 0.0699 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48674 -396.71011 -396.71011 -29.482706 41.382951 -57.215957 -72.615114 -396.71011 0 48700 -396.71013 -396.71013 -1.1606934 -0.074071185 6.7097488 -10.117758 -396.71013 0 48800 -396.71013 -396.71013 3.5936284 5.6906832 2.1017705 2.9884316 -396.71013 0 48900 -396.71013 -396.71013 0.20017217 0.49932238 0.51895218 -0.41775804 -396.71013 0 49000 -396.71013 -396.71013 -0.21052701 -0.4774662 -0.087221265 -0.066893551 -396.71013 0 49100 -396.71013 -396.71013 0.0040666338 0.00027142477 0.0057509697 0.0061775067 -396.71013 0 49197 -396.71013 -396.71013 -6.8518938e-06 -4.9529193e-06 8.876058e-06 -2.447882e-05 -396.71013 0 Loop time of 0.768145 on 1 procs for 523 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 = -396.71010615 -396.710133685 -396.710133685 Force two-norm initial, final = 0.0896902 4.49209e-08 Force max component initial, final = 0.0633929 2.13702e-08 Final line search alpha, max atom move = 1 2.13702e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67148 | 0.67148 | 0.67148 | 0.0 | 87.42 Neigh | 0.0049548 | 0.0049548 | 0.0049548 | 0.0 | 0.65 Comm | 0.027017 | 0.027017 | 0.027017 | 0.0 | 3.52 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.07 Other | | 0.06407 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 49197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49197 -396.71717 -396.71717 -34.088216 36.042424 -60.447243 -77.859829 -396.71717 0 49200 -396.71717 -396.71717 11.209483 -8.1936364 26.501296 15.32079 -396.71717 0 49300 -396.7172 -396.7172 -1.1271192 0.84368846 -2.2149308 -2.0101153 -396.7172 0 49400 -396.7172 -396.7172 0.53957133 0.21547645 1.3045492 0.098688356 -396.7172 0 49500 -396.7172 -396.7172 -0.19919921 0.29146959 -0.53267009 -0.35639713 -396.7172 0 49600 -396.7172 -396.7172 0.00091269698 -0.062718327 -0.012391711 0.07784813 -396.7172 0 49627 -396.7172 -396.7172 -0.011366435 -0.0087204107 -0.014802093 -0.010576802 -396.7172 0 Loop time of 0.450133 on 1 procs for 430 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.717167234 -396.71719845 -396.71719845 Force two-norm initial, final = 0.0930357 2.0032e-05 Force max component initial, final = 0.0679694 1.29216e-05 Final line search alpha, max atom move = 1 1.29216e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38989 | 0.38989 | 0.38989 | 0.0 | 86.62 Neigh | 0.0078888 | 0.0078888 | 0.0078888 | 0.0 | 1.75 Comm | 0.012494 | 0.012494 | 0.012494 | 0.0 | 2.78 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.10 Other | | 0.03934 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 49627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49627 -396.72451 -396.72451 -39.487154 28.753326 -63.828563 -83.386224 -396.72451 0 49700 -396.72455 -396.72455 2.8292428 2.3097482 3.7613072 2.416673 -396.72455 0 49800 -396.72455 -396.72455 0.18637314 0.24253309 0.024978072 0.29160826 -396.72455 0 49900 -396.72455 -396.72455 -0.0020907859 -0.0044520163 0.006080647 -0.0079009883 -396.72455 0 50000 -396.72455 -396.72455 3.3670037e-07 -0.00019532575 -0.00015981411 0.00035614996 -396.72455 0 50100 -396.72455 -396.72455 -5.124018e-07 -3.334064e-07 -6.4013604e-07 -5.6366297e-07 -396.72455 0 50200 -396.72455 -396.72455 -5.6956622e-10 -2.6097287e-09 2.4478868e-09 -1.5468567e-09 -396.72455 0 50241 -396.72455 -396.72455 7.9525133e-09 1.540805e-08 4.7533682e-09 3.696122e-09 -396.72455 0 Loop time of 0.624966 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.724514008 -396.7245494 -396.7245494 Force two-norm initial, final = 0.0966257 1.62274e-11 Force max component initial, final = 0.0727913 1.34494e-11 Final line search alpha, max atom move = 1 1.34494e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53488 | 0.53488 | 0.53488 | 0.0 | 85.59 Neigh | 0.015728 | 0.015728 | 0.015728 | 0.0 | 2.52 Comm | 0.018241 | 0.018241 | 0.018241 | 0.0 | 2.92 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.09 Other | | 0.05539 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 50241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50241 -396.73215 -396.73215 -45.238973 20.370635 -67.232951 -88.854604 -396.73215 0 50300 -396.73219 -396.73219 -2.6894504 -3.4708751 -3.7389088 -0.85856739 -396.73219 0 50400 -396.73219 -396.73219 -0.32240877 -0.17713129 -0.13223654 -0.65785849 -396.73219 0 50500 -396.73219 -396.73219 0.032045216 0.031452143 0.023789044 0.040894461 -396.73219 0 50600 -396.73219 -396.73219 0.0032451173 0.0032860285 0.0032271525 0.003222171 -396.73219 0 50613 -396.73219 -396.73219 -1.0656991e-05 0.00026399201 -0.0029428052 0.0026468422 -396.73219 0 Loop time of 0.618592 on 1 procs for 372 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.732151791 -396.732191692 -396.732191692 Force two-norm initial, final = 0.100629 5.24889e-06 Force max component initial, final = 0.0775619 2.56874e-06 Final line search alpha, max atom move = 1 2.56874e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52738 | 0.52738 | 0.52738 | 0.0 | 85.25 Neigh | 0.013382 | 0.013382 | 0.013382 | 0.0 | 2.16 Comm | 0.026701 | 0.026701 | 0.026701 | 0.0 | 4.32 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.06 Other | | 0.05069 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 50613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50613 -396.74009 -396.74009 -50.805708 12.079665 -70.586172 -93.910616 -396.74009 0 50700 -396.74013 -396.74013 -0.20876687 -0.36155189 3.9310466 -4.1957953 -396.74013 0 50800 -396.74013 -396.74013 0.65831121 -0.020252092 2.1010795 -0.10589375 -396.74013 0 50900 -396.74013 -396.74013 0.55013965 0.80219362 -0.020921917 0.86914725 -396.74013 0 51000 -396.74013 -396.74013 0.0035441927 -0.11827415 0.24041691 -0.11151018 -396.74013 0 51100 -396.74013 -396.74013 -1.3006744e-05 -0.0002404751 -5.1363696e-05 0.00025281857 -396.74013 0 51200 -396.74013 -396.74013 -1.5308503e-06 -2.2623322e-06 -3.7305714e-06 1.4003527e-06 -396.74013 0 51300 -396.74013 -396.74013 7.5879074e-08 1.3744423e-07 4.8396812e-08 4.1796182e-08 -396.74013 0 51400 -396.74013 -396.74013 1.6170551e-08 3.351947e-08 4.6463505e-09 1.0345834e-08 -396.74013 0 51419 -396.74013 -396.74013 -8.0902613e-10 -1.6338812e-09 4.8086036e-10 -1.2740575e-09 -396.74013 0 Loop time of 1.07449 on 1 procs for 806 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 = -396.740086896 -396.740131127 -396.740131127 Force two-norm initial, final = 0.10499 4.70481e-12 Force max component initial, final = 0.0819718 1.42607e-12 Final line search alpha, max atom move = 1 1.42607e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9564 | 0.9564 | 0.9564 | 0.0 | 89.01 Neigh | 0.0095091 | 0.0095091 | 0.0095091 | 0.0 | 0.88 Comm | 0.036616 | 0.036616 | 0.036616 | 0.0 | 3.41 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.07 Other | | 0.071 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 51419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51419 -396.74832 -396.74832 -56.242914 3.7397287 -73.8827 -98.58577 -396.74832 0 51500 -396.74837 -396.74837 -1.4325837 -2.3273855 1.6875258 -3.6578913 -396.74837 0 51600 -396.74837 -396.74837 -1.2979327 -1.377581 -0.2889211 -2.2272961 -396.74837 0 51700 -396.74837 -396.74837 -0.52593592 -0.18941575 -0.27670796 -1.1116841 -396.74837 0 51800 -396.74837 -396.74837 -0.0047203411 0.13008006 0.07496483 -0.21920591 -396.74837 0 51887 -396.74837 -396.74837 5.9169425e-05 6.0564934e-05 -2.637654e-05 0.00014331988 -396.74837 0 Loop time of 0.464068 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 = -396.748324325 -396.748372723 -396.748372723 Force two-norm initial, final = 0.109616 1.46103e-06 Force max component initial, final = 0.0860486 3.32207e-07 Final line search alpha, max atom move = 1 3.32207e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39367 | 0.39367 | 0.39367 | 0.0 | 84.83 Neigh | 0.015926 | 0.015926 | 0.015926 | 0.0 | 3.43 Comm | 0.013733 | 0.013733 | 0.013733 | 0.0 | 2.96 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.09 Other | | 0.04022 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 51887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51887 -396.75687 -396.75687 -61.290858 -4.3207799 -77.146154 -102.40564 -396.75687 0 51900 -396.7569 -396.7569 -4.4007812 1.1339331 4.9958073 -19.332084 -396.7569 0 52000 -396.75692 -396.75692 -0.21621449 2.6131204 0.1540814 -3.4158453 -396.75692 0 52100 -396.75692 -396.75692 -0.1445282 1.1850017 0.061963411 -1.6805497 -396.75692 0 52200 -396.75692 -396.75692 0.077636392 0.096402833 0.1527938 -0.016287456 -396.75692 0 52300 -396.75692 -396.75692 0.0026435664 0.0038636022 0.00096112812 0.0031059689 -396.75692 0 52322 -396.75692 -396.75692 5.7020662e-06 -6.4637546e-05 -5.9749172e-05 0.00014149292 -396.75692 0 Loop time of 0.454918 on 1 procs for 435 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.756868308 -396.756919888 -396.756919888 Force two-norm initial, final = 0.114094 2.6565e-07 Force max component initial, final = 0.0893782 1.23492e-07 Final line search alpha, max atom move = 1 1.23492e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38604 | 0.38604 | 0.38604 | 0.0 | 84.86 Neigh | 0.016717 | 0.016717 | 0.016717 | 0.0 | 3.67 Comm | 0.013054 | 0.013054 | 0.013054 | 0.0 | 2.87 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.09 Other | | 0.03859 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52322 -396.76571 -396.76571 -64.323617 -9.43024 -80.214354 -103.32626 -396.76571 0 52400 -396.76576 -396.76576 1.5784169 -1.0111949 3.0123593 2.7340862 -396.76576 0 52500 -396.76576 -396.76576 -0.00013997746 -0.15882934 0.33207223 -0.17366283 -396.76576 0 52600 -396.76576 -396.76576 -0.00067462176 -0.00087708473 6.5343426e-05 -0.001212124 -396.76576 0 52700 -396.76576 -396.76576 -2.7732419e-05 -4.7072676e-06 -4.988969e-05 -2.86003e-05 -396.76576 0 52775 -396.76576 -396.76576 4.7703757e-09 1.4628479e-08 -6.2225711e-09 5.9052195e-09 -396.76576 0 Loop time of 0.622788 on 1 procs for 453 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 = -396.765709743 -396.765760976 -396.765760976 Force two-norm initial, final = 0.11656 1.88182e-11 Force max component initial, final = 0.0901768 1.2766e-11 Final line search alpha, max atom move = 1 1.2766e-11 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54239 | 0.54239 | 0.54239 | 0.0 | 87.09 Neigh | 0.026253 | 0.026253 | 0.026253 | 0.0 | 4.22 Comm | 0.013356 | 0.013356 | 0.013356 | 0.0 | 2.14 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.07 Other | | 0.04023 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 52775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52775 -396.77481 -396.77481 -65.477332 -11.609264 -83.016657 -101.80607 -396.77481 0 52800 -396.77486 -396.77486 -0.13601751 -5.5375013 0.58375762 4.5456912 -396.77486 0 52900 -396.77486 -396.77486 -0.93499579 -0.23006534 -1.7306159 -0.84430611 -396.77486 0 53000 -396.77486 -396.77486 0.040707138 -0.046887746 0.20386639 -0.034857232 -396.77486 0 53100 -396.77486 -396.77486 -0.19936426 -0.19552656 -0.21099569 -0.19157054 -396.77486 0 53200 -396.77486 -396.77486 -0.037994301 -0.052210061 -0.025759121 -0.036013722 -396.77486 0 53300 -396.77486 -396.77486 -0.00028543736 -0.00068977649 9.4621143e-05 -0.00026115672 -396.77486 0 53400 -396.77486 -396.77486 -3.2109627e-06 -9.1762951e-06 3.0132087e-06 -3.4698017e-06 -396.77486 0 53500 -396.77486 -396.77486 -5.4050036e-09 6.7698649e-08 4.1679197e-08 -1.2559286e-07 -396.77486 0 53600 -396.77486 -396.77486 1.2517535e-09 8.4741569e-10 -3.4300171e-09 6.3378618e-09 -396.77486 0 53612 -396.77486 -396.77486 1.0916858e-09 -3.4330163e-10 -7.3616601e-10 4.3545249e-09 -396.77486 0 Loop time of 0.84062 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.774814087 -396.774862602 -396.774862602 Force two-norm initial, final = 0.117086 4.51428e-12 Force max component initial, final = 0.0888452 3.80011e-12 Final line search alpha, max atom move = 1 3.80011e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73526 | 0.73526 | 0.73526 | 0.0 | 87.47 Neigh | 0.0046039 | 0.0046039 | 0.0046039 | 0.0 | 0.55 Comm | 0.023634 | 0.023634 | 0.023634 | 0.0 | 2.81 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.03 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.10 Other | | 0.07606 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53612 -396.78413 -396.78413 -65.344903 -11.715089 -85.56181 -98.75781 -396.78413 0 53700 -396.78418 -396.78418 0.055157427 -0.18859164 -0.37813959 0.73220352 -396.78418 0 53800 -396.78418 -396.78418 0.073637169 0.074662748 0.2270427 -0.080793939 -396.78418 0 53900 -396.78418 -396.78418 -0.035955454 -0.010441222 -0.12124522 0.023820079 -396.78418 0 54000 -396.78418 -396.78418 0.0057723413 -0.041521135 -0.077252411 0.13609057 -396.78418 0 54100 -396.78418 -396.78418 4.7461299e-05 -0.00013339733 -0.00060336124 0.00087914247 -396.78418 0 54200 -396.78418 -396.78418 1.1643809e-07 -1.9844878e-07 -9.4536456e-07 1.4931276e-06 -396.78418 0 54289 -396.78418 -396.78418 1.6494174e-09 6.9410145e-10 8.3241335e-09 -4.0699829e-09 -396.78418 0 Loop time of 0.863146 on 1 procs for 677 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.784132477 -396.784177462 -396.784177462 Force two-norm initial, final = 0.116355 2.72214e-11 Force max component initial, final = 0.0861803 7.26378e-12 Final line search alpha, max atom move = 1 7.26378e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74015 | 0.74015 | 0.74015 | 0.0 | 85.75 Neigh | 0.010514 | 0.010514 | 0.010514 | 0.0 | 1.22 Comm | 0.037467 | 0.037467 | 0.037467 | 0.0 | 4.34 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.08 Other | | 0.07426 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 54289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54289 -396.79361 -396.79361 -63.698167 -9.5475916 -87.856128 -93.690781 -396.79361 0 54300 -396.79363 -396.79363 33.75452 8.9551111 39.459535 52.848913 -396.79363 0 54400 -396.79365 -396.79365 -0.42124714 -0.48319095 -0.49290035 -0.28765011 -396.79365 0 54500 -396.79365 -396.79365 -0.026597953 -0.0031548467 -0.019742739 -0.056896275 -396.79365 0 54600 -396.79365 -396.79365 -0.0018024725 -0.0047739642 -0.0099801176 0.0093466643 -396.79365 0 54700 -396.79365 -396.79365 0.00014421398 9.8488383e-05 0.00012150339 0.00021265016 -396.79365 0 54800 -396.79365 -396.79365 1.3204842e-07 3.7045581e-07 -8.1667655e-08 1.0735712e-07 -396.79365 0 54900 -396.79365 -396.79365 1.0900379e-07 1.0385233e-07 1.3157324e-07 9.1585797e-08 -396.79365 0 54990 -396.79365 -396.79365 1.0374408e-09 9.620952e-10 1.0273214e-09 1.1229059e-09 -396.79365 0 Loop time of 1.21091 on 1 procs for 701 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.793606814 -396.793646604 -396.793646604 Force two-norm initial, final = 0.114078 2.09437e-12 Force max component initial, final = 0.0817542 9.79829e-13 Final line search alpha, max atom move = 1 9.79829e-13 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0191 | 1.0191 | 1.0191 | 0.0 | 84.16 Neigh | 0.027289 | 0.027289 | 0.027289 | 0.0 | 2.25 Comm | 0.033546 | 0.033546 | 0.033546 | 0.0 | 2.77 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.07 Other | | 0.13 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 54990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54990 -396.80316 -396.80316 -60.334801 -4.953314 -89.888976 -86.162113 -396.80316 0 55000 -396.80318 -396.80318 -9.6348574 -29.655824 -5.3351609 6.0864133 -396.80318 0 55100 -396.80319 -396.80319 3.3399098 4.2865814 5.9271003 -0.19395227 -396.80319 0 55200 -396.80319 -396.80319 0.94821242 0.98717854 1.8517161 0.0057426368 -396.80319 0 55300 -396.80319 -396.80319 0.53776312 0.42188412 1.144195 0.047210211 -396.80319 0 55400 -396.80319 -396.80319 0.049690562 0.079780172 0.06274544 0.0065460756 -396.80319 0 55500 -396.80319 -396.80319 6.7987672e-06 -3.0807527e-05 8.5818572e-06 4.2621972e-05 -396.80319 0 55600 -396.80319 -396.80319 4.4021039e-05 1.2081387e-05 6.1342484e-05 5.8639245e-05 -396.80319 0 55700 -396.80319 -396.80319 9.6791234e-09 -2.5034891e-07 3.0698269e-07 -2.7596415e-08 -396.80319 0 55800 -396.80319 -396.80319 3.5487141e-09 -2.0698125e-09 4.6543794e-09 8.0615755e-09 -396.80319 0 55819 -396.80319 -396.80319 -9.4582787e-10 1.4334634e-10 2.4128492e-09 -5.3936792e-09 -396.80319 0 Loop time of 1.34041 on 1 procs for 829 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 = -396.803160762 -396.80319328 -396.80319328 Force two-norm initial, final = 0.110156 6.53666e-12 Force max component initial, final = 0.0784327 4.70619e-12 Final line search alpha, max atom move = 1 4.70619e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2053 | 1.2053 | 1.2053 | 0.0 | 89.92 Neigh | 0.0093343 | 0.0093343 | 0.0093343 | 0.0 | 0.70 Comm | 0.036301 | 0.036301 | 0.036301 | 0.0 | 2.71 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.07 Other | | 0.08838 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 55819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55819 -396.8127 -396.8127 -55.991849 1.0292765 -91.647827 -77.356997 -396.8127 0 55900 -396.81273 -396.81273 3.3125934 5.6631738 4.3651503 -0.090543788 -396.81273 0 56000 -396.81273 -396.81273 0.38400121 1.9263447 -0.58957767 -0.18476334 -396.81273 0 56100 -396.81273 -396.81273 0.90468073 1.7029559 0.25827604 0.75281028 -396.81273 0 56200 -396.81273 -396.81273 0.044559868 0.20611117 -0.17204329 0.099611727 -396.81273 0 56300 -396.81273 -396.81273 0.0066811556 -0.0048621813 0.017119004 0.0077866439 -396.81273 0 56400 -396.81273 -396.81273 0.0090276109 0.01757277 -0.01480281 0.024312873 -396.81273 0 56500 -396.81273 -396.81273 0.00046809699 0.00010413932 0.00033088357 0.0009692681 -396.81273 0 56600 -396.81273 -396.81273 5.3602673e-08 -1.3128318e-07 -1.8737864e-06 2.1658776e-06 -396.81273 0 56700 -396.81273 -396.81273 8.2082135e-09 8.3839332e-09 7.5705971e-09 8.6701102e-09 -396.81273 0 56770 -396.81273 -396.81273 -6.8068872e-09 -5.8018343e-09 2.7330244e-09 -1.7351852e-08 -396.81273 0 Loop time of 1.62093 on 1 procs for 951 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 = -396.812704431 -396.812729487 -396.812729487 Force two-norm initial, final = 0.105762 1.63928e-11 Force max component initial, final = 0.0799637 1.51394e-11 Final line search alpha, max atom move = 1 1.51394e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3482 | 1.3482 | 1.3482 | 0.0 | 83.17 Neigh | 0.011087 | 0.011087 | 0.011087 | 0.0 | 0.68 Comm | 0.028048 | 0.028048 | 0.028048 | 0.0 | 1.73 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.06 Other | | 0.2324 | | | 14.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 56770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56770 -396.82215 -396.82215 -51.228823 7.6153542 -93.126042 -68.175781 -396.82215 0 56800 -396.82216 -396.82216 0.70112637 6.8010228 4.5465545 -9.2441982 -396.82216 0 56900 -396.82216 -396.82216 -2.1911149 -2.8115481 -1.0405015 -2.7212953 -396.82216 0 57000 -396.82217 -396.82217 -0.22759623 0.37910586 -0.36476817 -0.69712638 -396.82217 0 57100 -396.82217 -396.82217 -0.052053774 0.54569422 -0.32851273 -0.37334281 -396.82217 0 57182 -396.82217 -396.82217 -0.041685808 -0.078222688 -0.032356239 -0.014478498 -396.82217 0 Loop time of 0.807194 on 1 procs for 412 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 = -396.822146551 -396.822165141 -396.822165141 Force two-norm initial, final = 0.101732 8.71151e-05 Force max component initial, final = 0.08125 6.82428e-05 Final line search alpha, max atom move = 1 6.82428e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65976 | 0.65976 | 0.65976 | 0.0 | 81.74 Neigh | 0.02814 | 0.02814 | 0.02814 | 0.0 | 3.49 Comm | 0.051982 | 0.051982 | 0.051982 | 0.0 | 6.44 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.05 Other | | 0.06683 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 57182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57182 -396.8314 -396.8314 -46.456812 14.219944 -94.357616 -59.232765 -396.8314 0 57200 -396.83141 -396.83141 -18.239052 -17.00601 -20.44283 -17.268316 -396.83141 0 57300 -396.83141 -396.83141 0.35524779 0.48037027 0.5179429 0.067430194 -396.83141 0 57400 -396.83141 -396.83141 0.002011696 0.0028608631 0.0014601177 0.0017141073 -396.83141 0 57500 -396.83141 -396.83141 0.0007443921 0.00040064064 0.0010962926 0.0007362431 -396.83141 0 57600 -396.83141 -396.83141 9.3212705e-08 4.2815967e-08 1.1114722e-07 1.2567493e-07 -396.83141 0 57672 -396.83141 -396.83141 2.2666018e-09 2.214298e-09 8.3933283e-10 3.7461745e-09 -396.83141 0 Loop time of 1.01765 on 1 procs for 490 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.831400341 -396.831413904 -396.831413904 Force two-norm initial, final = 0.0985436 5.03653e-12 Force max component initial, final = 0.0823215 3.26827e-12 Final line search alpha, max atom move = 1 3.26827e-12 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88254 | 0.88254 | 0.88254 | 0.0 | 86.72 Neigh | 0.002552 | 0.002552 | 0.002552 | 0.0 | 0.25 Comm | 0.042139 | 0.042139 | 0.042139 | 0.0 | 4.14 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.05 Other | | 0.08976 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 57672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57672 -396.84039 -396.84039 -41.768057 20.783428 -95.250803 -50.836795 -396.84039 0 57700 -396.84039 -396.84039 0.95950279 5.9355313 -0.32182453 -2.7351984 -396.84039 0 57800 -396.8404 -396.8404 0.096351775 0.039735368 0.18552203 0.06379793 -396.8404 0 57900 -396.8404 -396.8404 0.011560341 0.019214061 0.0038061936 0.011660768 -396.8404 0 58000 -396.8404 -396.8404 0.00038434854 0.00033180696 3.2353376e-05 0.0007888853 -396.8404 0 58100 -396.8404 -396.8404 -3.4437323e-07 -3.7708519e-07 -3.6848198e-07 -2.8755251e-07 -396.8404 0 58200 -396.8404 -396.8404 6.4962636e-10 1.2937571e-09 3.2214177e-10 3.3298018e-10 -396.8404 0 58300 -396.8404 -396.8404 -9.5432653e-10 -5.4505084e-09 4.2623713e-09 -1.6748425e-09 -396.8404 0 58301 -396.8404 -396.8404 2.6238096e-09 1.8591163e-09 3.1145607e-09 2.8977516e-09 -396.8404 0 Loop time of 1.36356 on 1 procs for 629 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 = -396.840386318 -396.840396305 -396.840396305 Force two-norm initial, final = 0.0962796 4.42245e-12 Force max component initial, final = 0.083098 2.71724e-12 Final line search alpha, max atom move = 1 2.71724e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2292 | 1.2292 | 1.2292 | 0.0 | 90.14 Neigh | 0.02189 | 0.02189 | 0.02189 | 0.0 | 1.61 Comm | 0.048122 | 0.048122 | 0.048122 | 0.0 | 3.53 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.05 Other | | 0.06349 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 58301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58301 -396.84903 -396.84903 -37.403068 26.917195 -95.911387 -43.215011 -396.84903 0 58400 -396.84904 -396.84904 0.24267276 1.1630269 -0.40650858 -0.028500004 -396.84904 0 58487 -396.84904 -396.84904 -0.063839099 -0.051731938 -0.068373581 -0.071411777 -396.84904 0 Loop time of 0.365766 on 1 procs for 186 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.849033549 -396.84904114 -396.84904114 Force two-norm initial, final = 0.0949467 0.000121456 Force max component initial, final = 0.0836718 6.22977e-05 Final line search alpha, max atom move = 1 6.22977e-05 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32647 | 0.32647 | 0.32647 | 0.0 | 89.26 Neigh | 0.0025389 | 0.0025389 | 0.0025389 | 0.0 | 0.69 Comm | 0.0051351 | 0.0051351 | 0.0051351 | 0.0 | 1.40 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.05 Other | | 0.03141 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 58487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58487 -396.85728 -396.85728 -33.442343 32.571667 -96.385928 -36.512767 -396.85728 0 58500 -396.85728 -396.85728 0.55831285 -0.19935903 0.018572986 1.8557246 -396.85728 0 58600 -396.85729 -396.85729 0.32286513 0.077336199 1.0867604 -0.19550117 -396.85729 0 58700 -396.85729 -396.85729 0.018386205 0.040441529 0.01681304 -0.0020959558 -396.85729 0 58800 -396.85729 -396.85729 0.0092164353 0.01981027 -0.0060270291 0.013866065 -396.85729 0 58900 -396.85729 -396.85729 -0.00071025402 -0.00088079904 -0.0005202786 -0.0007296844 -396.85729 0 59000 -396.85729 -396.85729 -1.1796553e-08 -4.3524701e-08 2.2945938e-08 -1.4810896e-08 -396.85729 0 59036 -396.85729 -396.85729 1.7431758e-10 1.1150103e-09 1.4302685e-09 -2.0223261e-09 -396.85729 0 Loop time of 1.09039 on 1 procs for 549 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.857279695 -396.857285784 -396.857285784 Force two-norm initial, final = 0.0944255 2.88617e-12 Force max component initial, final = 0.0840836 1.76418e-12 Final line search alpha, max atom move = 1 1.76418e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95259 | 0.95259 | 0.95259 | 0.0 | 87.36 Neigh | 0.013553 | 0.013553 | 0.013553 | 0.0 | 1.24 Comm | 0.015304 | 0.015304 | 0.015304 | 0.0 | 1.40 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.05 Other | | 0.1082 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 59036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59036 -396.86507 -396.86507 -29.703073 37.897071 -96.481914 -30.524378 -396.86507 0 59100 -396.86508 -396.86508 -0.47470897 -0.47107632 -0.22551287 -0.72753771 -396.86508 0 59200 -396.86508 -396.86508 0.0014205132 -0.0371374 0.017962055 0.023436884 -396.86508 0 59300 -396.86508 -396.86508 4.3918309e-05 4.2523501e-05 4.0192371e-05 4.9039057e-05 -396.86508 0 59400 -396.86508 -396.86508 2.3738e-09 1.6385738e-06 -1.8071539e-06 1.7570154e-07 -396.86508 0 59500 -396.86508 -396.86508 -3.8095466e-09 -7.7886204e-09 -5.5122785e-09 1.872259e-09 -396.86508 0 59561 -396.86508 -396.86508 -4.0383028e-09 -2.6135385e-09 -4.2475491e-09 -5.2538207e-09 -396.86508 0 Loop time of 1.13702 on 1 procs for 525 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.865070679 -396.865075933 -396.865075933 Force two-norm initial, final = 0.0943432 6.71455e-12 Force max component initial, final = 0.0841654 4.58307e-12 Final line search alpha, max atom move = 1 4.58307e-12 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0197 | 1.0197 | 1.0197 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029846 | 0.029846 | 0.029846 | 0.0 | 2.62 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.05 Other | | 0.08668 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59561 -396.87236 -396.87236 -26.354441 42.773788 -96.418205 -25.418905 -396.87236 0 59600 -396.87237 -396.87237 0.39097902 0.34459264 0.41943834 0.40890606 -396.87237 0 59700 -396.87237 -396.87237 -0.011738735 0.16912304 -0.10837821 -0.095961031 -396.87237 0 59800 -396.87237 -396.87237 -0.02067299 -0.026391244 -0.027325264 -0.0083024609 -396.87237 0 59898 -396.87237 -396.87237 -0.027143624 -0.01781581 -0.021191895 -0.042423168 -396.87237 0 Loop time of 0.58165 on 1 procs for 337 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 = -396.872360291 -396.872365111 -396.872365111 Force two-norm initial, final = 0.0947023 4.4603e-05 Force max component initial, final = 0.0841081 3.70063e-05 Final line search alpha, max atom move = 1 3.70063e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52185 | 0.52185 | 0.52185 | 0.0 | 89.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011065 | 0.011065 | 0.011065 | 0.0 | 1.90 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.07 Other | | 0.04826 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59898 -396.87911 -396.87911 -23.325433 47.287389 -96.162461 -21.101227 -396.87911 0 59900 -396.87911 -396.87911 -4.4226256 -2.4111491 -6.0886839 -4.7680437 -396.87911 0 60000 -396.87911 -396.87911 0.11186305 -0.02326232 0.52421751 -0.16536606 -396.87911 0 60100 -396.87911 -396.87911 0.091093993 0.11546358 0.05378269 0.10403571 -396.87911 0 60200 -396.87911 -396.87911 0.032000366 -0.0040661046 0.049902075 0.050165127 -396.87911 0 60300 -396.87911 -396.87911 -6.6035627e-06 2.9748833e-05 4.5037305e-05 -9.4596826e-05 -396.87911 0 60400 -396.87911 -396.87911 -8.203797e-08 -2.5479613e-07 -9.7705026e-07 9.8573248e-07 -396.87911 0 60500 -396.87911 -396.87911 -1.2709183e-08 -2.5965528e-08 -7.2244229e-09 -4.9375983e-09 -396.87911 0 60517 -396.87911 -396.87911 2.3523075e-08 1.8238667e-08 3.1396169e-08 2.093439e-08 -396.87911 0 Loop time of 1.02598 on 1 procs for 619 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.879109382 -396.879114023 -396.879114023 Force two-norm initial, final = 0.0953184 4.03028e-11 Force max component initial, final = 0.0838835 2.73885e-11 Final line search alpha, max atom move = 1 2.73885e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94469 | 0.94469 | 0.94469 | 0.0 | 92.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018695 | 0.018695 | 0.018695 | 0.0 | 1.82 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.07 Other | | 0.06176 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60517 -396.88529 -396.88529 -20.491598 51.55247 -95.666757 -17.360507 -396.88529 0 60600 -396.88529 -396.88529 -0.14512859 -0.13640855 -0.13969401 -0.15928322 -396.88529 0 60700 -396.88529 -396.88529 -0.045708553 -0.02673365 -0.068617294 -0.041774716 -396.88529 0 60800 -396.88529 -396.88529 0.0014193523 0.0024219266 0.0014718533 0.00036427695 -396.88529 0 60900 -396.88529 -396.88529 -2.673261e-06 -8.7581121e-05 0.00010004721 -2.048587e-05 -396.88529 0 61000 -396.88529 -396.88529 1.3257265e-08 2.5860637e-08 6.3949744e-08 -5.0038587e-08 -396.88529 0 61100 -396.88529 -396.88529 2.680691e-09 6.1873954e-08 -1.4341305e-07 8.9581169e-08 -396.88529 0 61145 -396.88529 -396.88529 1.2410064e-08 2.1863113e-08 1.7923696e-08 -2.5566169e-09 -396.88529 0 Loop time of 1.11258 on 1 procs for 628 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.885285261 -396.885289858 -396.885289858 Force two-norm initial, final = 0.0960412 2.48691e-11 Force max component initial, final = 0.0834498 1.90699e-11 Final line search alpha, max atom move = 1 1.90699e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94917 | 0.94917 | 0.94917 | 0.0 | 85.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033009 | 0.033009 | 0.033009 | 0.0 | 2.97 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.06 Other | | 0.1296 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61145 -396.89086 -396.89086 -17.88843 55.577905 -95.01078 -14.232415 -396.89086 0 61200 -396.89087 -396.89087 0.13250324 0.018157932 0.17064828 0.20870352 -396.89087 0 61300 -396.89087 -396.89087 0.0091568807 0.033090551 -0.00032417715 -0.0052957314 -396.89087 0 61400 -396.89087 -396.89087 0.010866518 0.012577099 0.0025611197 0.017461336 -396.89087 0 61500 -396.89087 -396.89087 -1.9716627e-05 -1.9348204e-05 -1.9100004e-05 -2.0701674e-05 -396.89087 0 61582 -396.89087 -396.89087 2.602801e-08 -3.419869e-07 1.1270192e-07 3.0736901e-07 -396.89087 0 Loop time of 0.416381 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.890860961 -396.89086558 -396.89086558 Force two-norm initial, final = 0.0968574 4.14394e-10 Force max component initial, final = 0.0828764 2.9829e-10 Final line search alpha, max atom move = 1 2.9829e-10 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3674 | 0.3674 | 0.3674 | 0.0 | 88.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011467 | 0.011467 | 0.011467 | 0.0 | 2.75 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.10 Other | | 0.03703 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61582 -396.89581 -396.89581 -15.454574 59.422314 -94.18974 -11.596296 -396.89581 0 61600 -396.89582 -396.89582 -0.25664653 -1.976292 0.63771173 0.56864072 -396.89582 0 61700 -396.89582 -396.89582 -0.0023067959 0.0014557397 0.0002524838 -0.0086286111 -396.89582 0 61800 -396.89582 -396.89582 -0.00011805037 -0.00017026043 0.00030956161 -0.0004934523 -396.89582 0 61865 -396.89582 -396.89582 5.5567616e-05 0.00040515995 -0.00014651526 -9.1941843e-05 -396.89582 0 Loop time of 0.459124 on 1 procs for 283 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.895814547 -396.895819209 -396.895819209 Force two-norm initial, final = 0.0977099 4.02694e-07 Force max component initial, final = 0.0821592 3.53387e-07 Final line search alpha, max atom move = 1 3.53387e-07 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38082 | 0.38082 | 0.38082 | 0.0 | 82.95 Neigh | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.24 Comm | 0.023979 | 0.023979 | 0.023979 | 0.0 | 5.22 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.06 Other | | 0.0529 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61865 -396.90013 -396.90013 -13.162463 63.113025 -93.220351 -9.3800635 -396.90013 0 61900 -396.90013 -396.90013 0.05658209 -0.086200322 0.14098085 0.11496574 -396.90013 0 62000 -396.90013 -396.90013 0.016527435 0.015336552 0.018143629 0.016102124 -396.90013 0 62100 -396.90013 -396.90013 0.032489905 0.043151091 0.032597235 0.021721388 -396.90013 0 62200 -396.90013 -396.90013 0.0006817829 0.00079692051 0.00085130138 0.0003971268 -396.90013 0 62300 -396.90013 -396.90013 -4.0452187e-07 -5.5719503e-07 -2.4030932e-07 -4.1606126e-07 -396.90013 0 62400 -396.90013 -396.90013 -2.3662314e-09 -1.1276739e-09 -1.5740746e-09 -4.3969458e-09 -396.90013 0 62500 -396.90013 -396.90013 1.875321e-09 1.7112415e-09 9.0938098e-10 3.0053406e-09 -396.90013 0 62501 -396.90013 -396.90013 -1.0193047e-09 -1.8341762e-09 -1.2525766e-09 2.8838751e-11 -396.90013 0 Loop time of 1.30867 on 1 procs for 636 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.900128354 -396.90013306 -396.90013306 Force two-norm initial, final = 0.0985738 2.65502e-12 Force max component initial, final = 0.0813127 1.59978e-12 Final line search alpha, max atom move = 1 1.59978e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1381 | 1.1381 | 1.1381 | 0.0 | 86.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018487 | 0.018487 | 0.018487 | 0.0 | 1.41 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.06 Other | | 0.1512 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62501 -396.90379 -396.90379 -10.978624 66.681585 -92.118782 -7.4986736 -396.90379 0 62600 -396.90379 -396.90379 -0.0052868574 -0.017363567 -0.0021984554 0.0037014499 -396.90379 0 62700 -396.90379 -396.90379 -1.591674e-05 5.7358976e-06 -3.8917317e-06 -4.9594387e-05 -396.90379 0 62800 -396.90379 -396.90379 -2.6669103e-07 -4.6725782e-07 -6.2612068e-07 2.933054e-07 -396.90379 0 62900 -396.90379 -396.90379 -1.592024e-08 3.9250714e-09 -3.8939927e-08 -1.2745863e-08 -396.90379 0 62906 -396.90379 -396.90379 2.1323891e-09 -4.5276332e-09 5.9759761e-09 4.9488243e-09 -396.90379 0 Loop time of 0.79917 on 1 procs for 405 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.903788285 -396.903793027 -396.903793027 Force two-norm initial, final = 0.0994404 1.02265e-11 Force max component initial, final = 0.0803511 5.21288e-12 Final line search alpha, max atom move = 1 5.21288e-12 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71988 | 0.71988 | 0.71988 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030844 | 0.030844 | 0.030844 | 0.0 | 3.86 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.05 Other | | 0.04793 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62906 -396.90678 -396.90678 -8.8727616 70.152846 -90.901862 -5.8692693 -396.90678 0 63000 -396.90679 -396.90679 -0.022330981 -0.044807412 0.030632974 -0.052818504 -396.90679 0 63100 -396.90679 -396.90679 0.00015985005 -0.0018719047 0.0026200866 -0.0002686317 -396.90679 0 63200 -396.90679 -396.90679 0.00098865213 0.00039071709 0.0016020286 0.0009732107 -396.90679 0 63300 -396.90679 -396.90679 2.2008804e-08 7.635604e-07 -6.5410955e-07 -4.3424436e-08 -396.90679 0 63400 -396.90679 -396.90679 1.9808443e-08 8.4652018e-09 4.8917577e-08 2.042551e-09 -396.90679 0 63440 -396.90679 -396.90679 6.2964389e-10 4.9954582e-10 9.3100012e-11 1.2962858e-09 -396.90679 0 Loop time of 1.076 on 1 procs for 534 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.906783146 -396.906787921 -396.906787921 Force two-norm initial, final = 0.100311 2.18603e-12 Force max component initial, final = 0.0792891 1.13068e-12 Final line search alpha, max atom move = 1 1.13068e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99607 | 0.99607 | 0.99607 | 0.0 | 92.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014888 | 0.014888 | 0.014888 | 0.0 | 1.38 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.05 Other | | 0.06441 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63440 -396.9091 -396.9091 -6.819412 73.540466 -89.585863 -4.4128385 -396.9091 0 63500 -396.90911 -396.90911 -0.67310294 -0.56789094 -1.2102776 -0.24114027 -396.90911 0 63600 -396.90911 -396.90911 -0.0027878361 0.0056018041 -0.022359731 0.008394419 -396.90911 0 63645 -396.90911 -396.90911 -0.029122498 0.014286841 -0.067176808 -0.034477529 -396.90911 0 Loop time of 0.402598 on 1 procs for 205 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.909104029 -396.909108838 -396.909108838 Force two-norm initial, final = 0.101188 6.75471e-05 Force max component initial, final = 0.0781407 5.85981e-05 Final line search alpha, max atom move = 1 5.85981e-05 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35036 | 0.35036 | 0.35036 | 0.0 | 87.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056787 | 0.0056787 | 0.0056787 | 0.0 | 1.41 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.05 Other | | 0.04629 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63645 -396.91074 -396.91074 -4.8257805 76.864822 -88.25366 -3.0885038 -396.91074 0 63700 -396.91075 -396.91075 0.31903973 0.13703528 0.44918091 0.370903 -396.91075 0 63800 -396.91075 -396.91075 -0.013685358 -0.011112094 -0.14167702 0.11173304 -396.91075 0 63900 -396.91075 -396.91075 -0.0011915696 -0.00040799617 -0.0010360353 -0.0021306774 -396.91075 0 64000 -396.91075 -396.91075 9.6108737e-05 9.2725429e-05 9.7716987e-05 9.7883794e-05 -396.91075 0 64100 -396.91075 -396.91075 -5.2748668e-08 -7.6915642e-08 1.1269031e-07 -1.9402067e-07 -396.91075 0 64184 -396.91075 -396.91075 4.1700488e-09 -2.220835e-08 -2.0407289e-08 5.5125786e-08 -396.91075 0 Loop time of 1.04244 on 1 procs for 539 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.910743709 -396.910748563 -396.910748563 Force two-norm initial, final = 0.102129 5.6253e-11 Force max component initial, final = 0.0769783 4.80827e-11 Final line search alpha, max atom move = 1 4.80827e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90732 | 0.90732 | 0.90732 | 0.0 | 87.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027927 | 0.027927 | 0.027927 | 0.0 | 2.68 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.06 Other | | 0.1065 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64184 -396.9117 -396.9117 -2.7876144 80.079786 -86.719039 -1.7235898 -396.9117 0 64200 -396.9117 -396.9117 -0.24907363 -0.50148041 0.023499272 -0.26923976 -396.9117 0 64300 -396.9117 -396.9117 0.013891473 0.0073582911 0.018288015 0.016028112 -396.9117 0 64400 -396.9117 -396.9117 -0.00012505831 0.0012218794 -0.0016995105 0.00010245613 -396.9117 0 64500 -396.9117 -396.9117 -4.5007489e-05 -9.3227053e-06 -0.00011322123 -1.2478529e-05 -396.9117 0 64600 -396.9117 -396.9117 -2.9841977e-08 -9.4455127e-08 -5.2992871e-08 5.7922066e-08 -396.9117 0 64642 -396.9117 -396.9117 3.0381625e-09 3.4420223e-09 2.9125774e-09 2.7598877e-09 -396.9117 0 Loop time of 0.578766 on 1 procs for 458 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 = -396.911696098 -396.911701006 -396.911701006 Force two-norm initial, final = 0.102975 6.62799e-12 Force max component initial, final = 0.0756395 3.00206e-12 Final line search alpha, max atom move = 1 3.00206e-12 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5197 | 0.5197 | 0.5197 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0136 | 0.0136 | 0.0136 | 0.0 | 2.35 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.08 Other | | 0.04487 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64642 -396.91196 -396.91196 -0.78062147 83.215065 -85.198369 -0.35856054 -396.91196 0 64700 -396.91196 -396.91196 0.067078349 -0.0012444439 0.040627199 0.16185229 -396.91196 0 64800 -396.91196 -396.91196 -0.016105162 -0.012447498 -0.012142445 -0.023725541 -396.91196 0 64900 -396.91196 -396.91196 -1.6538047e-05 7.0417099e-05 -0.00012413277 4.1015309e-06 -396.91196 0 65000 -396.91196 -396.91196 -2.4133863e-07 2.5017892e-06 -3.3540467e-06 1.2824163e-07 -396.91196 0 65100 -396.91196 -396.91196 5.2893642e-09 6.1076342e-09 2.6306707e-09 7.1297878e-09 -396.91196 0 65167 -396.91196 -396.91196 4.7943629e-09 4.5392696e-09 5.39083e-09 4.4529891e-09 -396.91196 0 Loop time of 0.937229 on 1 procs for 525 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.911955708 -396.91196069 -396.91196069 Force two-norm initial, final = 0.103884 7.81935e-12 Force max component initial, final = 0.074313 4.70238e-12 Final line search alpha, max atom move = 1 4.70238e-12 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78397 | 0.78397 | 0.78397 | 0.0 | 83.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053292 | 0.053292 | 0.053292 | 0.0 | 5.69 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.07 Other | | 0.09919 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65167 -396.91163 -396.91163 1.0133639 -75.187783 77.814271 0.41360292 -396.91163 0 65200 -396.91163 -396.91163 0.0069432938 -0.033287067 0.060678098 -0.0065611498 -396.91163 0 65300 -396.91163 -396.91163 0.001794907 0.0023011281 0.0019347725 0.0011488205 -396.91163 0 65400 -396.91163 -396.91163 2.7199087e-06 3.2196458e-06 1.1494123e-06 3.7906681e-06 -396.91163 0 65500 -396.91163 -396.91163 1.027124e-08 -1.6406185e-07 9.0308967e-08 1.045666e-07 -396.91163 0 65557 -396.91163 -396.91163 6.4257086e-10 9.3967319e-09 5.9907715e-09 -1.3459791e-08 -396.91163 0 Loop time of 0.500895 on 1 procs for 390 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.911625287 -396.911629416 -396.911629416 Force two-norm initial, final = 0.0943858 3.75268e-11 Force max component initial, final = 0.0678723 1.17401e-11 Final line search alpha, max atom move = 1 1.17401e-11 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44576 | 0.44576 | 0.44576 | 0.0 | 88.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012669 | 0.012669 | 0.012669 | 0.0 | 2.53 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.08 Other | | 0.04196 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65557 -396.91063 -396.91063 3.160067 -71.654001 79.462256 1.6719459 -396.91063 0 65600 -396.91063 -396.91063 -0.0044594534 -0.013135792 0.033790648 -0.034033217 -396.91063 0 65700 -396.91063 -396.91063 -0.0025896467 0.0093432277 0.0015305018 -0.01864267 -396.91063 0 65800 -396.91063 -396.91063 -1.3730542e-05 -1.536628e-05 -9.1444177e-07 -2.4910905e-05 -396.91063 0 65900 -396.91063 -396.91063 -8.4639506e-09 1.6395431e-07 1.4926207e-07 -3.3860823e-07 -396.91063 0 66000 -396.91063 -396.91063 -3.8216677e-08 -5.6007613e-08 -2.0266047e-08 -3.8376371e-08 -396.91063 0 66007 -396.91063 -396.91063 1.4921837e-08 -5.5566796e-08 6.2424357e-09 9.4089871e-08 -396.91063 0 Loop time of 0.914947 on 1 procs for 450 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.9106292 -396.910633248 -396.910633248 Force two-norm initial, final = 0.0933466 9.7003e-11 Force max component initial, final = 0.0693097 8.20686e-11 Final line search alpha, max atom move = 1 8.20686e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80882 | 0.80882 | 0.80882 | 0.0 | 88.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030017 | 0.030017 | 0.030017 | 0.0 | 3.28 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.06 Other | | 0.07547 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66007 -396.90897 -396.90897 5.2872523 -68.069152 81.063988 2.8669207 -396.90897 0 66100 -396.90898 -396.90898 0.032890585 -0.033632966 -0.0034895413 0.13579426 -396.90898 0 66200 -396.90898 -396.90898 5.5911743e-05 0.00023040036 3.8551688e-05 -0.00010121682 -396.90898 0 66300 -396.90898 -396.90898 1.5062519e-06 -4.1768472e-08 3.321589e-06 1.2389351e-06 -396.90898 0 66400 -396.90898 -396.90898 2.0483855e-07 2.8316031e-07 6.564155e-08 2.6571377e-07 -396.90898 0 66500 -396.90898 -396.90898 -1.2878675e-08 1.0989986e-08 -2.8414265e-08 -2.1211748e-08 -396.90898 0 66546 -396.90898 -396.90898 6.3469529e-09 9.4355635e-09 2.8387826e-09 6.7665126e-09 -396.90898 0 Loop time of 1.1994 on 1 procs for 539 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.90897212 -396.908976109 -396.908976109 Force two-norm initial, final = 0.0923753 1.23638e-11 Force max component initial, final = 0.070707 8.23054e-12 Final line search alpha, max atom move = 1 8.23054e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0324 | 1.0324 | 1.0324 | 0.0 | 86.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016036 | 0.016036 | 0.016036 | 0.0 | 1.34 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.05 Other | | 0.1502 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66546 -396.90666 -396.90666 7.4083704 -64.45007 82.604589 4.070593 -396.90666 0 66600 -396.90666 -396.90666 -0.017489434 -0.012182587 -0.0024225453 -0.037863171 -396.90666 0 66700 -396.90666 -396.90666 0.0008007227 0.003116229 -0.010101921 0.0093878601 -396.90666 0 66800 -396.90666 -396.90666 4.5426352e-06 8.7035032e-06 4.2144997e-05 -3.7220595e-05 -396.90666 0 66900 -396.90666 -396.90666 -9.5831922e-08 -1.7995456e-07 -3.5236909e-08 -7.2304297e-08 -396.90666 0 67000 -396.90666 -396.90666 1.0481854e-09 2.2915715e-10 -1.2111645e-09 4.1265634e-09 -396.90666 0 67052 -396.90666 -396.90666 -6.5823121e-10 4.2703835e-10 -1.4346559e-09 -9.6707611e-10 -396.90666 0 Loop time of 0.945777 on 1 procs for 506 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.906658221 -396.906662169 -396.906662169 Force two-norm initial, final = 0.0914757 2.6184e-12 Force max component initial, final = 0.072051 1.25129e-12 Final line search alpha, max atom move = 1 1.25129e-12 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83769 | 0.83769 | 0.83769 | 0.0 | 88.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040686 | 0.040686 | 0.040686 | 0.0 | 4.30 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.06 Other | | 0.06673 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67052 -396.90369 -396.90369 9.5421953 -60.803384 84.068554 5.3614159 -396.90369 0 67100 -396.9037 -396.9037 0.0066425772 -0.0089349075 0.010954411 0.017908228 -396.9037 0 67200 -396.9037 -396.9037 0.00019528605 -0.00054411939 -0.00020593212 0.0013359097 -396.9037 0 67279 -396.9037 -396.9037 -0.00056420499 -0.00064414566 -0.00037030013 -0.00067816919 -396.9037 0 Loop time of 0.216185 on 1 procs for 227 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.903692462 -396.903696381 -396.903696381 Force two-norm initial, final = 0.090646 8.91379e-07 Force max component initial, final = 0.0733283 5.91533e-07 Final line search alpha, max atom move = 1 5.91533e-07 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19064 | 0.19064 | 0.19064 | 0.0 | 88.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060639 | 0.0060639 | 0.0060639 | 0.0 | 2.80 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.13 Other | | 0.01914 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67279 -396.90008 -396.90008 11.711598 -57.12736 85.439769 6.8223847 -396.90008 0 67300 -396.90009 -396.90009 -0.18718876 0.43168135 -0.64187656 -0.35137108 -396.90009 0 67400 -396.90009 -396.90009 0.013905898 0.013363204 0.00779385 0.020560641 -396.90009 0 67500 -396.90009 -396.90009 -0.00080647299 -0.0013926702 0.00054455488 -0.0015713036 -396.90009 0 67522 -396.90009 -396.90009 0.0008287194 0.0095663901 0.0046752532 -0.011755485 -396.90009 0 Loop time of 0.237472 on 1 procs for 243 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 = -396.900081155 -396.90008505 -396.90008505 Force two-norm initial, final = 0.0898817 1.39385e-05 Force max component initial, final = 0.0745248 1.02538e-05 Final line search alpha, max atom move = 1 1.02538e-05 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20927 | 0.20927 | 0.20927 | 0.0 | 88.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006547 | 0.006547 | 0.006547 | 0.0 | 2.76 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.10 Other | | 0.02136 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67522 -396.89583 -396.89583 13.945727 -53.400488 86.707579 8.5300887 -396.89583 0 67600 -396.89584 -396.89584 0.015391176 -0.13976255 -0.094946355 0.28088243 -396.89584 0 67700 -396.89584 -396.89584 3.150368e-06 -0.00011146472 0.00013080151 -9.8856868e-06 -396.89584 0 67800 -396.89584 -396.89584 3.241563e-08 -1.9986787e-08 5.9060445e-08 5.8173232e-08 -396.89584 0 67900 -396.89584 -396.89584 5.1971821e-09 2.1186387e-09 1.0039805e-08 3.4331028e-09 -396.89584 0 68000 -396.89584 -396.89584 -2.1955128e-09 -2.4907753e-09 -9.9106823e-09 5.8149191e-09 -396.89584 0 68011 -396.89584 -396.89584 6.059392e-10 1.768285e-09 -2.3467125e-09 2.3962451e-09 -396.89584 0 Loop time of 0.599318 on 1 procs for 489 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 = -396.895832579 -396.895836448 -396.895836448 Force two-norm initial, final = 0.0891769 3.73195e-12 Force max component initial, final = 0.0756313 2.09016e-12 Final line search alpha, max atom move = 1 2.09016e-12 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52806 | 0.52806 | 0.52806 | 0.0 | 88.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027283 | 0.027283 | 0.027283 | 0.0 | 4.55 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.08 Other | | 0.0434 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68011 -396.89096 -396.89096 16.270743 -49.634174 87.84026 10.606141 -396.89096 0 68100 -396.89096 -396.89096 -0.51495404 -0.45775997 -0.59793193 -0.48917021 -396.89096 0 68200 -396.89096 -396.89096 0.011875507 0.0011908118 0.025009293 0.0094264163 -396.89096 0 68300 -396.89096 -396.89096 9.2764087e-06 4.6951961e-05 0.00012457907 -0.00014370181 -396.89096 0 68400 -396.89096 -396.89096 -1.1150813e-05 -9.2165523e-06 -7.9567793e-06 -1.6279107e-05 -396.89096 0 68500 -396.89096 -396.89096 -3.9126824e-09 -3.3238602e-09 -1.5662419e-10 -8.2575628e-09 -396.89096 0 68532 -396.89096 -396.89096 6.5258299e-10 9.4312945e-11 7.6046976e-10 1.1029663e-09 -396.89096 0 Loop time of 0.790646 on 1 procs for 521 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 = -396.890957618 -396.890961457 -396.890961457 Force two-norm initial, final = 0.0885366 1.57702e-12 Force max component initial, final = 0.07662 9.6209e-13 Final line search alpha, max atom move = 1 9.6209e-13 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69517 | 0.69517 | 0.69517 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015374 | 0.015374 | 0.015374 | 0.0 | 1.94 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.07 Other | | 0.07942 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68532 -396.88547 -396.88547 18.722637 -45.77188 88.83562 13.104172 -396.88547 0 68600 -396.88547 -396.88547 0.38098446 0.25200432 0.56534137 0.32560769 -396.88547 0 68700 -396.88547 -396.88547 -0.0064052592 -0.058211069 0.097939648 -0.058944357 -396.88547 0 68800 -396.88547 -396.88547 0.10718775 0.090732181 0.10782803 0.12300303 -396.88547 0 68900 -396.88547 -396.88547 -0.0069764537 -0.010222808 -0.0032703481 -0.0074362049 -396.88547 0 69000 -396.88547 -396.88547 -7.0947954e-07 2.2758068e-06 1.990971e-06 -6.3952164e-06 -396.88547 0 69088 -396.88547 -396.88547 9.2756582e-08 3.7575103e-08 -5.6150002e-08 2.9684464e-07 -396.88547 0 Loop time of 0.665419 on 1 procs for 556 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 = -396.88547044 -396.885474253 -396.885474253 Force two-norm initial, final = 0.0879636 2.68849e-10 Force max component initial, final = 0.0774891 2.58934e-10 Final line search alpha, max atom move = 1 2.58934e-10 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58677 | 0.58677 | 0.58677 | 0.0 | 88.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015668 | 0.015668 | 0.015668 | 0.0 | 2.35 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.08 Other | | 0.06232 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69088 -396.87939 -396.87939 21.329768 -41.796747 89.672019 16.114033 -396.87939 0 69100 -396.87939 -396.87939 0.45154817 0.37999281 0.54745175 0.42719995 -396.87939 0 69200 -396.87939 -396.87939 0.00026525734 -0.001996002 -0.0030133481 0.0058051222 -396.87939 0 69300 -396.87939 -396.87939 0.00040839146 0.00085998867 0.00085160894 -0.00048642322 -396.87939 0 69400 -396.87939 -396.87939 -2.0940887e-06 -2.6808164e-06 -1.8712772e-06 -1.7301725e-06 -396.87939 0 69500 -396.87939 -396.87939 2.1085693e-08 4.0625431e-08 1.4170057e-07 -1.1906893e-07 -396.87939 0 Loop time of 0.392087 on 1 procs for 412 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 = -396.879389218 -396.87939303 -396.87939303 Force two-norm initial, final = 0.0874835 1.65866e-10 Force max component initial, final = 0.0782197 1.23598e-10 Final line search alpha, max atom move = 1 1.23598e-10 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34698 | 0.34698 | 0.34698 | 0.0 | 88.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010863 | 0.010863 | 0.010863 | 0.0 | 2.77 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.09 Other | | 0.03378 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69500 -396.87274 -396.87274 24.127353 -37.66894 90.332811 19.718188 -396.87274 0 69600 -396.87274 -396.87274 0.13002713 0.24539249 -0.059952355 0.20464126 -396.87274 0 69689 -396.87274 -396.87274 -0.13311447 -0.17240227 -0.00089585803 -0.22604529 -396.87274 0 Loop time of 0.251253 on 1 procs for 189 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 = -396.872736883 -396.872740761 -396.872740761 Force two-norm initial, final = 0.0871374 0.000263299 Force max component initial, final = 0.0787973 0.000197182 Final line search alpha, max atom move = 1 0.000197182 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21586 | 0.21586 | 0.21586 | 0.0 | 85.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058174 | 0.0058174 | 0.0058174 | 0.0 | 2.32 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.07 Other | | 0.02937 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69689 -396.86554 -396.86554 27.018545 -33.513468 90.800297 23.768804 -396.86554 0 69700 -396.86555 -396.86555 -1.9643146 -1.8392835 -2.3526739 -1.7009864 -396.86555 0 69800 -396.86555 -396.86555 -0.02668569 -0.029877159 0.17845843 -0.22863834 -396.86555 0 69900 -396.86555 -396.86555 0.00056237338 0.0029632333 -0.004376554 0.0031004408 -396.86555 0 70000 -396.86555 -396.86555 0.00036478625 -0.0035694161 0.0031094884 0.0015542865 -396.86555 0 70052 -396.86555 -396.86555 2.4150499e-05 1.1641414e-05 9.0807397e-06 5.1729344e-05 -396.86555 0 Loop time of 0.376951 on 1 procs for 363 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 = -396.86554182 -396.865545958 -396.865545958 Force two-norm initial, final = 0.0869942 9.11569e-07 Force max component initial, final = 0.0792064 1.74544e-07 Final line search alpha, max atom move = 1 1.74544e-07 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3323 | 0.3323 | 0.3323 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010255 | 0.010255 | 0.010255 | 0.0 | 2.72 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.10 Other | | 0.03392 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70052 -396.85784 -396.85784 30.438926 -28.762828 91.060505 29.0191 -396.85784 0 70100 -396.85784 -396.85784 0.37461891 0.48058456 0.28164488 0.3616273 -396.85784 0 70200 -396.85784 -396.85784 0.21335142 0.27681997 0.0059285402 0.35730576 -396.85784 0 70300 -396.85784 -396.85784 0.036359985 -0.050084014 0.12135066 0.037813314 -396.85784 0 70400 -396.85784 -396.85784 0.036261043 0.058474998 0.087151302 -0.036843171 -396.85784 0 70500 -396.85784 -396.85784 0.0010713146 0.00092326039 0.0011734144 0.0011172692 -396.85784 0 70600 -396.85784 -396.85784 3.0417929e-09 3.1990128e-08 1.7709812e-09 -2.463573e-08 -396.85784 0 70684 -396.85784 -396.85784 -5.6024823e-09 -6.0407797e-10 8.4401299e-10 -1.7047382e-08 -396.85784 0 Loop time of 1.17706 on 1 procs for 632 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.857838833 -396.857843402 -396.857843402 Force two-norm initial, final = 0.0871439 1.68728e-11 Force max component initial, final = 0.0794349 1.48712e-11 Final line search alpha, max atom move = 1 1.48712e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0324 | 1.0324 | 1.0324 | 0.0 | 87.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018049 | 0.018049 | 0.018049 | 0.0 | 1.53 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.05 Other | | 0.1258 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70684 -396.84967 -396.84967 34.009784 -23.899755 91.094939 34.834168 -396.84967 0 70700 -396.84967 -396.84967 0.86545472 -0.36766036 0.54906291 2.4149616 -396.84967 0 70800 -396.84967 -396.84967 -0.070083364 -0.71602573 0.19827979 0.30749584 -396.84967 0 70900 -396.84967 -396.84967 0.032410818 -0.1096889 0.16231342 0.044607933 -396.84967 0 71000 -396.84967 -396.84967 0.023810404 0.096099808 0.031877593 -0.056546189 -396.84967 0 71100 -396.84967 -396.84967 4.9417596e-07 0.00019319834 0.00020463892 -0.00039635473 -396.84967 0 71200 -396.84967 -396.84967 2.1245392e-08 2.2768036e-08 9.446253e-10 4.0023516e-08 -396.84967 0 71251 -396.84967 -396.84967 4.6460761e-09 6.637686e-09 3.5118315e-09 3.7887107e-09 -396.84967 0 Loop time of 0.641342 on 1 procs for 567 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 = -396.849669451 -396.849674913 -396.849674913 Force two-norm initial, final = 0.0877246 1.16099e-11 Force max component initial, final = 0.0794666 5.79073e-12 Final line search alpha, max atom move = 1 5.79073e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54001 | 0.54001 | 0.54001 | 0.0 | 84.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03246 | 0.03246 | 0.03246 | 0.0 | 5.06 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.09 Other | | 0.06818 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71251 -396.84108 -396.84108 37.874359 -18.729759 90.889105 41.46373 -396.84108 0 71300 -396.84109 -396.84109 -0.4108738 -2.0287171 -1.4016845 2.1977801 -396.84109 0 71400 -396.84109 -396.84109 -0.24679299 -0.50252211 0.081925134 -0.31978198 -396.84109 0 71500 -396.84109 -396.84109 0.11866604 0.49164854 0.33680862 -0.47245905 -396.84109 0 71600 -396.84109 -396.84109 0.0038239525 -0.20956298 0.068054623 0.15298021 -396.84109 0 71700 -396.84109 -396.84109 3.7952344e-06 -5.4551557e-05 5.2266197e-05 1.3671063e-05 -396.84109 0 71708 -396.84109 -396.84109 1.3156775e-05 -0.00016577885 -0.00023062165 0.00043587083 -396.84109 0 Loop time of 0.586877 on 1 procs for 457 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 = -396.841083036 -396.841090025 -396.841090025 Force two-norm initial, final = 0.0888858 4.54842e-07 Force max component initial, final = 0.0792889 3.80247e-07 Final line search alpha, max atom move = 1 3.80247e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51299 | 0.51299 | 0.51299 | 0.0 | 87.41 Neigh | 0.0039358 | 0.0039358 | 0.0039358 | 0.0 | 0.67 Comm | 0.012666 | 0.012666 | 0.012666 | 0.0 | 2.16 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.08 Other | | 0.05672 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 7 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71708 -396.83214 -396.83214 42.015881 -13.265276 90.428265 48.884655 -396.83214 0 71800 -396.83215 -396.83215 -0.52431276 -0.022155759 -0.063504219 -1.4872783 -396.83215 0 71900 -396.83215 -396.83215 -0.042378445 -0.00076176814 -0.015245222 -0.11112835 -396.83215 0 71982 -396.83215 -396.83215 -0.0045597018 -0.0076036149 -0.0050277904 -0.0010477002 -396.83215 0 Loop time of 0.304581 on 1 procs for 274 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 = -396.83213713 -396.832146531 -396.832146531 Force two-norm initial, final = 0.0907787 1.15456e-05 Force max component initial, final = 0.078889 6.63374e-06 Final line search alpha, max atom move = 1 6.63374e-06 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25644 | 0.25644 | 0.25644 | 0.0 | 84.19 Neigh | 0.017338 | 0.017338 | 0.017338 | 0.0 | 5.69 Comm | 0.0073977 | 0.0073977 | 0.0073977 | 0.0 | 2.43 Output | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.01 Modify | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.09 Other | | 0.0231 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 71982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71982 -396.8229 -396.8229 46.370426 -7.5837665 89.695032 57.000013 -396.8229 0 72000 -396.82291 -396.82291 -1.5167449 -8.8743984 -2.8595963 7.1837599 -396.82291 0 72100 -396.82291 -396.82291 0.088819391 -0.15208443 -0.21318247 0.63172507 -396.82291 0 72200 -396.82291 -396.82291 -0.075920255 -0.12860532 -0.068816049 -0.030339394 -396.82291 0 72300 -396.82291 -396.82291 -0.0020458175 -0.0067144027 0.0021336094 -0.0015566593 -396.82291 0 72400 -396.82291 -396.82291 1.6011112e-07 7.1162937e-08 2.4436278e-07 1.6480764e-07 -396.82291 0 72500 -396.82291 -396.82291 -2.0333132e-10 1.0842024e-09 -2.599971e-09 9.0577462e-10 -396.82291 0 72583 -396.82291 -396.82291 -3.6102048e-09 -2.9799938e-09 -4.6234154e-09 -3.2272051e-09 -396.82291 0 Loop time of 0.76732 on 1 procs for 601 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.822897766 -396.822910736 -396.822910736 Force two-norm initial, final = 0.0935052 5.84863e-12 Force max component initial, final = 0.0782517 4.03352e-12 Final line search alpha, max atom move = 1 4.03352e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69602 | 0.69602 | 0.69602 | 0.0 | 90.71 Neigh | 0.0030692 | 0.0030692 | 0.0030692 | 0.0 | 0.40 Comm | 0.016392 | 0.016392 | 0.016392 | 0.0 | 2.14 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.08 Other | | 0.05111 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 72583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72583 -396.81344 -396.81344 50.841092 -1.80317 88.692442 65.634004 -396.81344 0 72600 -396.81345 -396.81345 5.8181096 1.0188767 8.7687129 7.6667392 -396.81345 0 72700 -396.81346 -396.81346 1.1637553 1.1566617 -0.46111836 2.7957224 -396.81346 0 72800 -396.81346 -396.81346 0.53088238 0.81934805 1.2670564 -0.49375726 -396.81346 0 72900 -396.81346 -396.81346 0.32205032 0.099047368 0.40386638 0.46323722 -396.81346 0 73000 -396.81346 -396.81346 0.012897807 0.0036121098 0.016698212 0.018383101 -396.81346 0 73100 -396.81346 -396.81346 2.9966859e-06 -3.8920484e-06 2.3021311e-05 -1.0139205e-05 -396.81346 0 73200 -396.81346 -396.81346 3.9656858e-08 -3.2145818e-07 -1.4680325e-06 1.9084613e-06 -396.81346 0 73300 -396.81346 -396.81346 5.7923199e-08 2.7199971e-09 8.7528643e-08 8.3520958e-08 -396.81346 0 73328 -396.81346 -396.81346 3.41149e-08 3.0481237e-08 1.2628588e-07 -5.4422419e-08 -396.81346 0 Loop time of 1.191 on 1 procs for 745 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 = -396.813439244 -396.813457126 -396.813457126 Force two-norm initial, final = 0.0970826 1.27225e-10 Force max component initial, final = 0.0773796 1.10178e-10 Final line search alpha, max atom move = 1 1.10178e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0041 | 1.0041 | 1.0041 | 0.0 | 84.30 Neigh | 0.0029428 | 0.0029428 | 0.0029428 | 0.0 | 0.25 Comm | 0.059707 | 0.059707 | 0.059707 | 0.0 | 5.01 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.07 Other | | 0.1233 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 73328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73328 -396.80384 -396.80384 55.21638 3.7909324 87.397141 74.461068 -396.80384 0 73400 -396.80387 -396.80387 0.042860002 0.054042684 -0.2163216 0.29085892 -396.80387 0 73500 -396.80387 -396.80387 0.030700915 -0.1155699 0.20455776 0.0031148821 -396.80387 0 73600 -396.80387 -396.80387 0.0050285207 0.0080176242 0.0047895068 0.0022784312 -396.80387 0 73700 -396.80387 -396.80387 0.00012964324 0.00013205066 0.00012566892 0.00013121013 -396.80387 0 73800 -396.80387 -396.80387 2.1869704e-07 1.8943454e-07 1.8621002e-07 2.8044655e-07 -396.80387 0 73828 -396.80387 -396.80387 -1.078362e-08 -1.1398681e-08 -8.5702882e-09 -1.2381893e-08 -396.80387 0 Loop time of 0.74174 on 1 procs for 500 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.803842793 -396.803866954 -396.803866954 Force two-norm initial, final = 0.10133 1.91348e-11 Force max component initial, final = 0.0762524 1.08031e-11 Final line search alpha, max atom move = 1 1.08031e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64265 | 0.64265 | 0.64265 | 0.0 | 86.64 Neigh | 0.0032942 | 0.0032942 | 0.0032942 | 0.0 | 0.44 Comm | 0.015524 | 0.015524 | 0.015524 | 0.0 | 2.09 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.07 Other | | 0.07959 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73828 -396.79419 -396.79419 59.187048 8.7660896 85.81218 82.982874 -396.79419 0 73900 -396.79422 -396.79422 3.5776999 1.4079235 8.7461675 0.57900855 -396.79422 0 74000 -396.79423 -396.79423 -0.1315628 -0.020792788 0.26413824 -0.63803386 -396.79423 0 74100 -396.79423 -396.79423 0.091958915 0.020893162 0.15052902 0.10445456 -396.79423 0 74200 -396.79423 -396.79423 -0.00057465585 -0.033959232 0.033191221 -0.00095595672 -396.79423 0 74300 -396.79423 -396.79423 -1.3089724e-05 -6.2021166e-07 -1.0431688e-05 -2.8217272e-05 -396.79423 0 74400 -396.79423 -396.79423 9.4950002e-09 6.1147219e-09 1.300865e-08 9.3616285e-09 -396.79423 0 74405 -396.79423 -396.79423 -2.6935412e-08 -1.1517879e-08 -4.2895547e-08 -2.639281e-08 -396.79423 0 Loop time of 0.892504 on 1 procs for 577 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 = -396.794193683 -396.794225071 -396.794225071 Force two-norm initial, final = 0.105842 4.57763e-11 Force max component initial, final = 0.0748727 3.74278e-11 Final line search alpha, max atom move = 1 3.74278e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77443 | 0.77443 | 0.77443 | 0.0 | 86.77 Neigh | 0.008034 | 0.008034 | 0.008034 | 0.0 | 0.90 Comm | 0.018355 | 0.018355 | 0.018355 | 0.0 | 2.06 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.07 Other | | 0.09092 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 74405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74405 -396.78458 -396.78458 62.259127 12.426456 83.940521 90.410404 -396.78458 0 74500 -396.78461 -396.78461 -0.1660557 -2.3037261 0.73463364 1.0709253 -396.78461 0 74600 -396.78461 -396.78461 0.0015890459 0.0012063635 0.00060092084 0.0029598535 -396.78461 0 74700 -396.78461 -396.78461 0.00051300832 0.00046462415 0.00048292838 0.00059147243 -396.78461 0 74800 -396.78461 -396.78461 4.3624985e-09 -1.6357205e-07 6.1330457e-08 1.1532908e-07 -396.78461 0 74900 -396.78461 -396.78461 -2.1457683e-08 -2.8225757e-08 -2.737093e-08 -8.7763623e-09 -396.78461 0 74949 -396.78461 -396.78461 3.0548809e-08 2.5552548e-08 1.6895535e-08 4.9198343e-08 -396.78461 0 Loop time of 0.854813 on 1 procs for 544 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 = -396.784575616 -396.784614081 -396.784614081 Force two-norm initial, final = 0.109873 5.10481e-11 Force max component initial, final = 0.0788885 4.29291e-11 Final line search alpha, max atom move = 1 4.29291e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73517 | 0.73517 | 0.73517 | 0.0 | 86.00 Neigh | 0.004559 | 0.004559 | 0.004559 | 0.0 | 0.53 Comm | 0.032891 | 0.032891 | 0.032891 | 0.0 | 3.85 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.07 Other | | 0.08149 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74949 -396.77506 -396.77506 63.710434 13.765165 81.788178 95.57796 -396.77506 0 75000 -396.7751 -396.7751 -2.0772084 -2.3572047 -0.090049032 -3.7843716 -396.7751 0 75100 -396.7751 -396.7751 -0.86297551 -2.1512748 0.083034923 -0.5206866 -396.7751 0 75200 -396.77511 -396.77511 -0.28947739 0.019043241 0.075461892 -0.96293729 -396.77511 0 75300 -396.77511 -396.77511 -0.045798658 -0.045915367 -0.056622098 -0.034858509 -396.77511 0 75335 -396.77511 -396.77511 0.0045861448 0.0033724638 0.0068548268 0.0035311439 -396.77511 0 Loop time of 0.616283 on 1 procs for 386 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.775061696 -396.775105275 -396.775105275 Force two-norm initial, final = 0.112299 1.22692e-05 Force max component initial, final = 0.0834017 5.98173e-06 Final line search alpha, max atom move = 1 5.98173e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53938 | 0.53938 | 0.53938 | 0.0 | 87.52 Neigh | 0.02483 | 0.02483 | 0.02483 | 0.0 | 4.03 Comm | 0.012251 | 0.012251 | 0.012251 | 0.0 | 1.99 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.07 Other | | 0.03929 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75335 -396.76571 -396.76571 63.485086 12.600214 79.376484 98.478561 -396.76571 0 75400 -396.76575 -396.76575 -3.6860024 -1.6018143 -5.4368341 -4.0193587 -396.76575 0 75500 -396.76575 -396.76575 0.0062232852 0.0031962561 0.031066231 -0.015592631 -396.76575 0 75600 -396.76575 -396.76575 0.005256163 0.0033374847 0.0069411197 0.0054898846 -396.76575 0 75700 -396.76575 -396.76575 -9.1900427e-05 0.00010234845 -0.00022103012 -0.00015701961 -396.76575 0 75800 -396.76575 -396.76575 4.3101599e-08 -1.4609498e-08 1.5009403e-08 1.2890489e-07 -396.76575 0 75825 -396.76575 -396.76575 2.4732947e-10 -1.090142e-09 -2.5581236e-09 4.390254e-09 -396.76575 0 Loop time of 0.696458 on 1 procs for 490 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 = -396.765705543 -396.765752439 -396.765752439 Force two-norm initial, final = 0.112925 1.02941e-11 Force max component initial, final = 0.0859373 3.83119e-12 Final line search alpha, max atom move = 1 3.83119e-12 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60028 | 0.60028 | 0.60028 | 0.0 | 86.19 Neigh | 0.012252 | 0.012252 | 0.012252 | 0.0 | 1.76 Comm | 0.015311 | 0.015311 | 0.015311 | 0.0 | 2.20 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.08 Other | | 0.06798 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 75825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75825 -396.75655 -396.75655 62.013226 9.3944838 76.685974 99.959221 -396.75655 0 75900 -396.7566 -396.7566 -7.4812651 -8.2886905 -11.40646 -2.7486451 -396.7566 0 76000 -396.7566 -396.7566 -0.24352973 1.4700995 -1.472189 -0.72849974 -396.7566 0 76100 -396.7566 -396.7566 -0.023581226 -0.12428015 0.10963584 -0.056099372 -396.7566 0 76200 -396.7566 -396.7566 -0.0096413283 -0.012415544 -0.0079151944 -0.0085932466 -396.7566 0 76300 -396.7566 -396.7566 -2.3332236e-05 -2.3892336e-05 -7.8637636e-06 -3.8240609e-05 -396.7566 0 76343 -396.7566 -396.7566 -8.6769544e-09 4.5208047e-08 4.0935203e-07 -4.8059094e-07 -396.7566 0 Loop time of 0.775868 on 1 procs for 518 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.756548712 -396.75659807 -396.75659807 Force two-norm initial, final = 0.112359 6.39582e-10 Force max component initial, final = 0.087234 4.19413e-10 Final line search alpha, max atom move = 1 4.19413e-10 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67066 | 0.67066 | 0.67066 | 0.0 | 86.44 Neigh | 0.011431 | 0.011431 | 0.011431 | 0.0 | 1.47 Comm | 0.017065 | 0.017065 | 0.017065 | 0.0 | 2.20 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.07 Other | | 0.07605 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 76343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76343 -396.74762 -396.74762 58.815682 3.4224319 73.729513 99.2951 -396.74762 0 76400 -396.74767 -396.74767 -1.7580792 4.6548362 -0.59997343 -9.3291005 -396.74767 0 76498 -396.74767 -396.74767 -0.00089601283 -0.015045767 0.030337519 -0.01797979 -396.74767 0 Loop time of 0.170794 on 1 procs for 155 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 = -396.747621286 -396.747670969 -396.747670969 Force two-norm initial, final = 0.110121 3.62821e-05 Force max component initial, final = 0.0866591 2.64777e-05 Final line search alpha, max atom move = 1 2.64777e-05 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14209 | 0.14209 | 0.14209 | 0.0 | 83.19 Neigh | 0.0085535 | 0.0085535 | 0.0085535 | 0.0 | 5.01 Comm | 0.0051816 | 0.0051816 | 0.0051816 | 0.0 | 3.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.02 Modify | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.10 Other | | 0.01477 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76498 -396.73893 -396.73893 53.636249 -5.5167913 70.599609 95.82593 -396.73893 0 76500 -396.73894 -396.73894 -2.6707944 5.5216043 0.49781354 -14.031801 -396.73894 0 76600 -396.73898 -396.73898 2.5729117 5.6103695 4.2660616 -2.1576961 -396.73898 0 76700 -396.73898 -396.73898 1.9846718 3.9979285 0.1794342 1.7766527 -396.73898 0 76800 -396.73898 -396.73898 0.72017923 0.062025831 1.171618 0.9268939 -396.73898 0 76900 -396.73898 -396.73898 -0.028174778 -0.057346099 -0.0092661865 -0.017912049 -396.73898 0 77000 -396.73898 -396.73898 0.0022813573 0.0016577864 0.0028602691 0.0023260165 -396.73898 0 77100 -396.73898 -396.73898 -2.70213e-07 -4.1427692e-06 8.8492419e-06 -5.5171117e-06 -396.73898 0 77200 -396.73898 -396.73898 -1.210997e-08 1.9380449e-08 -8.6190031e-08 3.0479674e-08 -396.73898 0 77266 -396.73898 -396.73898 -4.5084809e-09 -2.2787566e-09 -2.703399e-10 -1.0976346e-08 -396.73898 0 Loop time of 1.57016 on 1 procs for 768 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 = -396.738932106 -396.738978783 -396.738978783 Force two-norm initial, final = 0.106055 1.6567e-11 Force max component initial, final = 0.0836357 9.58002e-12 Final line search alpha, max atom move = 1 9.58002e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3909 | 1.3909 | 1.3909 | 0.0 | 88.58 Neigh | 0.0073819 | 0.0073819 | 0.0073819 | 0.0 | 0.47 Comm | 0.076591 | 0.076591 | 0.076591 | 0.0 | 4.88 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.05 Other | | 0.09432 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 77266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77266 -396.73047 -396.73047 47.946876 -14.899228 67.372784 91.367071 -396.73047 0 77300 -396.73051 -396.73051 -4.1524339 -12.099635 0.33468442 -0.6923509 -396.73051 0 77400 -396.73052 -396.73052 -0.26018018 -0.57749682 0.0029584551 -0.20600218 -396.73052 0 77500 -396.73052 -396.73052 -0.070054591 -0.298024 -0.13248671 0.22034694 -396.73052 0 77600 -396.73052 -396.73052 0.0094093078 -0.033274009 -0.019174037 0.08067597 -396.73052 0 77700 -396.73052 -396.73052 -4.808993e-05 -0.00019739085 -0.00030291869 0.00035603975 -396.73052 0 77800 -396.73052 -396.73052 -3.8747612e-09 -1.0411697e-07 -1.0046584e-07 1.9295853e-07 -396.73052 0 77884 -396.73052 -396.73052 8.747946e-09 6.5115954e-09 6.590284e-09 1.3141958e-08 -396.73052 0 Loop time of 0.986582 on 1 procs for 618 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 = -396.730472848 -396.730515384 -396.730515384 Force two-norm initial, final = 0.101854 1.48656e-11 Force max component initial, final = 0.0797479 1.14707e-11 Final line search alpha, max atom move = 1 1.14707e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84382 | 0.84382 | 0.84382 | 0.0 | 85.53 Neigh | 0.042194 | 0.042194 | 0.042194 | 0.0 | 4.28 Comm | 0.033871 | 0.033871 | 0.033871 | 0.0 | 3.43 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.06 Other | | 0.06598 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 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 : 77884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77884 -396.72224 -396.72224 42.17499 -24.222556 64.131075 86.616452 -396.72224 0 77900 -396.72227 -396.72227 18.102981 24.012918 -2.0391988 32.335224 -396.72227 0 78000 -396.72227 -396.72227 -1.1260101 -1.726246 -2.2728479 0.62106349 -396.72227 0 78100 -396.72227 -396.72227 0.083998641 0.52170688 -0.6801629 0.41045195 -396.72227 0 78200 -396.72227 -396.72227 0.0059621829 0.055569254 0.0065968759 -0.044279582 -396.72227 0 78271 -396.72227 -396.72227 0.024683128 0.031761541 0.01590218 0.026385664 -396.72227 0 Loop time of 0.768514 on 1 procs for 387 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 = -396.722235394 -396.722273761 -396.722273761 Force two-norm initial, final = 0.0981779 3.89053e-05 Force max component initial, final = 0.0756047 2.77255e-05 Final line search alpha, max atom move = 1 2.77255e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66756 | 0.66756 | 0.66756 | 0.0 | 86.86 Neigh | 0.0062599 | 0.0062599 | 0.0062599 | 0.0 | 0.81 Comm | 0.026912 | 0.026912 | 0.026912 | 0.0 | 3.50 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.05 Other | | 0.06729 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78271 -396.71421 -396.71421 36.294376 -33.581829 60.844929 81.620027 -396.71421 0 78300 -396.71424 -396.71424 1.3352461 14.0412 -3.9563509 -6.0791109 -396.71424 0 78400 -396.71425 -396.71425 -0.21178587 -0.14652886 -0.40958083 -0.079247917 -396.71425 0 78500 -396.71425 -396.71425 0.12867053 0.11322046 0.13952923 0.13326188 -396.71425 0 78600 -396.71425 -396.71425 -0.0043758357 -0.0092015651 0.0036268512 -0.0075527932 -396.71425 0 78700 -396.71425 -396.71425 -1.3420967e-06 2.8936124e-06 2.7276029e-06 -9.6475052e-06 -396.71425 0 78738 -396.71425 -396.71425 -1.6627933e-07 -4.6418207e-07 -2.9253454e-07 2.5787862e-07 -396.71425 0 Loop time of 0.985947 on 1 procs for 467 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.714212591 -396.714246742 -396.714246742 Force two-norm initial, final = 0.0951507 5.80796e-10 Force max component initial, final = 0.0712463 4.05213e-10 Final line search alpha, max atom move = 1 4.05213e-10 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83226 | 0.83226 | 0.83226 | 0.0 | 84.41 Neigh | 0.0071075 | 0.0071075 | 0.0071075 | 0.0 | 0.72 Comm | 0.054928 | 0.054928 | 0.054928 | 0.0 | 5.57 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.05 Other | | 0.09106 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 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 : 78738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78738 -396.7064 -396.7064 30.800028 -41.856704 57.589881 76.666905 -396.7064 0 78800 -396.70643 -396.70643 -2.1189639 -4.4956315 -6.7878328 4.9265727 -396.70643 0 78900 -396.70643 -396.70643 -0.2228083 -0.56408497 0.50277791 -0.60711783 -396.70643 0 79000 -396.70643 -396.70643 0.06627354 0.051257129 -0.058482073 0.20604556 -396.70643 0 79100 -396.70643 -396.70643 -0.425399 -0.50187838 -0.48860404 -0.28571457 -396.70643 0 79200 -396.70643 -396.70643 0.0004715849 0.00059703248 0.00063269792 0.00018502431 -396.70643 0 79300 -396.70643 -396.70643 -1.5337993e-09 1.3355499e-08 -9.7250111e-09 -8.2318857e-09 -396.70643 0 79340 -396.70643 -396.70643 -3.9863109e-09 3.7683181e-10 -1.3544665e-09 -1.0981298e-08 -396.70643 0 Loop time of 1.10273 on 1 procs for 602 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.706398473 -396.706428771 -396.706428771 Force two-norm initial, final = 0.0927274 1.36211e-11 Force max component initial, final = 0.066925 9.5858e-12 Final line search alpha, max atom move = 1 9.5858e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97137 | 0.97137 | 0.97137 | 0.0 | 88.09 Neigh | 0.0064225 | 0.0064225 | 0.0064225 | 0.0 | 0.58 Comm | 0.018925 | 0.018925 | 0.018925 | 0.0 | 1.72 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.06 Other | | 0.1052 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79340 -396.69879 -396.69879 26.15255 -48.114154 54.493286 72.078519 -396.69879 0 79400 -396.69882 -396.69882 0.15836059 0.12212296 0.06191257 0.29104623 -396.69882 0 79500 -396.69882 -396.69882 -0.13164728 -0.073538144 -0.19207604 -0.12932765 -396.69882 0 79600 -396.69882 -396.69882 -0.013874028 -0.016560857 -0.0085636609 -0.016497567 -396.69882 0 79700 -396.69882 -396.69882 -2.0562444e-05 0.00080914262 0.00054262705 -0.001413457 -396.69882 0 79800 -396.69882 -396.69882 -2.6859335e-08 -2.8091368e-08 -2.9556063e-08 -2.2930573e-08 -396.69882 0 79878 -396.69882 -396.69882 -5.3106435e-09 -3.3817119e-09 -9.2404463e-09 -3.3097723e-09 -396.69882 0 Loop time of 0.634013 on 1 procs for 538 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 = -396.698793538 -396.698820512 -396.698820512 Force two-norm initial, final = 0.0906056 1.11496e-11 Force max component initial, final = 0.0629216 8.06656e-12 Final line search alpha, max atom move = 1 8.06656e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56066 | 0.56066 | 0.56066 | 0.0 | 88.43 Neigh | 0.0071359 | 0.0071359 | 0.0071359 | 0.0 | 1.13 Comm | 0.015715 | 0.015715 | 0.015715 | 0.0 | 2.48 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.09 Other | | 0.04986 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79878 -396.6914 -396.6914 22.224827 -52.615156 51.512442 67.777194 -396.6914 0 79900 -396.69143 -396.69143 -25.178163 -19.652225 -42.118333 -13.763931 -396.69143 0 80000 -396.69143 -396.69143 0.027391114 0.33271036 -0.017204523 -0.2333325 -396.69143 0 80100 -396.69143 -396.69143 0.039274191 0.060568804 -0.11301957 0.17027334 -396.69143 0 80200 -396.69143 -396.69143 0.0049562008 -0.026661833 0.01455818 0.026972255 -396.69143 0 80300 -396.69143 -396.69143 -5.0771761e-06 0.0002873746 -0.00028092296 -2.1683165e-05 -396.69143 0 80400 -396.69143 -396.69143 2.8774911e-08 3.3385021e-07 1.4531937e-07 -3.9284485e-07 -396.69143 0 80457 -396.69143 -396.69143 1.0643737e-08 1.7234213e-08 1.2560901e-08 2.1360969e-09 -396.69143 0 Loop time of 0.768097 on 1 procs for 579 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.691404844 -396.69142891 -396.69142891 Force two-norm initial, final = 0.0884718 2.08284e-11 Force max component initial, final = 0.0591683 1.50461e-11 Final line search alpha, max atom move = 1 1.50461e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64319 | 0.64319 | 0.64319 | 0.0 | 83.74 Neigh | 0.025056 | 0.025056 | 0.025056 | 0.0 | 3.26 Comm | 0.030124 | 0.030124 | 0.030124 | 0.0 | 3.92 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.08 Other | | 0.06903 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 80457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80457 -396.68424 -396.68424 18.906519 -55.59337 48.616629 63.696299 -396.68424 0 80500 -396.68426 -396.68426 1.4872584 1.6177015 7.4602229 -4.6161493 -396.68426 0 80600 -396.68427 -396.68427 -0.05367095 -0.030408212 -0.13535176 0.0047471264 -396.68427 0 80700 -396.68427 -396.68427 -0.030231642 -0.0099735148 -0.065158228 -0.015563183 -396.68427 0 80800 -396.68427 -396.68427 -0.00074959807 0.0039759294 -0.0026879295 -0.0035367941 -396.68427 0 80900 -396.68427 -396.68427 5.492678e-07 7.19454e-07 -5.6354849e-08 9.8470426e-07 -396.68427 0 81000 -396.68427 -396.68427 2.1519633e-09 -1.2337175e-08 1.1474933e-08 7.3181321e-09 -396.68427 0 81082 -396.68427 -396.68427 -6.5777419e-10 1.2292459e-10 -1.2937013e-09 -8.0254584e-10 -396.68427 0 Loop time of 0.807757 on 1 procs for 625 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.684244488 -396.68426596 -396.68426596 Force two-norm initial, final = 0.0861311 2.07218e-12 Force max component initial, final = 0.0556071 1.1294e-12 Final line search alpha, max atom move = 1 1.1294e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71948 | 0.71948 | 0.71948 | 0.0 | 89.07 Neigh | 0.005362 | 0.005362 | 0.005362 | 0.0 | 0.66 Comm | 0.019208 | 0.019208 | 0.019208 | 0.0 | 2.38 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.08 Other | | 0.06289 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 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 : 81082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81082 -396.67733 -396.67733 16.10555 -57.251296 45.782591 59.785355 -396.67733 0 81100 -396.67734 -396.67734 -2.5800056 -5.776307 -3.5942093 1.6304996 -396.67734 0 81200 -396.67735 -396.67735 0.67943405 -0.99203124 -0.54801631 3.5783497 -396.67735 0 81300 -396.67735 -396.67735 0.41825939 -0.67256734 1.1386838 0.78866173 -396.67735 0 81400 -396.67735 -396.67735 0.20036024 -0.13078954 0.42273817 0.3091321 -396.67735 0 81500 -396.67735 -396.67735 -0.014432351 -0.010894335 -0.015734538 -0.01666818 -396.67735 0 81593 -396.67735 -396.67735 0.0012356773 0.00048326212 0.0022165564 0.0010072133 -396.67735 0 Loop time of 0.813577 on 1 procs for 511 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 = -396.6773285 -396.677347626 -396.677347626 Force two-norm initial, final = 0.0834741 2.17198e-06 Force max component initial, final = 0.0521939 1.93509e-06 Final line search alpha, max atom move = 1 1.93509e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73977 | 0.73977 | 0.73977 | 0.0 | 90.93 Neigh | 0.002387 | 0.002387 | 0.002387 | 0.0 | 0.29 Comm | 0.016319 | 0.016319 | 0.016319 | 0.0 | 2.01 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.07 Other | | 0.05441 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81593 -396.67068 -396.67068 13.744695 -57.765873 42.994431 56.005526 -396.67068 0 81600 -396.67069 -396.67069 -1.8095495 -7.5082845 -0.91611814 2.9957541 -396.67069 0 81700 -396.67069 -396.67069 0.31627249 -0.99785786 -0.88834369 2.835019 -396.67069 0 81800 -396.67069 -396.67069 0.33206053 0.32213254 1.1772221 -0.50317307 -396.67069 0 81900 -396.67069 -396.67069 -0.37963289 -0.42656887 -0.07702421 -0.63530559 -396.67069 0 82000 -396.67069 -396.67069 -0.012911053 -0.022532778 -0.0081485051 -0.0080518746 -396.67069 0 82100 -396.67069 -396.67069 4.8608492e-05 -0.00029005924 -0.0011896499 0.0016255346 -396.67069 0 82200 -396.67069 -396.67069 4.4303403e-06 -1.5633311e-05 -6.8916972e-05 9.7841304e-05 -396.67069 0 82300 -396.67069 -396.67069 2.3837758e-08 -5.3319351e-07 8.3323032e-07 -2.2852353e-07 -396.67069 0 82400 -396.67069 -396.67069 -1.1507576e-08 -7.4775222e-09 -1.451815e-08 -1.2527056e-08 -396.67069 0 82446 -396.67069 -396.67069 1.6943186e-08 3.0570509e-08 2.8373903e-08 -8.1148549e-09 -396.67069 0 Loop time of 1.45433 on 1 procs for 853 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 = -396.670675924 -396.670692903 -396.670692903 Force two-norm initial, final = 0.0804492 3.73964e-11 Force max component initial, final = 0.0504318 2.66908e-11 Final line search alpha, max atom move = 1 2.66908e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.289 | 1.289 | 1.289 | 0.0 | 88.64 Neigh | 0.0029335 | 0.0029335 | 0.0029335 | 0.0 | 0.20 Comm | 0.042456 | 0.042456 | 0.042456 | 0.0 | 2.92 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.07 Other | | 0.1188 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82446 -396.66431 -396.66431 11.7513 -57.296229 40.230511 52.31962 -396.66431 0 82500 -396.66432 -396.66432 2.7452059 10.993479 3.1561618 -5.9140228 -396.66432 0 82600 -396.66432 -396.66432 0.83498567 0.78294117 0.61726707 1.1047488 -396.66432 0 82700 -396.66432 -396.66432 0.16461563 0.28634681 0.1267771 0.080722988 -396.66432 0 82800 -396.66432 -396.66432 -0.084058781 -0.077290559 -0.088760674 -0.086125112 -396.66432 0 82884 -396.66432 -396.66432 -8.9429856e-05 0.00066153911 0.00035142569 -0.0012812544 -396.66432 0 Loop time of 0.531781 on 1 procs for 438 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.664308001 -396.664322997 -396.664322997 Force two-norm initial, final = 0.0770362 1.30056e-06 Force max component initial, final = 0.0500227 1.11858e-06 Final line search alpha, max atom move = 1 1.11858e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47222 | 0.47222 | 0.47222 | 0.0 | 88.80 Neigh | 0.0018792 | 0.0018792 | 0.0018792 | 0.0 | 0.35 Comm | 0.013386 | 0.013386 | 0.013386 | 0.0 | 2.52 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.09 Other | | 0.04374 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82884 -396.65825 -396.65825 10.068552 -55.980312 37.485618 48.700352 -396.65825 0 82900 -396.65826 -396.65826 -0.6649059 -0.24690214 -1.7144941 -0.033321465 -396.65826 0 83000 -396.65826 -396.65826 -0.047416398 -0.25182955 -0.010689384 0.12026974 -396.65826 0 83100 -396.65826 -396.65826 -0.00032056012 0.00018947958 3.2629759e-05 -0.0011837897 -396.65826 0 83200 -396.65826 -396.65826 -5.3325765e-05 -6.4893503e-05 -4.1324541e-05 -5.3759253e-05 -396.65826 0 83300 -396.65826 -396.65826 -4.9451533e-09 2.1797703e-07 -2.2555295e-07 -7.259541e-09 -396.65826 0 83400 -396.65826 -396.65826 1.0589213e-08 5.1952527e-09 2.4380659e-08 2.191729e-09 -396.65826 0 83442 -396.65826 -396.65826 1.2998166e-09 3.625325e-09 8.0460556e-10 -5.3048079e-10 -396.65826 0 Loop time of 0.923078 on 1 procs for 558 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 = -396.658247444 -396.658260598 -396.658260598 Force two-norm initial, final = 0.0732443 4.50723e-12 Force max component initial, final = 0.0488746 3.16532e-12 Final line search alpha, max atom move = 1 3.16532e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82468 | 0.82468 | 0.82468 | 0.0 | 89.34 Neigh | 0.0045762 | 0.0045762 | 0.0045762 | 0.0 | 0.50 Comm | 0.028045 | 0.028045 | 0.028045 | 0.0 | 3.04 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.06 Other | | 0.06507 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83442 -396.65252 -396.65252 8.6426302 -53.944757 34.74658 45.126067 -396.65252 0 83500 -396.65253 -396.65253 0.70578166 -0.18833742 0.76055331 1.5451291 -396.65253 0 83600 -396.65253 -396.65253 -0.37817508 -0.67167845 0.068163905 -0.5310107 -396.65253 0 83700 -396.65253 -396.65253 -0.18085534 -0.11645474 -0.39328526 -0.032826025 -396.65253 0 83800 -396.65253 -396.65253 -0.0084096741 -0.016677434 -0.041970042 0.033418453 -396.65253 0 83900 -396.65253 -396.65253 -4.2021716e-05 -6.8283524e-05 -2.0108911e-05 -3.7672713e-05 -396.65253 0 84000 -396.65253 -396.65253 -1.1511891e-09 -4.8249008e-09 2.8692508e-08 -2.7321175e-08 -396.65253 0 84009 -396.65253 -396.65253 1.3644019e-09 9.3813289e-10 4.4409102e-09 -1.2858374e-09 -396.65253 0 Loop time of 0.96269 on 1 procs for 567 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.652517791 -396.65252923 -396.65252923 Force two-norm initial, final = 0.0690958 1.78088e-11 Force max component initial, final = 0.047098 3.87724e-12 Final line search alpha, max atom move = 1 3.87724e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85942 | 0.85942 | 0.85942 | 0.0 | 89.27 Neigh | 0.0026908 | 0.0026908 | 0.0026908 | 0.0 | 0.28 Comm | 0.017107 | 0.017107 | 0.017107 | 0.0 | 1.78 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.07 Other | | 0.08271 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84009 -396.64714 -396.64714 7.4271126 -51.297455 32.006447 41.572346 -396.64714 0 84100 -396.64715 -396.64715 0.15594218 0.092989756 0.20543503 0.16940175 -396.64715 0 84200 -396.64715 -396.64715 0.0051686361 0.005484104 0.00648942 0.0035323845 -396.64715 0 84300 -396.64715 -396.64715 0.00056788695 0.0015149255 -6.804977e-06 0.00019554033 -396.64715 0 84400 -396.64715 -396.64715 5.3641505e-05 5.0316504e-05 4.9735669e-05 6.0872341e-05 -396.64715 0 84500 -396.64715 -396.64715 -9.4063845e-09 1.5814051e-08 -2.9802965e-08 -1.4230239e-08 -396.64715 0 84600 -396.64715 -396.64715 -1.1037919e-08 -3.835078e-09 4.6909018e-08 -7.6187698e-08 -396.64715 0 84700 -396.64715 -396.64715 1.6756004e-09 2.9036344e-09 4.7309882e-09 -2.6078214e-09 -396.64715 0 84704 -396.64715 -396.64715 -1.2544694e-09 7.6970472e-09 -1.3601307e-09 -1.0100325e-08 -396.64715 0 Loop time of 0.765435 on 1 procs for 695 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.647142835 -396.647152674 -396.647152674 Force two-norm initial, final = 0.0646168 1.15841e-11 Force max component initial, final = 0.0447873 8.81835e-12 Final line search alpha, max atom move = 1 8.81835e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67006 | 0.67006 | 0.67006 | 0.0 | 87.54 Neigh | 0.0028992 | 0.0028992 | 0.0028992 | 0.0 | 0.38 Comm | 0.021324 | 0.021324 | 0.021324 | 0.0 | 2.79 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.10 Other | | 0.07021 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 84704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84704 -396.64215 -396.64215 6.3824869 -48.136035 29.259314 38.024182 -396.64215 0 84800 -396.64215 -396.64215 0.62950428 -0.67934134 2.646963 -0.079108859 -396.64215 0 84900 -396.64215 -396.64215 -0.073035215 0.20690041 -0.87099984 0.44499379 -396.64215 0 85000 -396.64215 -396.64215 -0.016762615 -0.16173029 0.26686522 -0.15542278 -396.64215 0 85100 -396.64215 -396.64215 -0.055165374 -0.073447698 -0.053034143 -0.03901428 -396.64215 0 85131 -396.64215 -396.64215 0.00035890059 0.0039906835 -0.0033626619 0.00044868022 -396.64215 0 Loop time of 0.575611 on 1 procs for 427 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 = -396.64214611 -396.642154464 -396.642154464 Force two-norm initial, final = 0.0598415 5.85159e-06 Force max component initial, final = 0.0420276 3.48442e-06 Final line search alpha, max atom move = 1 3.48442e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50507 | 0.50507 | 0.50507 | 0.0 | 87.74 Neigh | 0.0016217 | 0.0016217 | 0.0016217 | 0.0 | 0.28 Comm | 0.013115 | 0.013115 | 0.013115 | 0.0 | 2.28 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.09 Other | | 0.05518 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 85131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85131 -396.63755 -396.63755 5.4754065 -44.541657 26.498318 34.469559 -396.63755 0 85200 -396.63756 -396.63756 0.20533813 0.27538019 0.20584642 0.13478776 -396.63756 0 85300 -396.63756 -396.63756 0.32779375 0.27030263 0.55961227 0.15346637 -396.63756 0 85400 -396.63756 -396.63756 0.054948673 0.20473672 0.025789038 -0.065679741 -396.63756 0 85500 -396.63756 -396.63756 0.00010035417 0.00088183793 0.00092137318 -0.0015021486 -396.63756 0 85600 -396.63756 -396.63756 2.8946215e-07 -1.8543353e-07 1.3245447e-06 -2.7072471e-07 -396.63756 0 85700 -396.63756 -396.63756 -1.2158675e-08 -1.4488715e-08 3.8145249e-09 -2.5801834e-08 -396.63756 0 85791 -396.63756 -396.63756 1.4807093e-09 -1.5754505e-09 2.2649556e-09 3.7526229e-09 -396.63756 0 Loop time of 0.954307 on 1 procs for 660 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.637550449 -396.63755743 -396.63755743 Force two-norm initial, final = 0.0548015 6.29085e-12 Force max component initial, final = 0.0388897 3.2764e-12 Final line search alpha, max atom move = 1 3.2764e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79517 | 0.79517 | 0.79517 | 0.0 | 83.32 Neigh | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.13 Comm | 0.019564 | 0.019564 | 0.019564 | 0.0 | 2.05 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.07 Other | | 0.1375 | | | 14.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 85791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85791 -396.63338 -396.63338 4.6766362 -40.600083 23.731702 30.898289 -396.63338 0 85800 -396.63338 -396.63338 14.258197 18.915906 -1.0639189 24.922603 -396.63338 0 85900 -396.63338 -396.63338 -0.067661552 0.67304702 -0.18436966 -0.69166202 -396.63338 0 86000 -396.63338 -396.63338 -0.10712542 -0.31490867 -0.17515257 0.16868499 -396.63338 0 86100 -396.63338 -396.63338 -0.0028955501 0.0016057639 0.014272474 -0.024564888 -396.63338 0 86200 -396.63338 -396.63338 -1.9440928e-05 7.892524e-06 -8.2770144e-05 1.6554837e-05 -396.63338 0 86300 -396.63338 -396.63338 -1.2235036e-07 -5.849008e-07 -4.029758e-07 6.2082551e-07 -396.63338 0 86386 -396.63338 -396.63338 -2.6242329e-08 1.3721594e-08 -2.9760958e-08 -6.2687622e-08 -396.63338 0 Loop time of 1.08934 on 1 procs for 595 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.633377589 -396.63338331 -396.63338331 Force two-norm initial, final = 0.0495417 6.22552e-11 Force max component initial, final = 0.0354486 5.47329e-11 Final line search alpha, max atom move = 1 5.47329e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96335 | 0.96335 | 0.96335 | 0.0 | 88.43 Neigh | 0.017306 | 0.017306 | 0.017306 | 0.0 | 1.59 Comm | 0.032988 | 0.032988 | 0.032988 | 0.0 | 3.03 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.06 Other | | 0.07488 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 86386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86386 -396.62965 -396.62965 3.9635885 -36.363841 20.949022 27.305584 -396.62965 0 86400 -396.62965 -396.62965 -2.4535298 2.0314132 5.859275 -15.251278 -396.62965 0 86500 -396.62965 -396.62965 1.4086496 2.1329999 1.1172942 0.97565467 -396.62965 0 86600 -396.62965 -396.62965 0.0457717 0.014893402 0.73628833 -0.61386663 -396.62965 0 86700 -396.62965 -396.62965 0.023528965 0.31791292 -0.0398103 -0.20751572 -396.62965 0 86800 -396.62965 -396.62965 -0.00080262862 0.01142851 -0.0081358172 -0.0057005789 -396.62965 0 86900 -396.62965 -396.62965 -3.831067e-05 -0.00020525761 3.4064941e-05 5.6260658e-05 -396.62965 0 87000 -396.62965 -396.62965 -2.8993202e-07 -9.7967796e-07 -5.3744087e-07 6.4732278e-07 -396.62965 0 87100 -396.62965 -396.62965 -2.8786599e-09 1.8217851e-08 7.6273803e-10 -2.7616569e-08 -396.62965 0 87121 -396.62965 -396.62965 -4.560683e-09 -7.4858834e-09 -3.0317862e-09 -3.1643795e-09 -396.62965 0 Loop time of 1.11715 on 1 procs for 735 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.629647815 -396.629652395 -396.629652395 Force two-norm initial, final = 0.0440851 1.14208e-11 Force max component initial, final = 0.0317502 6.53632e-12 Final line search alpha, max atom move = 1 6.53632e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97331 | 0.97331 | 0.97331 | 0.0 | 87.12 Neigh | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.10 Comm | 0.040759 | 0.040759 | 0.040759 | 0.0 | 3.65 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.08 Other | | 0.1009 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 87121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87121 -396.62638 -396.62638 3.316477 -31.892563 18.154613 23.687381 -396.62638 0 87200 -396.62638 -396.62638 -0.084019876 0.42847854 -0.59042364 -0.090114524 -396.62638 0 87300 -396.62638 -396.62638 -0.1149551 -0.087857616 -0.18292138 -0.074086292 -396.62638 0 87400 -396.62638 -396.62638 -0.012828368 -0.0064222249 0.043897365 -0.075960243 -396.62638 0 87500 -396.62638 -396.62638 0.00030060817 -0.00036258531 0.00098462309 0.00027978672 -396.62638 0 87600 -396.62638 -396.62638 6.5681456e-07 5.7439431e-06 -4.5697527e-06 7.9625327e-07 -396.62638 0 87695 -396.62638 -396.62638 2.4947636e-09 -1.6759708e-09 3.5175016e-10 8.8085116e-09 -396.62638 0 Loop time of 1.05829 on 1 procs for 574 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 = -396.626379673 -396.626383239 -396.626383239 Force two-norm initial, final = 0.038467 1.1036e-11 Force max component initial, final = 0.0278464 7.69091e-12 Final line search alpha, max atom move = 1 7.69091e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91875 | 0.91875 | 0.91875 | 0.0 | 86.81 Neigh | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.12 Comm | 0.050008 | 0.050008 | 0.050008 | 0.0 | 4.73 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.06 Other | | 0.08747 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 87695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87695 -396.62359 -396.62359 2.7198323 -27.233832 15.350651 20.042678 -396.62359 0 87700 -396.62359 -396.62359 -4.7518715 -1.4215291 -18.463146 5.6290607 -396.62359 0 87800 -396.62359 -396.62359 0.82162496 0.61585652 0.78866349 1.0603549 -396.62359 0 87900 -396.62359 -396.62359 -0.035950264 0.054360854 -0.074545463 -0.087666185 -396.62359 0 88000 -396.62359 -396.62359 -0.0021962118 -0.0040586426 -0.0015247171 -0.0010052757 -396.62359 0 88100 -396.62359 -396.62359 0.00012570821 -0.00027210021 -7.4772057e-05 0.00072399691 -396.62359 0 88200 -396.62359 -396.62359 4.9252139e-07 5.2372267e-07 4.745026e-07 4.7933891e-07 -396.62359 0 88300 -396.62359 -396.62359 8.9419652e-09 5.68365e-10 1.2785298e-08 1.3472232e-08 -396.62359 0 88331 -396.62359 -396.62359 -2.7129394e-09 -7.9205558e-10 -1.287558e-09 -6.0592045e-09 -396.62359 0 Loop time of 0.970129 on 1 procs for 636 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.623589712 -396.623592395 -396.623592395 Force two-norm initial, final = 0.0327168 9.23489e-12 Force max component initial, final = 0.0237789 5.29047e-12 Final line search alpha, max atom move = 1 5.29047e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8701 | 0.8701 | 0.8701 | 0.0 | 89.69 Neigh | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.08 Comm | 0.019346 | 0.019346 | 0.019346 | 0.0 | 1.99 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.07 Other | | 0.07906 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 88331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88331 -396.62129 -396.62129 2.161561 -22.42825 12.540324 16.372609 -396.62129 0 88400 -396.62129 -396.62129 0.74021067 0.31605337 0.86195216 1.0426265 -396.62129 0 88500 -396.62129 -396.62129 -0.0053302402 -0.0026978961 -0.0038241712 -0.0094686534 -396.62129 0 88600 -396.62129 -396.62129 -0.002635539 -0.0017220292 -0.011821647 0.0056370594 -396.62129 0 88700 -396.62129 -396.62129 1.591936e-05 0.00019628148 0.0015695976 -0.001718121 -396.62129 0 88800 -396.62129 -396.62129 8.196122e-08 -9.4190017e-08 6.2542336e-09 3.3381944e-07 -396.62129 0 88900 -396.62129 -396.62129 3.6799639e-09 -6.3173433e-10 -5.4642428e-09 1.7135869e-08 -396.62129 0 88914 -396.62129 -396.62129 1.1709277e-08 1.4457606e-08 1.5101731e-08 5.5684952e-09 -396.62129 0 Loop time of 0.818771 on 1 procs for 583 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.621292268 -396.621294205 -396.621294205 Force two-norm initial, final = 0.0268625 1.89733e-11 Force max component initial, final = 0.019583 1.31859e-11 Final line search alpha, max atom move = 1 1.31859e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74277 | 0.74277 | 0.74277 | 0.0 | 90.72 Neigh | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 0.15 Comm | 0.017234 | 0.017234 | 0.017234 | 0.0 | 2.10 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.08 Other | | 0.05678 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 88914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88914 -396.6195 -396.6195 1.6310225 -17.511141 9.7247442 12.679464 -396.6195 0 89000 -396.6195 -396.6195 0.22316825 0.25294833 0.2479675 0.16858893 -396.6195 0 89100 -396.6195 -396.6195 0.11481591 0.073370704 0.33502078 -0.063943743 -396.6195 0 89200 -396.6195 -396.6195 0.036804104 -0.00017777245 0.13266716 -0.022077071 -396.6195 0 89300 -396.6195 -396.6195 0.004731181 0.0063143056 0.0030424302 0.0048368074 -396.6195 0 89400 -396.6195 -396.6195 2.9472123e-06 -2.7647955e-06 3.7668303e-05 -2.606187e-05 -396.6195 0 89500 -396.6195 -396.6195 -3.7568512e-09 -1.0442729e-08 -1.0601817e-08 9.7739922e-09 -396.6195 0 89530 -396.6195 -396.6195 -5.5626635e-09 -9.0371323e-10 -6.0126085e-09 -9.7716688e-09 -396.6195 0 Loop time of 1.38482 on 1 procs for 616 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 = -396.619499283 -396.619500617 -396.619500617 Force two-norm initial, final = 0.0209308 2.29581e-11 Force max component initial, final = 0.0152898 8.53204e-12 Final line search alpha, max atom move = 1 8.53204e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2072 | 1.2072 | 1.2072 | 0.0 | 87.17 Neigh | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.08 Comm | 0.051733 | 0.051733 | 0.051733 | 0.0 | 3.74 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.05 Other | | 0.1239 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 89530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89530 -396.61822 -396.61822 1.1188949 -12.513364 6.903434 8.9666145 -396.61822 0 89600 -396.61822 -396.61822 0.50681094 0.61236194 0.46138402 0.44668687 -396.61822 0 89700 -396.61822 -396.61822 -0.076117148 -0.12388475 -0.064987327 -0.039479367 -396.61822 0 89800 -396.61822 -396.61822 -0.02699136 -0.054425174 -0.018250767 -0.0082981382 -396.61822 0 89900 -396.61822 -396.61822 0.0054602466 0.01204255 -0.00079328739 0.0051314768 -396.61822 0 90000 -396.61822 -396.61822 -7.5556443e-08 -1.3565318e-06 1.3343581e-06 -2.0449561e-07 -396.61822 0 90100 -396.61822 -396.61822 -9.7617126e-09 -1.746129e-08 -1.0068749e-08 -1.7550984e-09 -396.61822 0 90106 -396.61822 -396.61822 6.6712644e-09 -6.2806367e-08 7.2748814e-09 7.5545279e-08 -396.61822 0 Loop time of 1.11222 on 1 procs for 576 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.61822016 -396.618221041 -396.618221041 Force two-norm initial, final = 0.0149505 8.63742e-11 Force max component initial, final = 0.010926 6.59619e-11 Final line search alpha, max atom move = 1 6.59619e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0028 | 1.0028 | 1.0028 | 0.0 | 90.16 Neigh | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.07 Comm | 0.016901 | 0.016901 | 0.016901 | 0.0 | 1.52 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.06 Other | | 0.09099 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 90106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90106 -396.61746 -396.61746 0.61928113 -7.4613549 4.0800198 5.2391785 -396.61746 0 90200 -396.61746 -396.61746 -0.036014668 -0.0032900049 -0.013960235 -0.090793763 -396.61746 0 90300 -396.61746 -396.61746 -0.074792182 -0.061191789 -0.13965202 -0.023532735 -396.61746 0 90400 -396.61746 -396.61746 -0.010262182 -0.0073985539 -0.048998377 0.025610384 -396.61746 0 90500 -396.61746 -396.61746 -0.0043008232 -0.0046127832 -0.002873997 -0.0054156893 -396.61746 0 90600 -396.61746 -396.61746 2.1276651e-08 7.05532e-07 -3.4405201e-07 -2.9765004e-07 -396.61746 0 90700 -396.61746 -396.61746 8.2975037e-10 6.2071645e-09 1.0873882e-08 -1.4591795e-08 -396.61746 0 90715 -396.61746 -396.61746 6.8788445e-09 1.808579e-08 2.3159223e-09 2.3482153e-10 -396.61746 0 Loop time of 0.736555 on 1 procs for 609 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.617461655 -396.617462235 -396.617462235 Force two-norm initial, final = 0.00897171 1.6283e-11 Force max component initial, final = 0.00651488 1.57917e-11 Final line search alpha, max atom move = 1 1.57917e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61348 | 0.61348 | 0.61348 | 0.0 | 83.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041392 | 0.041392 | 0.041392 | 0.0 | 5.62 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.08 Other | | 0.08098 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90715 -396.61723 -396.61723 0.12738106 -2.3788811 1.2580459 1.5029784 -396.61723 0 90800 -396.61723 -396.61723 -0.016284132 -0.018989991 -0.00502089 -0.024841515 -396.61723 0 90900 -396.61723 -396.61723 6.9616169e-05 -0.00024447198 -0.00012075997 0.00057408046 -396.61723 0 91000 -396.61723 -396.61723 -6.5624733e-07 1.1676726e-06 1.0521069e-05 -1.3657484e-05 -396.61723 0 91100 -396.61723 -396.61723 -2.2821727e-06 -1.8726581e-06 -1.499072e-06 -3.4747881e-06 -396.61723 0 91161 -396.61723 -396.61723 1.9194366e-08 1.6229245e-08 -3.9494076e-08 8.0847929e-08 -396.61723 0 Loop time of 0.432125 on 1 procs for 446 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 = -396.617227795 -396.61722823 -396.61722823 Force two-norm initial, final = 0.00326663 8.00803e-11 Force max component initial, final = 0.00207712 7.05924e-11 Final line search alpha, max atom move = 1 7.05924e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38128 | 0.38128 | 0.38128 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012017 | 0.012017 | 0.012017 | 0.0 | 2.78 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.09 Other | | 0.03836 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91161 -396.61752 -396.61752 -0.36294533 2.7110924 -1.5634387 -2.2364897 -396.61752 0 91200 -396.61752 -396.61752 -0.032361353 -0.027224407 0.05969495 -0.1295546 -396.61752 0 91300 -396.61752 -396.61752 0.0097834259 0.017226078 -0.0085224538 0.020646653 -396.61752 0 91400 -396.61752 -396.61752 -0.00028396915 -0.00036545642 6.7227826e-05 -0.00055367884 -396.61752 0 91500 -396.61752 -396.61752 7.2015114e-07 9.2229816e-07 -1.9422036e-06 3.1803589e-06 -396.61752 0 91600 -396.61752 -396.61752 -2.0852611e-08 -1.8413477e-08 -1.313078e-08 -3.1013575e-08 -396.61752 0 91631 -396.61752 -396.61752 6.2834232e-09 8.2808786e-09 6.3513207e-09 4.2180703e-09 -396.61752 0 Loop time of 0.448707 on 1 procs for 470 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.617519836 -396.617520283 -396.617520283 Force two-norm initial, final = 0.00384581 1.2305e-11 Force max component initial, final = 0.0023672 7.23045e-12 Final line search alpha, max atom move = 1 7.23045e-12 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39694 | 0.39694 | 0.39694 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012281 | 0.012281 | 0.012281 | 0.0 | 2.74 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.09 Other | | 0.03896 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91631 -396.61834 -396.61834 -0.85743022 7.7861916 -4.384951 -5.9735313 -396.61834 0 91700 -396.61834 -396.61834 -0.67360547 -0.4024845 0.13539905 -1.753731 -396.61834 0 91800 -396.61834 -396.61834 0.020687487 0.015052366 0.017378497 0.029631597 -396.61834 0 91900 -396.61834 -396.61834 -4.5435384e-05 -5.3725275e-05 -4.0481869e-05 -4.2099009e-05 -396.61834 0 92000 -396.61834 -396.61834 -6.3592699e-07 -8.1041809e-07 -1.1918231e-06 9.4460209e-08 -396.61834 0 92100 -396.61834 -396.61834 -1.8020122e-09 -1.0062859e-08 -1.2468659e-08 1.7125481e-08 -396.61834 0 92142 -396.61834 -396.61834 -4.3944636e-10 4.5721291e-09 3.1804394e-09 -9.0709076e-09 -396.61834 0 Loop time of 0.69626 on 1 procs for 511 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 = -396.618336242 -396.618336858 -396.618336858 Force two-norm initial, final = 0.00963117 9.95226e-12 Force max component initial, final = 0.00679852 7.9203e-12 Final line search alpha, max atom move = 1 7.9203e-12 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61329 | 0.61329 | 0.61329 | 0.0 | 88.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013992 | 0.013992 | 0.013992 | 0.0 | 2.01 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.07 Other | | 0.06838 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92142 -396.61967 -396.61967 -1.3620638 12.823528 -7.2070934 -9.7026264 -396.61967 0 92200 -396.61967 -396.61967 0.02717728 0.38109644 -0.31108594 0.011521341 -396.61967 0 92300 -396.61967 -396.61967 -0.0074226229 0.026222189 -0.064855319 0.016365261 -396.61967 0 92400 -396.61967 -396.61967 0.00026918569 0.0003707085 0.00011314095 0.00032370762 -396.61967 0 92500 -396.61967 -396.61967 -3.154482e-07 4.9171876e-06 -6.3611142e-06 4.9758196e-07 -396.61967 0 92578 -396.61967 -396.61967 1.2971757e-08 1.1711749e-08 1.0767956e-08 1.6435566e-08 -396.61967 0 Loop time of 0.555998 on 1 procs for 436 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 = -396.619672708 -396.619673648 -396.619673648 Force two-norm initial, final = 0.0156097 2.11037e-11 Force max component initial, final = 0.0111969 1.43508e-11 Final line search alpha, max atom move = 1 1.43508e-11 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50387 | 0.50387 | 0.50387 | 0.0 | 90.62 Neigh | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.15 Comm | 0.012021 | 0.012021 | 0.012021 | 0.0 | 2.16 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.09 Other | | 0.03873 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92578 -396.62152 -396.62152 -1.8815258 17.799459 -10.026126 -13.417911 -396.62152 0 92600 -396.62152 -396.62152 -0.12416834 0.45455038 0.230419 -1.0574744 -396.62152 0 92700 -396.62152 -396.62152 -0.014188452 -0.089839461 0.084303055 -0.037028952 -396.62152 0 92800 -396.62152 -396.62152 0.0029323288 -0.00054482183 0.0034103707 0.0059314375 -396.62152 0 92900 -396.62152 -396.62152 3.9674779e-05 -0.00044736555 0.00025808485 0.00030830504 -396.62152 0 93000 -396.62152 -396.62152 4.2888328e-07 4.1709503e-07 4.4590125e-07 4.2365357e-07 -396.62152 0 93100 -396.62152 -396.62152 3.7698326e-09 5.7622212e-09 -7.7068553e-10 6.3179621e-09 -396.62152 0 93108 -396.62152 -396.62152 -3.1417162e-08 -5.565322e-08 -1.6617548e-08 -2.1980719e-08 -396.62152 0 Loop time of 0.550905 on 1 procs for 530 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 = -396.621522208 -396.621523625 -396.621523625 Force two-norm initial, final = 0.0215792 5.44368e-11 Force max component initial, final = 0.0155416 4.85928e-11 Final line search alpha, max atom move = 1 4.85928e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48863 | 0.48863 | 0.48863 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01455 | 0.01455 | 0.01455 | 0.0 | 2.64 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.09 Other | | 0.04708 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93108 -396.62388 -396.62388 -2.4218381 22.687524 -12.838632 -17.114406 -396.62388 0 93200 -396.62388 -396.62388 0.36562295 0.83885922 -0.66705567 0.92506528 -396.62388 0 93300 -396.62388 -396.62388 0.03344214 -0.052055872 0.13068846 0.021693831 -396.62388 0 93400 -396.62388 -396.62388 0.023114413 0.086035862 -0.027680558 0.010987935 -396.62388 0 93500 -396.62388 -396.62388 0.0002917991 0.0051843446 -0.0050746642 0.0007657169 -396.62388 0 93600 -396.62388 -396.62388 2.675865e-06 3.3593117e-07 4.8797748e-06 2.8118889e-06 -396.62388 0 93700 -396.62388 -396.62388 -1.5983685e-07 -1.5898877e-07 -9.7088189e-08 -2.234336e-07 -396.62388 0 93800 -396.62388 -396.62388 1.9770524e-09 1.4235492e-09 1.2689452e-10 4.3807136e-09 -396.62388 0 93825 -396.62388 -396.62388 -1.1879923e-09 -1.4119465e-09 -7.9178841e-10 -1.360242e-09 -396.62388 0 Loop time of 0.861036 on 1 procs for 717 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 = -396.623875076 -396.623877118 -396.623877118 Force two-norm initial, final = 0.0274947 2.2109e-12 Force max component initial, final = 0.0198095 1.23281e-12 Final line search alpha, max atom move = 1 1.23281e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74084 | 0.74084 | 0.74084 | 0.0 | 86.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019228 | 0.019228 | 0.019228 | 0.0 | 2.23 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.08 Other | | 0.1001 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93825 -396.62672 -396.62672 -2.9923869 27.456953 -15.645329 -20.788785 -396.62672 0 93900 -396.62672 -396.62672 0.5276152 1.4876544 0.21604397 -0.12085279 -396.62672 0 94000 -396.62672 -396.62672 -0.27757528 -0.22367051 -0.31458774 -0.2944676 -396.62672 0 94100 -396.62672 -396.62672 0.10524013 -0.14545406 -0.011994476 0.47316893 -396.62672 0 94200 -396.62672 -396.62672 0.013550439 0.031922155 0.027210487 -0.018481324 -396.62672 0 94300 -396.62672 -396.62672 2.7240495e-06 -4.883694e-05 -8.8172392e-06 6.5826328e-05 -396.62672 0 94400 -396.62672 -396.62672 1.4652927e-07 1.0032305e-07 1.8972789e-07 1.4953686e-07 -396.62672 0 94500 -396.62672 -396.62672 -7.9105939e-09 -1.0674406e-08 -7.5902409e-09 -5.4671348e-09 -396.62672 0 94569 -396.62672 -396.62672 7.2988381e-09 1.9215501e-08 4.2224337e-09 -1.5414205e-09 -396.62672 0 Loop time of 0.740249 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 = energy tolerance Energy initial, next-to-last, final = -396.626719121 -396.626721931 -396.626721931 Force two-norm initial, final = 0.0333283 1.79007e-11 Force max component initial, final = 0.0239738 1.67774e-11 Final line search alpha, max atom move = 1 1.67774e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65109 | 0.65109 | 0.65109 | 0.0 | 87.96 Neigh | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.18 Comm | 0.020703 | 0.020703 | 0.020703 | 0.0 | 2.80 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.09 Other | | 0.06633 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94569 -396.63004 -396.63004 -3.6036009 32.072585 -18.444644 -24.438743 -396.63004 0 94600 -396.63004 -396.63004 0.49888302 4.7936561 -5.0306392 1.7336322 -396.63004 0 94700 -396.63004 -396.63004 0.19290752 0.29311844 -0.099536789 0.38514091 -396.63004 0 94800 -396.63004 -396.63004 0.011101022 0.068933056 0.0084202477 -0.044050238 -396.63004 0 94882 -396.63004 -396.63004 -0.0042418198 -0.020970963 0.012932023 -0.0046865192 -396.63004 0 Loop time of 0.445231 on 1 procs for 313 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 = -396.630039775 -396.63004349 -396.63004349 Force two-norm initial, final = 0.0390539 2.22504e-05 Force max component initial, final = 0.0280037 1.831e-05 Final line search alpha, max atom move = 1 1.831e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38963 | 0.38963 | 0.38963 | 0.0 | 87.51 Neigh | 0.001261 | 0.001261 | 0.001261 | 0.0 | 0.28 Comm | 0.024846 | 0.024846 | 0.024846 | 0.0 | 5.58 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.07 Other | | 0.0291 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94882 -396.63382 -396.63382 -4.2717925 36.473025 -21.220536 -28.067867 -396.63382 0 94900 -396.63382 -396.63382 4.5270972 9.625616 0.66735822 3.2883174 -396.63382 0 95000 -396.63382 -396.63382 -1.1248956 -0.45482765 -1.6516889 -1.2681703 -396.63382 0 95100 -396.63383 -396.63383 0.03845981 0.45596852 -0.39331431 0.052725227 -396.63383 0 95200 -396.63383 -396.63383 0.10611109 -0.056671434 0.25563719 0.11936752 -396.63383 0 95300 -396.63383 -396.63383 -0.025160312 -0.038746082 -0.045888902 0.0091540468 -396.63383 0 95400 -396.63383 -396.63383 7.1873635e-06 4.5848358e-06 9.8202937e-06 7.156961e-06 -396.63383 0 95469 -396.63383 -396.63383 -7.461156e-08 -1.1104593e-07 4.2121378e-08 -1.5491013e-07 -396.63383 0 Loop time of 0.63592 on 1 procs for 587 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.633820284 -396.633825027 -396.633825027 Force two-norm initial, final = 0.0446284 2.33048e-10 Force max component initial, final = 0.0318457 1.35258e-10 Final line search alpha, max atom move = 1 1.35258e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55983 | 0.55983 | 0.55983 | 0.0 | 88.03 Neigh | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.18 Comm | 0.017359 | 0.017359 | 0.017359 | 0.0 | 2.73 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.09 Other | | 0.05683 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95469 -396.63804 -396.63804 -5.0001188 40.673063 -24.009711 -31.663709 -396.63804 0 95500 -396.63805 -396.63805 2.3425199 -1.9114477 -2.2250029 11.16401 -396.63805 0 95600 -396.63805 -396.63805 -0.21557361 -0.13724992 -0.22753476 -0.28193617 -396.63805 0 95700 -396.63805 -396.63805 0.3239609 0.24676134 0.54657527 0.17854608 -396.63805 0 95800 -396.63805 -396.63805 -0.016793078 -0.016794163 -0.032985028 -0.00060004348 -396.63805 0 95900 -396.63805 -396.63805 -2.2088779e-06 -9.6730266e-05 0.00011363237 -2.3528737e-05 -396.63805 0 95922 -396.63805 -396.63805 -3.5414297e-05 -0.00011508737 4.8457841e-05 -3.9613364e-05 -396.63805 0 Loop time of 0.451896 on 1 procs for 453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.638041891 -396.638047801 -396.638047801 Force two-norm initial, final = 0.050069 1.14655e-07 Force max component initial, final = 0.0355126 1.00482e-07 Final line search alpha, max atom move = 1 1.00482e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39684 | 0.39684 | 0.39684 | 0.0 | 87.82 Neigh | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.22 Comm | 0.012944 | 0.012944 | 0.012944 | 0.0 | 2.86 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.10 Other | | 0.04057 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95922 -396.64268 -396.64268 -5.8205644 44.554496 -26.772444 -35.243745 -396.64268 0 96000 -396.64269 -396.64269 0.134766 -1.0838474 0.1957609 1.2923845 -396.64269 0 96100 -396.64269 -396.64269 -0.59918975 -0.075291598 -1.1548357 -0.56744192 -396.64269 0 96200 -396.64269 -396.64269 -0.22529147 0.091972026 -0.42249088 -0.34535554 -396.64269 0 96300 -396.64269 -396.64269 0.0040134877 0.029934292 -0.016331039 -0.0015627901 -396.64269 0 96400 -396.64269 -396.64269 -4.8141774e-05 -3.6756968e-05 -0.00011077179 3.1034366e-06 -396.64269 0 96500 -396.64269 -396.64269 -6.8864773e-08 9.3887776e-08 -6.7841265e-08 -2.3264083e-07 -396.64269 0 96559 -396.64269 -396.64269 -3.0453495e-09 -1.1480216e-08 -2.0183734e-08 2.2527902e-08 -396.64269 0 Loop time of 1.11544 on 1 procs for 637 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.642684168 -396.642691356 -396.642691356 Force two-norm initial, final = 0.0552983 3.59898e-11 Force max component initial, final = 0.0389013 1.96698e-11 Final line search alpha, max atom move = 1 1.96698e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0044 | 1.0044 | 1.0044 | 0.0 | 90.04 Neigh | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.09 Comm | 0.017666 | 0.017666 | 0.017666 | 0.0 | 1.58 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.06 Other | | 0.09156 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96559 -396.64773 -396.64773 -6.7525871 48.074143 -29.522275 -38.80963 -396.64773 0 96600 -396.64773 -396.64773 -2.7863827 -3.5260191 3.0864581 -7.9195871 -396.64773 0 96700 -396.64773 -396.64773 0.72311654 1.0298131 0.88047311 0.25906336 -396.64773 0 96800 -396.64773 -396.64773 0.00032864132 0.016915054 -0.0070405269 -0.0088886033 -396.64773 0 96900 -396.64773 -396.64773 -0.00037397037 0.00092674066 -0.00059342775 -0.001455224 -396.64773 0 97000 -396.64773 -396.64773 -3.3773205e-10 -1.4516175e-09 1.3595484e-08 -1.3157062e-08 -396.64773 0 97100 -396.64773 -396.64773 -1.1990903e-09 5.2238623e-10 1.3993395e-09 -5.5189967e-09 -396.64773 0 97109 -396.64773 -396.64773 8.3511256e-09 5.4351227e-09 1.1329918e-08 8.2883361e-09 -396.64773 0 Loop time of 0.791608 on 1 procs for 550 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.647725247 -396.647733827 -396.647733827 Force two-norm initial, final = 0.0602991 1.32565e-11 Force max component initial, final = 0.0419739 9.89231e-12 Final line search alpha, max atom move = 1 9.89231e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70959 | 0.70959 | 0.70959 | 0.0 | 89.64 Neigh | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.10 Comm | 0.016027 | 0.016027 | 0.016027 | 0.0 | 2.02 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.07 Other | | 0.06448 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97109 -396.65314 -396.65314 -7.8247379 51.157568 -32.260989 -42.370793 -396.65314 0 97200 -396.65315 -396.65315 -2.4069032 -3.6139849 -3.1082678 -0.49845694 -396.65315 0 97300 -396.65315 -396.65315 0.0700813 -0.2643097 0.27251586 0.20203773 -396.65315 0 97400 -396.65315 -396.65315 -0.0091012037 -0.018008236 0.017541584 -0.02683696 -396.65315 0 97500 -396.65315 -396.65315 -6.5048308e-05 -7.4493244e-05 -4.8873872e-05 -7.1777808e-05 -396.65315 0 97600 -396.65315 -396.65315 -5.9796079e-08 -2.2233664e-07 -2.3799549e-07 2.8094389e-07 -396.65315 0 97680 -396.65315 -396.65315 -3.0176718e-09 -5.0744311e-09 -9.2423711e-10 -3.0543472e-09 -396.65315 0 Loop time of 0.644994 on 1 procs for 571 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.653142205 -396.65315229 -396.65315229 Force two-norm initial, final = 0.0650375 8.17683e-12 Force max component initial, final = 0.0446656 4.43027e-12 Final line search alpha, max atom move = 1 4.43027e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57278 | 0.57278 | 0.57278 | 0.0 | 88.80 Neigh | 0.001615 | 0.001615 | 0.001615 | 0.0 | 0.25 Comm | 0.016419 | 0.016419 | 0.016419 | 0.0 | 2.55 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.09 Other | | 0.05351 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97680 -396.65891 -396.65891 -9.0709178 53.719647 -34.992241 -45.940159 -396.65891 0 97700 -396.65892 -396.65892 1.3085928 3.0165352 -0.54224459 1.4514877 -396.65892 0 97800 -396.65892 -396.65892 0.21269558 0.48136863 0.046877613 0.1098405 -396.65892 0 97900 -396.65892 -396.65892 0.055882279 0.086809967 0.019432036 0.061404834 -396.65892 0 98000 -396.65892 -396.65892 0.079377804 0.093700928 0.13996947 0.0044630133 -396.65892 0 98100 -396.65892 -396.65892 -0.00011244983 -0.00021530262 0.00010616658 -0.00022821345 -396.65892 0 98200 -396.65892 -396.65892 -1.2432102e-07 -8.5949451e-08 -1.5465818e-07 -1.3235542e-07 -396.65892 0 98285 -396.65892 -396.65892 2.3864745e-09 1.5558864e-10 3.0719551e-10 6.6966394e-09 -396.65892 0 Loop time of 0.875667 on 1 procs for 605 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 = -396.65891146 -396.658923164 -396.658923164 Force two-norm initial, final = 0.0694797 6.02742e-12 Force max component initial, final = 0.046902 5.84687e-12 Final line search alpha, max atom move = 1 5.84687e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76628 | 0.76628 | 0.76628 | 0.0 | 87.51 Neigh | 0.0033221 | 0.0033221 | 0.0033221 | 0.0 | 0.38 Comm | 0.018303 | 0.018303 | 0.018303 | 0.0 | 2.09 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.07 Other | | 0.087 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98285 -396.66501 -396.66501 -10.531001 55.663508 -37.721882 -49.53463 -396.66501 0 98300 -396.66502 -396.66502 -1.6604654 -2.9213755 -1.3812007 -0.67881984 -396.66502 0 98400 -396.66502 -396.66502 0.070939205 0.10960878 -0.077128811 0.18033765 -396.66502 0 98500 -396.66502 -396.66502 0.104112 0.41998406 -0.40118867 0.29354061 -396.66502 0 98600 -396.66502 -396.66502 0.14531452 0.2879225 0.22140896 -0.073387897 -396.66502 0 98700 -396.66502 -396.66502 0.0082596912 -0.021376872 0.028180639 0.017975307 -396.66502 0 98800 -396.66502 -396.66502 8.7371592e-07 -1.2805221e-06 2.6286388e-06 1.2730311e-06 -396.66502 0 98900 -396.66502 -396.66502 1.5665909e-08 -4.76169e-09 1.1871518e-08 3.9887899e-08 -396.66502 0 98956 -396.66502 -396.66502 -2.231985e-09 3.0951689e-10 -3.3841501e-09 -3.6213219e-09 -396.66502 0 Loop time of 0.821628 on 1 procs for 671 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.665009228 -396.665022667 -396.665022667 Force two-norm initial, final = 0.0735941 6.28967e-12 Force max component initial, final = 0.0485986 3.16175e-12 Final line search alpha, max atom move = 1 3.16175e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71336 | 0.71336 | 0.71336 | 0.0 | 86.82 Neigh | 0.003319 | 0.003319 | 0.003319 | 0.0 | 0.40 Comm | 0.02111 | 0.02111 | 0.02111 | 0.0 | 2.57 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.09 Other | | 0.08295 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98956 -396.67141 -396.67141 -12.251286 56.879301 -40.457882 -53.175277 -396.67141 0 99000 -396.67143 -396.67143 -0.12442366 0.14708938 -0.074749537 -0.44561083 -396.67143 0 99100 -396.67143 -396.67143 0.030913304 0.54509718 -0.26703336 -0.18532391 -396.67143 0 99200 -396.67143 -396.67143 0.12074434 -0.030064402 0.32252526 0.069772146 -396.67143 0 99300 -396.67143 -396.67143 0.0039970639 -0.0061763364 -0.010186969 0.028354497 -396.67143 0 99348 -396.67143 -396.67143 -0.0095367683 -0.0036542935 -0.0082770049 -0.016679006 -396.67143 0 Loop time of 0.858619 on 1 procs for 392 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 = -396.671412031 -396.671427332 -396.671427332 Force two-norm initial, final = 0.0773538 1.68571e-05 Force max component initial, final = 0.0496594 1.45621e-05 Final line search alpha, max atom move = 1 1.45621e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73597 | 0.73597 | 0.73597 | 0.0 | 85.72 Neigh | 0.010835 | 0.010835 | 0.010835 | 0.0 | 1.26 Comm | 0.011938 | 0.011938 | 0.011938 | 0.0 | 1.39 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.05 Other | | 0.09935 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99348 -396.6781 -396.6781 -14.294162 57.23946 -43.218261 -56.903685 -396.6781 0 99400 -396.67811 -396.67811 0.28783714 0.41072949 0.68807746 -0.23529553 -396.67811 0 99500 -396.67811 -396.67811 0.092502968 0.092401641 0.11285388 0.072253383 -396.67811 0 99600 -396.67811 -396.67811 7.3497826e-05 -0.00014833089 0.00041228496 -4.3460592e-05 -396.67811 0 99700 -396.67811 -396.67811 8.1783903e-06 1.781399e-05 3.8488216e-06 2.872359e-06 -396.67811 0 99800 -396.67811 -396.67811 3.1379054e-08 7.2121466e-09 1.0200737e-07 -1.5082359e-08 -396.67811 0 99896 -396.67811 -396.67811 1.0132947e-09 5.0997407e-10 2.8029733e-09 -2.7306321e-10 -396.67811 0 Loop time of 1.03414 on 1 procs for 548 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 = -396.678097283 -396.678114593 -396.678114593 Force two-norm initial, final = 0.080751 3.2529e-12 Force max component initial, final = 0.049973 2.44715e-12 Final line search alpha, max atom move = 1 2.44715e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95204 | 0.95204 | 0.95204 | 0.0 | 92.06 Neigh | 0.005888 | 0.005888 | 0.005888 | 0.0 | 0.57 Comm | 0.017702 | 0.017702 | 0.017702 | 0.0 | 1.71 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.06 Other | | 0.05775 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 99896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99896 -396.68504 -396.68504 -16.691233 56.615793 -45.99031 -60.699181 -396.68504 0 99900 -396.68505 -396.68505 -28.833711 30.847629 -39.091646 -78.257117 -396.68505 0 100000 -396.68506 -396.68506 -0.77098403 -2.2448834 -1.4239795 1.3559108 -396.68506 0 100100 -396.68506 -396.68506 -0.24225876 -0.46981124 0.98874395 -1.245709 -396.68506 0 100200 -396.68506 -396.68506 0.65816901 1.0674858 0.50718475 0.39983644 -396.68506 0 100300 -396.68506 -396.68506 -0.0246485 -0.02252356 -0.020239756 -0.031182184 -396.68506 0 100400 -396.68506 -396.68506 -1.5006226e-05 -2.3156236e-05 1.1765348e-06 -2.3038976e-05 -396.68506 0 100500 -396.68506 -396.68506 -2.9157048e-08 6.7184321e-07 -1.4426996e-06 6.8338525e-07 -396.68506 0 100600 -396.68506 -396.68506 9.0351958e-09 -8.1517857e-08 1.721844e-07 -6.3560957e-08 -396.68506 0 100643 -396.68506 -396.68506 3.9043461e-11 2.8793907e-09 -5.6503819e-10 -2.1972221e-09 -396.68506 0 Loop time of 1.04712 on 1 procs for 747 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 = -396.685043958 -396.685063438 -396.685063438 Force two-norm initial, final = 0.0837515 4.80891e-12 Force max component initial, final = 0.0529926 2.51366e-12 Final line search alpha, max atom move = 1 2.51366e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91465 | 0.91465 | 0.91465 | 0.0 | 87.35 Neigh | 0.0044708 | 0.0044708 | 0.0044708 | 0.0 | 0.43 Comm | 0.041511 | 0.041511 | 0.041511 | 0.0 | 3.96 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.09 Other | | 0.08534 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100643 -396.69223 -396.69223 -19.539981 54.840545 -48.813694 -64.646794 -396.69223 0 100700 -396.69225 -396.69225 -3.3336164 -2.0708908 -9.0628917 1.1329333 -396.69225 0 100800 -396.69226 -396.69226 0.014778534 0.023443278 0.020028058 0.00086426478 -396.69226 0 100900 -396.69226 -396.69226 0.00086897783 0.0012041352 -0.0002192115 0.0016220098 -396.69226 0 101000 -396.69226 -396.69226 -6.1575862e-09 3.5504034e-06 4.0456365e-06 -7.6145126e-06 -396.69226 0 101078 -396.69226 -396.69226 6.1704205e-08 1.4409303e-07 1.6406674e-08 2.4612908e-08 -396.69226 0 Loop time of 0.820117 on 1 procs for 435 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.692233292 -396.692255148 -396.692255148 Force two-norm initial, final = 0.0864075 1.29624e-10 Force max component initial, final = 0.0564379 1.25788e-10 Final line search alpha, max atom move = 1 1.25788e-10 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67125 | 0.67125 | 0.67125 | 0.0 | 81.85 Neigh | 0.010357 | 0.010357 | 0.010357 | 0.0 | 1.26 Comm | 0.014796 | 0.014796 | 0.014796 | 0.0 | 1.80 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.06 Other | | 0.1231 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 101078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101078 -396.69965 -396.69965 -22.908782 51.74186 -51.697985 -68.770222 -396.69965 0 101100 -396.69967 -396.69967 3.2554713 10.695337 9.4758603 -10.404783 -396.69967 0 101200 -396.69967 -396.69967 -0.0083055319 0.31847156 -0.61065664 0.26726848 -396.69967 0 101300 -396.69967 -396.69967 0.0003253451 0.00085900653 -0.00052784478 0.00064487355 -396.69967 0 101400 -396.69967 -396.69967 1.9338325e-05 2.0789347e-05 1.7836659e-05 1.9388968e-05 -396.69967 0 101500 -396.69967 -396.69967 -9.1575408e-10 -1.0458274e-08 -2.0039803e-09 9.7149921e-09 -396.69967 0 101587 -396.69967 -396.69967 1.1571328e-09 -8.0756589e-09 4.7278976e-09 6.8191597e-09 -396.69967 0 Loop time of 0.823406 on 1 procs for 509 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 = -396.699649648 -396.699674133 -396.699674133 Force two-norm initial, final = 0.088767 1.05765e-11 Force max component initial, final = 0.0600365 7.0496e-12 Final line search alpha, max atom move = 1 7.0496e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74518 | 0.74518 | 0.74518 | 0.0 | 90.50 Neigh | 0.0058053 | 0.0058053 | 0.0058053 | 0.0 | 0.71 Comm | 0.016805 | 0.016805 | 0.016805 | 0.0 | 2.04 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.07 Other | | 0.05491 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101587 -396.70728 -396.70728 -26.888453 47.120412 -54.665825 -73.119945 -396.70728 0 101600 -396.7073 -396.7073 7.6880592 9.0381923 6.600693 7.4252923 -396.7073 0 101700 -396.70731 -396.70731 0.033276961 0.2644354 -0.16525723 0.00065270648 -396.70731 0 101800 -396.70731 -396.70731 0.011624437 -0.11839802 0.10822089 0.045050441 -396.70731 0 101900 -396.70731 -396.70731 0.027606371 0.055153618 -0.0034367776 0.031102273 -396.70731 0 102000 -396.70731 -396.70731 0.00030756547 0.0022766857 -0.0016001536 0.0002461643 -396.70731 0 102100 -396.70731 -396.70731 2.4552895e-09 -5.3215479e-09 3.9710966e-09 8.7163196e-09 -396.70731 0 102124 -396.70731 -396.70731 7.3720665e-09 -4.8944425e-08 -1.5515645e-08 8.657627e-08 -396.70731 0 Loop time of 0.827351 on 1 procs for 537 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 = -396.707281438 -396.707308877 -396.707308877 Force two-norm initial, final = 0.0909458 1.21934e-10 Force max component initial, final = 0.0638322 7.55805e-11 Final line search alpha, max atom move = 1 7.55805e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71826 | 0.71826 | 0.71826 | 0.0 | 86.81 Neigh | 0.0046544 | 0.0046544 | 0.0046544 | 0.0 | 0.56 Comm | 0.017585 | 0.017585 | 0.017585 | 0.0 | 2.13 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.07 Other | | 0.08609 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102124 -396.71512 -396.71512 -31.587864 40.746735 -57.747285 -77.763043 -396.71512 0 102200 -396.71515 -396.71515 5.8201086 8.3991526 8.1127101 0.94846324 -396.71515 0 102300 -396.71515 -396.71515 2.0692672 2.905997 1.8986653 1.4031391 -396.71515 0 102400 -396.71515 -396.71515 0.16596826 -0.14865445 -0.037599324 0.68415855 -396.71515 0 102500 -396.71515 -396.71515 -0.075025883 -0.074046556 -0.06402929 -0.087001801 -396.71515 0 102600 -396.71515 -396.71515 2.1787039e-05 0.00011000123 -1.1575896e-06 -4.348252e-05 -396.71515 0 102700 -396.71515 -396.71515 7.6901789e-06 9.1082328e-06 5.9817219e-06 7.9805819e-06 -396.71515 0 102800 -396.71515 -396.71515 3.1107683e-08 5.6188742e-08 7.985657e-08 -4.2722263e-08 -396.71515 0 102855 -396.71515 -396.71515 -2.2072096e-09 -8.1912054e-09 -7.6212805e-09 9.1908572e-09 -396.71515 0 Loop time of 1.14885 on 1 procs for 731 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.715122227 -396.715153045 -396.715153045 Force two-norm initial, final = 0.0931458 1.50623e-11 Force max component initial, final = 0.0678837 8.02332e-12 Final line search alpha, max atom move = 1 8.02332e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0237 | 1.0237 | 1.0237 | 0.0 | 89.11 Neigh | 0.0088394 | 0.0088394 | 0.0088394 | 0.0 | 0.77 Comm | 0.026383 | 0.026383 | 0.026383 | 0.0 | 2.30 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.08 Other | | 0.0888 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 102855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102855 -396.72317 -396.72317 -37.102881 32.40553 -60.967604 -82.746568 -396.72317 0 102900 -396.72321 -396.72321 9.0327364 4.7216835 11.290977 11.085549 -396.72321 0 103000 -396.72321 -396.72321 -0.30412301 0.82650466 -0.79827789 -0.9405958 -396.72321 0 103100 -396.72321 -396.72321 0.13884131 -0.10349853 0.15707947 0.36294298 -396.72321 0 103200 -396.72321 -396.72321 -0.19934502 -0.18297609 -0.14003455 -0.27502443 -396.72321 0 103300 -396.72321 -396.72321 -0.00010608142 0.00033966693 0.00084805414 -0.0015059653 -396.72321 0 103400 -396.72321 -396.72321 9.1149463e-07 -2.618624e-06 9.2358764e-06 -3.8827685e-06 -396.72321 0 103500 -396.72321 -396.72321 1.9697164e-08 4.212601e-08 2.0180623e-08 -3.2151389e-09 -396.72321 0 103569 -396.72321 -396.72321 8.7000971e-09 -1.2725009e-08 4.9650609e-08 -1.0825308e-08 -396.72321 0 Loop time of 1.30807 on 1 procs for 714 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 = -396.723171969 -396.723206705 -396.723206705 Force two-norm initial, final = 0.0956679 4.60305e-11 Force max component initial, final = 0.0722319 4.33409e-11 Final line search alpha, max atom move = 1 4.33409e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1857 | 1.1857 | 1.1857 | 0.0 | 90.64 Neigh | 0.012063 | 0.012063 | 0.012063 | 0.0 | 0.92 Comm | 0.023414 | 0.023414 | 0.023414 | 0.0 | 1.79 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.07 Other | | 0.08582 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 103569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103569 -396.73144 -396.73144 -43.010674 22.996223 -64.240021 -87.788223 -396.73144 0 103600 -396.73147 -396.73147 9.5950033 10.238846 14.397207 4.1489566 -396.73147 0 103700 -396.73148 -396.73148 0.016306766 0.0044444924 0.015133061 0.029342743 -396.73148 0 103800 -396.73148 -396.73148 -0.00030451452 0.0043447224 0.0021250754 -0.0073833413 -396.73148 0 103869 -396.73148 -396.73148 0.00025900573 0.00054635746 -0.00069422156 0.00092488129 -396.73148 0 Loop time of 0.606383 on 1 procs for 300 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.731436841 -396.731475812 -396.731475812 Force two-norm initial, final = 0.0988273 1.20584e-06 Force max component initial, final = 0.0766302 8.07332e-07 Final line search alpha, max atom move = 1 8.07332e-07 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51262 | 0.51262 | 0.51262 | 0.0 | 84.54 Neigh | 0.047231 | 0.047231 | 0.047231 | 0.0 | 7.79 Comm | 0.0089121 | 0.0089121 | 0.0089121 | 0.0 | 1.47 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.05 Other | | 0.03723 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 103869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103869 -396.73992 -396.73992 -48.771175 13.666609 -67.449548 -92.530585 -396.73992 0 103900 -396.73996 -396.73996 0.60154244 -1.8130523 -4.4051433 8.0228229 -396.73996 0 104000 -396.73997 -396.73997 0.2167692 0.24886352 0.22114677 0.18029731 -396.73997 0 104100 -396.73997 -396.73997 -0.00039944836 0.00064008442 -0.00034018695 -0.0014982426 -396.73997 0 104200 -396.73997 -396.73997 3.1396522e-05 -4.6162364e-05 3.0259981e-05 0.00011009195 -396.73997 0 104300 -396.73997 -396.73997 -3.7673038e-08 -1.8616751e-08 -4.184438e-08 -5.2557983e-08 -396.73997 0 104323 -396.73997 -396.73997 4.733918e-09 -7.0776677e-10 6.0746152e-09 8.8349055e-09 -396.73997 0 Loop time of 0.866879 on 1 procs for 454 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.739924302 -396.739967448 -396.739967448 Force two-norm initial, final = 0.102588 1.57308e-11 Force max component initial, final = 0.0807665 7.71169e-12 Final line search alpha, max atom move = 1 7.71169e-12 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75735 | 0.75735 | 0.75735 | 0.0 | 87.36 Neigh | 0.0093343 | 0.0093343 | 0.0093343 | 0.0 | 1.08 Comm | 0.022913 | 0.022913 | 0.022913 | 0.0 | 2.64 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.06 Other | | 0.07664 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 104323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104323 -396.74864 -396.74864 -54.450197 4.2611828 -70.612224 -96.999549 -396.74864 0 104400 -396.74869 -396.74869 4.847522 9.9168337 4.8559951 -0.23026268 -396.74869 0 104500 -396.74869 -396.74869 -0.043619818 -0.20939212 -0.36989636 0.44842902 -396.74869 0 104600 -396.74869 -396.74869 -0.10634917 -0.38435393 0.16253842 -0.097231994 -396.74869 0 104700 -396.74869 -396.74869 0.015181721 0.041620542 -0.019183379 0.023108001 -396.74869 0 104800 -396.74869 -396.74869 -2.2983009e-05 -1.7636103e-05 -2.1520121e-05 -2.9792805e-05 -396.74869 0 104900 -396.74869 -396.74869 -1.6421904e-08 1.6701564e-07 -1.7759313e-07 -3.8688225e-08 -396.74869 0 105000 -396.74869 -396.74869 9.4979326e-10 5.641397e-10 -1.6225075e-09 3.9077476e-09 -396.74869 0 105016 -396.74869 -396.74869 -4.6129096e-09 5.3464181e-10 -1.217298e-08 -2.2003901e-09 -396.74869 0 Loop time of 1.13409 on 1 procs for 693 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 = -396.748641342 -396.748688583 -396.748688583 Force two-norm initial, final = 0.106855 1.11221e-11 Force max component initial, final = 0.0846636 1.06246e-11 Final line search alpha, max atom move = 1 1.06246e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96867 | 0.96867 | 0.96867 | 0.0 | 85.41 Neigh | 0.017458 | 0.017458 | 0.017458 | 0.0 | 1.54 Comm | 0.038504 | 0.038504 | 0.038504 | 0.0 | 3.40 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.06 Other | | 0.1086 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 105016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105016 -396.75759 -396.75759 -59.673501 -4.7264592 -73.738555 -100.55549 -396.75759 0 105100 -396.75764 -396.75764 2.106184 7.042808 -0.58268688 -0.14156904 -396.75764 0 105200 -396.75764 -396.75764 -0.49760092 -0.83253586 -0.25123145 -0.40903545 -396.75764 0 105300 -396.75764 -396.75764 -0.07631656 0.049943663 -0.054084504 -0.22480884 -396.75764 0 105400 -396.75764 -396.75764 -0.0052680557 -0.0055870874 -0.0061683442 -0.0040487354 -396.75764 0 105500 -396.75764 -396.75764 -9.9941536e-05 -5.2586207e-05 -6.1071369e-05 -0.00018616703 -396.75764 0 105600 -396.75764 -396.75764 -2.9009039e-08 3.1690203e-08 7.8072412e-09 -1.2652456e-07 -396.75764 0 105700 -396.75764 -396.75764 -6.4819836e-10 -4.5843059e-09 7.3234038e-09 -4.683693e-09 -396.75764 0 105787 -396.75764 -396.75764 -1.3350649e-09 -4.5361229e-09 2.9849562e-09 -2.4540281e-09 -396.75764 0 Loop time of 0.833912 on 1 procs for 771 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 = -396.757594415 -396.75764463 -396.75764463 Force two-norm initial, final = 0.111066 5.35793e-12 Force max component initial, final = 0.0877631 3.95879e-12 Final line search alpha, max atom move = 1 3.95879e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72186 | 0.72186 | 0.72186 | 0.0 | 86.56 Neigh | 0.008399 | 0.008399 | 0.008399 | 0.0 | 1.01 Comm | 0.027908 | 0.027908 | 0.027908 | 0.0 | 3.35 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.10 Other | | 0.07481 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 105787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105787 -396.76678 -396.76678 -62.86792 -10.682025 -76.666508 -101.25523 -396.76678 0 105800 -396.76681 -396.76681 16.744355 33.941033 16.9176 -0.62556766 -396.76681 0 105900 -396.76682 -396.76682 -1.0676678 -2.1598013 3.8035096 -4.8467116 -396.76682 0 106000 -396.76683 -396.76683 -0.29858302 0.39177671 -0.84407893 -0.44344683 -396.76683 0 106100 -396.76683 -396.76683 0.0060719015 0.27681179 -0.092705531 -0.16589055 -396.76683 0 106200 -396.76683 -396.76683 -0.00018646355 0.00027372704 0.00021588643 -0.0010490041 -396.76683 0 106300 -396.76683 -396.76683 -2.3613034e-06 2.5357391e-08 -2.0552583e-06 -5.0540092e-06 -396.76683 0 106400 -396.76683 -396.76683 2.1081127e-08 2.4754845e-08 1.7980445e-08 2.0508091e-08 -396.76683 0 106470 -396.76683 -396.76683 -2.4413648e-08 -1.0798887e-08 -4.9173934e-08 -1.3268124e-08 -396.76683 0 Loop time of 1.14779 on 1 procs for 683 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 = -396.766775625 -396.766825357 -396.766825357 Force two-norm initial, final = 0.113356 4.56451e-11 Force max component initial, final = 0.0883692 4.29144e-11 Final line search alpha, max atom move = 1 4.29144e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97358 | 0.97358 | 0.97358 | 0.0 | 84.82 Neigh | 0.016057 | 0.016057 | 0.016057 | 0.0 | 1.40 Comm | 0.033834 | 0.033834 | 0.033834 | 0.0 | 2.95 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.06 Other | | 0.1234 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 106470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106470 -396.77615 -396.77615 -64.255236 -13.770422 -79.330533 -99.664752 -396.77615 0 106500 -396.7762 -396.7762 -18.204582 -1.2241194 -38.087334 -15.302292 -396.7762 0 106600 -396.7762 -396.7762 -0.09368817 0.16503571 -0.73089969 0.28479946 -396.7762 0 106700 -396.7762 -396.7762 0.0013860269 0.0056445284 0.0010433573 -0.002529805 -396.7762 0 106800 -396.7762 -396.7762 0.00041321757 -0.00058474058 0.00076547858 0.0010589147 -396.7762 0 106900 -396.7762 -396.7762 4.9956237e-07 -1.109686e-05 2.140203e-06 1.0455344e-05 -396.7762 0 107000 -396.7762 -396.7762 1.0184797e-08 8.3665467e-09 1.1089693e-08 1.1098151e-08 -396.7762 0 107033 -396.7762 -396.7762 -7.1807188e-09 -7.4908033e-09 -5.0881679e-09 -8.9631852e-09 -396.7762 0 Loop time of 1.01183 on 1 procs for 563 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 = -396.776152851 -396.776199936 -396.776199936 Force two-norm initial, final = 0.113829 1.16534e-11 Force max component initial, final = 0.0869765 7.82201e-12 Final line search alpha, max atom move = 1 7.82201e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.918 | 0.918 | 0.918 | 0.0 | 90.73 Neigh | 0.016089 | 0.016089 | 0.016089 | 0.0 | 1.59 Comm | 0.01838 | 0.01838 | 0.01838 | 0.0 | 1.82 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.06 Other | | 0.0586 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 107033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107033 -396.78568 -396.78568 -64.375583 -14.786274 -81.735055 -96.605419 -396.78568 0 107100 -396.78572 -396.78572 1.0739815 1.1302456 0.66892091 1.4227781 -396.78572 0 107200 -396.78572 -396.78572 0.16077201 0.086015415 0.32024208 0.076058537 -396.78572 0 107300 -396.78572 -396.78572 -0.010034061 -0.010630903 -0.0095677095 -0.0099035711 -396.78572 0 107400 -396.78572 -396.78572 2.2527301e-05 0.00063066226 0.00057032483 -0.0011334052 -396.78572 0 107500 -396.78572 -396.78572 3.6297601e-09 -1.1258631e-08 -1.6820801e-08 3.8968712e-08 -396.78572 0 107600 -396.78572 -396.78572 -7.2714915e-10 3.9849793e-09 -5.0279597e-09 -1.1384671e-09 -396.78572 0 107633 -396.78572 -396.78572 8.1561037e-10 -3.6062116e-09 4.4778689e-09 1.5751739e-09 -396.78572 0 Loop time of 1.00917 on 1 procs for 600 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.785681011 -396.785724687 -396.785724687 Force two-norm initial, final = 0.113064 5.6163e-12 Force max component initial, final = 0.0843022 3.90747e-12 Final line search alpha, max atom move = 1 3.90747e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88316 | 0.88316 | 0.88316 | 0.0 | 87.51 Neigh | 0.023528 | 0.023528 | 0.023528 | 0.0 | 2.33 Comm | 0.030913 | 0.030913 | 0.030913 | 0.0 | 3.06 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.06 Other | | 0.07082 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 107633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107633 -396.79531 -396.79531 -62.870422 -13.365428 -83.881382 -91.364455 -396.79531 0 107700 -396.79534 -396.79534 -0.16051289 -0.18668639 1.0072248 -1.302077 -396.79534 0 107800 -396.79534 -396.79534 0.11109098 -0.56091174 1.2839066 -0.38972192 -396.79534 0 107900 -396.79534 -396.79534 0.28062795 -0.25811025 0.60676668 0.49322743 -396.79534 0 108000 -396.79534 -396.79534 -0.34008005 -0.28497532 -0.12894734 -0.60631749 -396.79534 0 108100 -396.79534 -396.79534 -0.00032340496 0.016949007 -0.012000249 -0.0059189735 -396.79534 0 108200 -396.79534 -396.79534 -1.3142671e-06 -2.5047107e-05 -5.89667e-06 2.7000976e-05 -396.79534 0 108300 -396.79534 -396.79534 -1.8014014e-07 -3.1822448e-06 5.2124366e-06 -2.5706121e-06 -396.79534 0 108400 -396.79534 -396.79534 -7.15505e-08 -8.5016325e-08 -1.0682552e-07 -2.2809653e-08 -396.79534 0 108500 -396.79534 -396.79534 2.4033192e-09 3.0764646e-09 1.489331e-09 2.644162e-09 -396.79534 0 108513 -396.79534 -396.79534 -2.0523472e-10 -1.7409155e-09 7.8270973e-10 3.4250158e-10 -396.79534 0 Loop time of 1.01093 on 1 procs for 880 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 = -396.795305601 -396.795344003 -396.795344003 Force two-norm initial, final = 0.110553 2.10365e-12 Force max component initial, final = 0.0797245 1.51902e-12 Final line search alpha, max atom move = 1 1.51902e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86007 | 0.86007 | 0.86007 | 0.0 | 85.08 Neigh | 0.0061326 | 0.0061326 | 0.0061326 | 0.0 | 0.61 Comm | 0.046155 | 0.046155 | 0.046155 | 0.0 | 4.57 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.09 Other | | 0.09741 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 108513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108513 -396.80495 -396.80495 -59.672021 -9.5286981 -85.754867 -83.732498 -396.80495 0 108600 -396.80498 -396.80498 -1.5373835 -0.72922222 -0.78813683 -3.0947916 -396.80498 0 108700 -396.80498 -396.80498 -0.4691114 -0.62979269 -0.14441371 -0.6331278 -396.80498 0 108800 -396.80498 -396.80498 -0.024039362 -0.047290582 -0.03043283 0.0056053257 -396.80498 0 108900 -396.80498 -396.80498 -0.00039379543 0.013869341 -0.012492672 -0.0025580557 -396.80498 0 109000 -396.80498 -396.80498 -3.3863531e-07 2.6621155e-08 6.096464e-07 -1.6521735e-06 -396.80498 0 109100 -396.80498 -396.80498 2.4515475e-10 -3.3350201e-09 1.591008e-09 2.4794763e-09 -396.80498 0 109182 -396.80498 -396.80498 1.5958342e-08 1.5048246e-08 1.8774563e-08 1.4052218e-08 -396.80498 0 Loop time of 0.788025 on 1 procs for 669 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.804953555 -396.804984748 -396.804984748 Force two-norm initial, final = 0.106332 2.47201e-11 Force max component initial, final = 0.0748258 1.63816e-11 Final line search alpha, max atom move = 1 1.63816e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69662 | 0.69662 | 0.69662 | 0.0 | 88.40 Neigh | 0.012635 | 0.012635 | 0.012635 | 0.0 | 1.60 Comm | 0.018992 | 0.018992 | 0.018992 | 0.0 | 2.41 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.08 Other | | 0.05902 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 109182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109182 -396.81454 -396.81454 -55.512077 -4.3023255 -87.342333 -74.891572 -396.81454 0 109200 -396.81456 -396.81456 22.448723 4.7955903 23.657068 38.89351 -396.81456 0 109300 -396.81456 -396.81456 1.2154202 -0.36293957 2.2637312 1.7454691 -396.81456 0 109400 -396.81456 -396.81456 0.73833387 -0.9018828 0.64639227 2.4704922 -396.81456 0 109500 -396.81456 -396.81456 0.47418931 0.39088675 0.063488166 0.96819301 -396.81456 0 109600 -396.81456 -396.81456 -0.022807809 -0.03757769 -0.038931849 0.0080861128 -396.81456 0 109700 -396.81456 -396.81456 -0.0026345569 -0.010009458 0.0056058925 -0.0035001051 -396.81456 0 109800 -396.81456 -396.81456 -0.0021958647 0.0035336342 -0.0044648179 -0.0056564103 -396.81456 0 109900 -396.81456 -396.81456 -0.00013783559 0.00015762944 0.00030495169 -0.00087608792 -396.81456 0 109989 -396.81456 -396.81456 -1.7394003e-08 -1.6604823e-08 -2.7784279e-08 -7.7929085e-09 -396.81456 0 Loop time of 0.909466 on 1 procs for 807 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.814539783 -396.814563661 -396.814563661 Force two-norm initial, final = 0.101568 3.47575e-11 Force max component initial, final = 0.0762075 2.4242e-11 Final line search alpha, max atom move = 1 2.4242e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79778 | 0.79778 | 0.79778 | 0.0 | 87.72 Neigh | 0.0058253 | 0.0058253 | 0.0058253 | 0.0 | 0.64 Comm | 0.022783 | 0.022783 | 0.022783 | 0.0 | 2.51 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.08 Other | | 0.08216 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 109989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109989 -396.82398 -396.82398 -50.926759 1.5642452 -88.637676 -65.706848 -396.82398 0 110000 -396.82399 -396.82399 19.084162 7.0490145 21.27384 28.929632 -396.82399 0 110100 -396.824 -396.824 0.65663156 1.3722711 2.1778138 -1.5801903 -396.824 0 110200 -396.824 -396.824 -0.79644138 -1.112681 0.052193905 -1.328837 -396.824 0 110300 -396.824 -396.824 -0.19447844 -0.030373455 -0.19291138 -0.3601505 -396.824 0 110400 -396.824 -396.824 -0.00096728908 0.0049390883 0.0019243712 -0.0097653267 -396.824 0 110500 -396.824 -396.824 -0.00066699346 0.0037649196 -0.010981003 0.0052151032 -396.824 0 110600 -396.824 -396.824 -0.00010402168 -0.00086030464 0.00059502493 -4.6785312e-05 -396.824 0 110700 -396.824 -396.824 -1.1993438e-05 -0.00012040368 -0.00010414294 0.0001885663 -396.824 0 110800 -396.824 -396.824 9.7298193e-09 1.4158248e-08 1.0600208e-08 4.4310018e-09 -396.824 0 110862 -396.824 -396.824 -2.420986e-09 -2.4248135e-09 1.6445606e-10 -5.0026007e-09 -396.824 0 Loop time of 1.04236 on 1 procs for 873 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 = -396.82397852 -396.823996085 -396.823996085 Force two-norm initial, final = 0.0970865 5.73862e-12 Force max component initial, final = 0.0773344 4.36459e-12 Final line search alpha, max atom move = 1 4.36459e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91082 | 0.91082 | 0.91082 | 0.0 | 87.38 Neigh | 0.0065286 | 0.0065286 | 0.0065286 | 0.0 | 0.63 Comm | 0.025773 | 0.025773 | 0.025773 | 0.0 | 2.47 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.09 Other | | 0.09809 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 110862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110862 -396.83319 -396.83319 -46.271137 7.5863393 -89.64348 -56.75627 -396.83319 0 110900 -396.8332 -396.8332 -1.9889902 -1.05627 -8.0116562 3.1009557 -396.8332 0 111000 -396.8332 -396.8332 -0.53903563 0.016408946 -1.6429164 0.0094005123 -396.8332 0 111100 -396.8332 -396.8332 -0.55283696 -0.5614597 -0.29599491 -0.80105625 -396.8332 0 111200 -396.8332 -396.8332 -0.046422842 0.0050427966 -0.2142775 0.069966183 -396.8332 0 111300 -396.8332 -396.8332 -0.00013315535 -0.0036915633 0.0015729245 0.0017191728 -396.8332 0 111303 -396.8332 -396.8332 0.00011593604 0.0013929536 -0.0047495046 0.0037043592 -396.8332 0 Loop time of 0.532888 on 1 procs for 441 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.833188781 -396.833201443 -396.833201443 Force two-norm initial, final = 0.0933553 5.40559e-06 Force max component initial, final = 0.0782091 4.14373e-06 Final line search alpha, max atom move = 1 4.14373e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47365 | 0.47365 | 0.47365 | 0.0 | 88.88 Neigh | 0.0032804 | 0.0032804 | 0.0032804 | 0.0 | 0.62 Comm | 0.013195 | 0.013195 | 0.013195 | 0.0 | 2.48 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.09 Other | | 0.04218 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 111303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111303 -396.8421 -396.8421 -41.75806 13.482809 -90.372408 -48.384582 -396.8421 0 111400 -396.84211 -396.84211 -0.28618062 1.8286435 0.11610723 -2.8032926 -396.84211 0 111500 -396.84211 -396.84211 -0.95395322 -1.3733261 -0.68402729 -0.80450625 -396.84211 0 111600 -396.84211 -396.84211 -0.19514781 -0.4685021 0.17405805 -0.29099938 -396.84211 0 111700 -396.84211 -396.84211 -0.038644463 -0.0048522939 -0.17238753 0.061306438 -396.84211 0 111800 -396.84211 -396.84211 -0.00016072361 -0.00013083935 -0.00018316971 -0.00016816175 -396.84211 0 111900 -396.84211 -396.84211 -8.1671678e-07 -1.0063913e-06 -9.0029575e-07 -5.4346335e-07 -396.84211 0 112000 -396.84211 -396.84211 7.346484e-09 -2.7432432e-08 7.2939994e-08 -2.346811e-08 -396.84211 0 112032 -396.84211 -396.84211 1.2969389e-09 2.4071865e-09 6.9340346e-09 -5.4504045e-09 -396.84211 0 Loop time of 0.889964 on 1 procs for 729 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.842097022 -396.842106169 -396.842106169 Force two-norm initial, final = 0.0905533 8.22771e-12 Force max component initial, final = 0.0788424 6.04948e-12 Final line search alpha, max atom move = 1 6.04948e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78607 | 0.78607 | 0.78607 | 0.0 | 88.33 Neigh | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.09 Comm | 0.020671 | 0.020671 | 0.020671 | 0.0 | 2.32 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.09 Other | | 0.08152 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112032 -396.85064 -396.85064 -37.503902 19.101206 -90.821302 -40.791608 -396.85064 0 112100 -396.85064 -396.85064 0.33712198 0.58309642 0.20706616 0.22120336 -396.85064 0 112200 -396.85064 -396.85064 0.0012542708 0.0083254178 -0.00632989 0.0017672845 -396.85064 0 112300 -396.85064 -396.85064 2.2201375e-05 6.4235306e-05 -3.2651636e-05 3.5020454e-05 -396.85064 0 112400 -396.85064 -396.85064 2.4170258e-08 4.4277396e-07 4.2167338e-07 -7.9193657e-07 -396.85064 0 112428 -396.85064 -396.85064 6.9277625e-06 5.1470081e-06 6.2767458e-06 9.3595336e-06 -396.85064 0 Loop time of 0.373032 on 1 procs for 396 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 = -396.850638164 -396.850644957 -396.850644957 Force two-norm initial, final = 0.0886523 1.084e-08 Force max component initial, final = 0.0792317 8.16504e-09 Final line search alpha, max atom move = 1 8.16504e-09 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32915 | 0.32915 | 0.32915 | 0.0 | 88.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010342 | 0.010342 | 0.010342 | 0.0 | 2.77 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.10 Other | | 0.03307 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112428 -396.85876 -396.85876 -33.564203 24.379348 -91.017793 -34.054163 -396.85876 0 112500 -396.85876 -396.85876 -0.02720626 0.052950959 -0.16163236 0.027062626 -396.85876 0 112600 -396.85876 -396.85876 0.079078664 0.12338232 0.059334191 0.05451948 -396.85876 0 112700 -396.85876 -396.85876 -4.2716124e-05 1.3020193e-05 -1.3257142e-05 -0.00012791142 -396.85876 0 112800 -396.85876 -396.85876 4.0840855e-08 1.0661624e-06 -9.4875111e-07 5.1112718e-09 -396.85876 0 112900 -396.85876 -396.85876 -1.4502934e-08 -1.7967545e-08 -9.2880992e-09 -1.6253159e-08 -396.85876 0 112914 -396.85876 -396.85876 2.3038746e-09 3.0873498e-10 2.0993717e-09 4.503517e-09 -396.85876 0 Loop time of 0.584292 on 1 procs for 486 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.858755681 -396.858761005 -396.858761005 Force two-norm initial, final = 0.0875277 6.59506e-12 Force max component initial, final = 0.079401 3.92866e-12 Final line search alpha, max atom move = 1 3.92866e-12 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52956 | 0.52956 | 0.52956 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012746 | 0.012746 | 0.012746 | 0.0 | 2.18 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.08 Other | | 0.0414 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112914 -396.8664 -396.8664 -29.948618 29.312339 -90.971948 -28.186246 -396.8664 0 113000 -396.86641 -396.86641 -0.06478231 0.27148532 -0.28378315 -0.18204911 -396.86641 0 113100 -396.86641 -396.86641 -0.0089021626 -0.0029886877 -0.013220964 -0.010496836 -396.86641 0 113200 -396.86641 -396.86641 -0.014331205 -0.016528202 -0.011227033 -0.01523838 -396.86641 0 113248 -396.86641 -396.86641 -0.055815236 -0.041453647 -0.11084755 -0.015144512 -396.86641 0 Loop time of 0.33088 on 1 procs for 334 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 = -396.866401239 -396.866405717 -396.866405717 Force two-norm initial, final = 0.0870033 0.000106254 Force max component initial, final = 0.0793592 9.67009e-05 Final line search alpha, max atom move = 1 9.67009e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29097 | 0.29097 | 0.29097 | 0.0 | 87.94 Neigh | 0.0012789 | 0.0012789 | 0.0012789 | 0.0 | 0.39 Comm | 0.0090246 | 0.0090246 | 0.0090246 | 0.0 | 2.73 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.10 Other | | 0.02923 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113248 -396.87353 -396.87353 -26.696637 33.88857 -90.81052 -23.167959 -396.87353 0 113300 -396.87354 -396.87354 -0.076528324 0.77654275 -0.82650232 -0.1796254 -396.87354 0 113400 -396.87354 -396.87354 0.00059430541 -0.037574279 0.0065967937 0.032760401 -396.87354 0 113500 -396.87354 -396.87354 5.2815516e-05 0.0019868086 -0.00335524 0.0015268779 -396.87354 0 113600 -396.87354 -396.87354 0.0001817725 6.4258575e-05 0.0002162407 0.00026481822 -396.87354 0 113700 -396.87354 -396.87354 6.1767331e-09 3.3294008e-09 7.4681864e-09 7.7326121e-09 -396.87354 0 113735 -396.87354 -396.87354 -8.8855228e-10 -3.3146047e-09 1.0297052e-09 -3.8075734e-10 -396.87354 0 Loop time of 0.466704 on 1 procs for 487 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.873534095 -396.87353814 -396.87353814 Force two-norm initial, final = 0.0869893 4.16463e-12 Force max component initial, final = 0.0792167 2.89126e-12 Final line search alpha, max atom move = 1 2.89126e-12 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41184 | 0.41184 | 0.41184 | 0.0 | 88.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013099 | 0.013099 | 0.013099 | 0.0 | 2.81 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.10 Other | | 0.04117 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113735 -396.88012 -396.88012 -23.609973 38.278987 -90.21752 -18.891386 -396.88012 0 113800 -396.88012 -396.88012 -0.01702891 0.040913184 -0.024777382 -0.067222533 -396.88012 0 113900 -396.88012 -396.88012 -0.013371857 0.017727217 -0.060698752 0.0028559651 -396.88012 0 114000 -396.88012 -396.88012 -0.00011028328 -0.00047413569 5.1068046e-05 9.2217804e-05 -396.88012 0 114100 -396.88012 -396.88012 4.2123212e-06 0.00013184718 -0.00012261214 3.4019301e-06 -396.88012 0 114178 -396.88012 -396.88012 -2.0306669e-09 -1.9980648e-08 5.9304827e-09 7.958164e-09 -396.88012 0 Loop time of 0.581416 on 1 procs for 443 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.88012041 -396.880124263 -396.880124263 Force two-norm initial, final = 0.0871104 3.08107e-11 Force max component initial, final = 0.078698 1.74284e-11 Final line search alpha, max atom move = 1 1.74284e-11 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51819 | 0.51819 | 0.51819 | 0.0 | 89.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012003 | 0.012003 | 0.012003 | 0.0 | 2.06 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.08 Other | | 0.05068 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114178 -396.88613 -396.88613 -20.817053 42.413267 -89.542568 -15.321856 -396.88613 0 114200 -396.88614 -396.88614 -0.34992913 -0.14797342 -0.53249375 -0.3693202 -396.88614 0 114300 -396.88614 -396.88614 -0.015467209 -0.19154817 -0.15526558 0.30041212 -396.88614 0 114400 -396.88614 -396.88614 0.0018325239 0.0086665517 -0.017240853 0.014071873 -396.88614 0 114500 -396.88614 -396.88614 -0.002264365 -0.0040285076 -0.0096638594 0.006899272 -396.88614 0 114600 -396.88614 -396.88614 -4.6004437e-05 -5.6720813e-05 -3.4985632e-05 -4.6306866e-05 -396.88614 0 114662 -396.88614 -396.88614 -1.9946609e-08 -4.0471085e-07 -8.2696639e-08 4.2756766e-07 -396.88614 0 Loop time of 0.697777 on 1 procs for 484 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.886132473 -396.886136274 -396.886136274 Force two-norm initial, final = 0.0875014 5.34707e-10 Force max component initial, final = 0.0781079 3.72962e-10 Final line search alpha, max atom move = 1 3.72962e-10 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61257 | 0.61257 | 0.61257 | 0.0 | 87.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025899 | 0.025899 | 0.025899 | 0.0 | 3.71 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.07 Other | | 0.05872 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114662 -396.89155 -396.89155 -18.219886 46.387023 -88.692037 -12.354643 -396.89155 0 114700 -396.89155 -396.89155 1.2161857 0.94745273 1.4885421 1.2125621 -396.89155 0 114800 -396.89155 -396.89155 -0.13590962 -0.033107351 0.0054191386 -0.38004065 -396.89155 0 114900 -396.89155 -396.89155 -0.0022731061 0.018183772 -0.014448523 -0.010554568 -396.89155 0 115000 -396.89155 -396.89155 0.0068962667 0.01678909 -0.00097891737 0.0048786276 -396.89155 0 115091 -396.89155 -396.89155 1.4969449e-07 2.4557907e-05 8.7542248e-06 -3.2863049e-05 -396.89155 0 Loop time of 0.629462 on 1 procs for 429 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 = -396.891547992 -396.891551803 -396.891551803 Force two-norm initial, final = 0.0880173 3.93068e-08 Force max component initial, final = 0.0773649 2.86657e-08 Final line search alpha, max atom move = 1 2.86657e-08 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55986 | 0.55986 | 0.55986 | 0.0 | 88.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023055 | 0.023055 | 0.023055 | 0.0 | 3.66 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.06 Other | | 0.04609 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115091 -396.89635 -396.89635 -15.78136 50.242092 -87.68323 -9.902941 -396.89635 0 115100 -396.89635 -396.89635 0.85933627 1.3373271 0.35309109 0.88759064 -396.89635 0 115200 -396.89635 -396.89635 -0.0019330871 -0.027407575 -0.0075041189 0.029112432 -396.89635 0 115300 -396.89635 -396.89635 -0.0055818508 -0.0049084224 -0.012347695 0.00051056524 -396.89635 0 115400 -396.89635 -396.89635 -0.00015656447 0.00015021627 -0.00013541749 -0.00048449219 -396.89635 0 115500 -396.89635 -396.89635 1.2825695e-07 3.6746172e-06 -4.0591221e-06 7.6927574e-07 -396.89635 0 115522 -396.89635 -396.89635 -5.5028528e-08 -4.9256998e-08 -3.9258245e-08 -7.6570341e-08 -396.89635 0 Loop time of 0.830197 on 1 procs for 431 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.896349329 -396.896353171 -396.896353171 Force two-norm initial, final = 0.0886181 8.73337e-11 Force max component initial, final = 0.076484 6.67897e-11 Final line search alpha, max atom move = 1 6.67897e-11 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70269 | 0.70269 | 0.70269 | 0.0 | 84.64 Neigh | 0.0012891 | 0.0012891 | 0.0012891 | 0.0 | 0.16 Comm | 0.011658 | 0.011658 | 0.011658 | 0.0 | 1.40 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.05 Other | | 0.114 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115522 -396.90052 -396.90052 -13.469144 54.008462 -86.533406 -7.8824875 -396.90052 0 115600 -396.90053 -396.90053 -0.0090573076 0.026580981 -0.19000461 0.13625171 -396.90053 0 115700 -396.90053 -396.90053 -0.0034585664 -0.0053702951 -0.00098391933 -0.0040214849 -396.90053 0 115800 -396.90053 -396.90053 -6.7016321e-05 -0.00014266496 6.8463428e-05 -0.00012684743 -396.90053 0 115900 -396.90053 -396.90053 1.8882587e-08 -2.2006246e-06 -2.1815841e-06 4.4388566e-06 -396.90053 0 116000 -396.90053 -396.90053 -7.3484506e-10 -2.0637803e-09 -6.4556765e-10 5.0481278e-10 -396.90053 0 116027 -396.90053 -396.90053 -2.3770204e-10 1.0261282e-09 2.9752999e-09 -4.7145342e-09 -396.90053 0 Loop time of 0.833742 on 1 procs for 505 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 = -396.900522761 -396.900526635 -396.900526635 Force two-norm initial, final = 0.0892821 5.25647e-12 Force max component initial, final = 0.0754802 4.11229e-12 Final line search alpha, max atom move = 1 4.11229e-12 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73705 | 0.73705 | 0.73705 | 0.0 | 88.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023009 | 0.023009 | 0.023009 | 0.0 | 2.76 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.06 Other | | 0.07309 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116027 -396.90406 -396.90406 -11.248711 57.715314 -85.259541 -6.2019052 -396.90406 0 116100 -396.90406 -396.90406 -0.038758689 -0.51798963 0.42270764 -0.020994069 -396.90406 0 116200 -396.90406 -396.90406 -0.0044394204 0.0018170332 -0.0051548501 -0.0099804445 -396.90406 0 116300 -396.90406 -396.90406 -0.014959435 -0.0054680626 -0.027104187 -0.012306056 -396.90406 0 116400 -396.90406 -396.90406 -2.7904216e-05 0.00038629386 0.00040685019 -0.00087685669 -396.90406 0 116500 -396.90406 -396.90406 -9.1163731e-09 1.2472783e-07 -3.9576779e-08 -1.1250017e-07 -396.90406 0 116577 -396.90406 -396.90406 1.8614331e-08 3.6994495e-08 1.0766968e-08 8.0815311e-09 -396.90406 0 Loop time of 0.514837 on 1 procs for 550 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 = -396.904057762 -396.904061664 -396.904061664 Force two-norm initial, final = 0.0900033 3.45726e-11 Force max component initial, final = 0.0743683 3.22668e-11 Final line search alpha, max atom move = 1 3.22668e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45483 | 0.45483 | 0.45483 | 0.0 | 88.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014215 | 0.014215 | 0.014215 | 0.0 | 2.76 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.10 Other | | 0.04517 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116577 -396.90695 -396.90695 -9.0894835 61.382063 -83.878698 -4.7718158 -396.90695 0 116600 -396.90695 -396.90695 -0.33131143 0.84283074 -2.199944 0.36317899 -396.90695 0 116700 -396.90695 -396.90695 0.016722526 -0.041084982 0.091969018 -0.00071645655 -396.90695 0 116800 -396.90695 -396.90695 -0.035907609 -0.057269233 -0.055717364 0.0052637703 -396.90695 0 116900 -396.90695 -396.90695 -0.0089391846 -0.014493959 -0.047088493 0.034764898 -396.90695 0 117000 -396.90695 -396.90695 3.8337137e-06 -1.2546604e-05 9.125285e-06 1.492246e-05 -396.90695 0 117100 -396.90695 -396.90695 -7.9921768e-09 -9.9162459e-09 -3.9883994e-08 2.5823709e-08 -396.90695 0 117125 -396.90695 -396.90695 -2.2076988e-09 -9.9613525e-09 1.6909385e-09 1.6473175e-09 -396.90695 0 Loop time of 0.549431 on 1 procs for 548 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 = -396.906946334 -396.906950261 -396.906950261 Force two-norm initial, final = 0.0907839 1.2536e-11 Force max component initial, final = 0.0731633 8.68828e-12 Final line search alpha, max atom move = 1 8.68828e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48329 | 0.48329 | 0.48329 | 0.0 | 87.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015344 | 0.015344 | 0.015344 | 0.0 | 2.79 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.10 Other | | 0.05011 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117125 -396.90918 -396.90918 -6.9644452 65.018675 -82.40718 -3.5048302 -396.90918 0 117200 -396.90919 -396.90919 -0.27607507 -0.1105501 -0.71043886 -0.0072362465 -396.90919 0 117300 -396.90919 -396.90919 0.0073713688 -0.043085343 0.047971391 0.017228059 -396.90919 0 117318 -396.90919 -396.90919 0.0087265972 0.010475042 0.0071646104 0.0085401389 -396.90919 0 Loop time of 0.406505 on 1 procs for 193 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.909182372 -396.909186329 -396.909186329 Force two-norm initial, final = 0.0916285 1.44792e-05 Force max component initial, final = 0.0718793 9.13626e-06 Final line search alpha, max atom move = 1 9.13626e-06 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34016 | 0.34016 | 0.34016 | 0.0 | 83.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056963 | 0.0056963 | 0.0056963 | 0.0 | 1.40 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.05 Other | | 0.0604 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117318 -396.91076 -396.91076 -4.8422321 68.637249 -80.853977 -2.3099678 -396.91076 0 117400 -396.91077 -396.91077 0.68953159 0.22666614 0.88611614 0.95581248 -396.91077 0 117500 -396.91077 -396.91077 -0.0031348567 -0.0019371295 -0.004269919 -0.0031975215 -396.91077 0 117600 -396.91077 -396.91077 0.00039526571 0.00039133241 0.00031685388 0.00047761084 -396.91077 0 117700 -396.91077 -396.91077 4.3690532e-07 3.8238374e-07 3.4709635e-07 5.8123586e-07 -396.91077 0 117800 -396.91077 -396.91077 4.6017118e-10 -7.6262121e-09 4.7060362e-09 4.3006895e-09 -396.91077 0 117882 -396.91077 -396.91077 -1.3096346e-08 -1.9666245e-08 -1.5996125e-08 -3.6266671e-09 -396.91077 0 Loop time of 1.19619 on 1 procs for 564 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.910761058 -396.910765057 -396.910765057 Force two-norm initial, final = 0.0925431 2.49279e-11 Force max component initial, final = 0.0705242 1.71527e-11 Final line search alpha, max atom move = 1 1.71527e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0814 | 1.0814 | 1.0814 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017072 | 0.017072 | 0.017072 | 0.0 | 1.43 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.05 Other | | 0.097 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117882 -396.91168 -396.91168 -2.7307928 72.198607 -79.255923 -1.1350622 -396.91168 0 117900 -396.91168 -396.91168 -0.1093241 -0.19879036 -0.18247425 0.053292331 -396.91168 0 118000 -396.91168 -396.91168 -9.0027321e-05 0.0086767703 -0.0057396236 -0.0032072286 -396.91168 0 118100 -396.91168 -396.91168 0.00056459593 0.00052917319 0.00038215991 0.0007824547 -396.91168 0 118200 -396.91168 -396.91168 4.7812249e-06 1.2899434e-05 -6.89062e-07 2.1333025e-06 -396.91168 0 118300 -396.91168 -396.91168 -8.3572139e-08 1.0782219e-07 -2.1817936e-07 -1.4035925e-07 -396.91168 0 118360 -396.91168 -396.91168 7.8680318e-09 -2.0271035e-09 1.4450905e-08 1.1180294e-08 -396.91168 0 Loop time of 1.01213 on 1 procs for 478 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.911678295 -396.911682355 -396.911682355 Force two-norm initial, final = 0.0935262 1.68563e-11 Force max component initial, final = 0.0691301 1.26054e-11 Final line search alpha, max atom move = 1 1.26054e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89831 | 0.89831 | 0.89831 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014089 | 0.014089 | 0.014089 | 0.0 | 1.39 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.05 Other | | 0.09907 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118360 -396.91193 -396.91193 -0.59163063 75.716152 -77.606692 0.11564833 -396.91193 0 118400 -396.91193 -396.91193 0.14752659 0.55700321 -0.24779706 0.13337363 -396.91193 0 118500 -396.91193 -396.91193 0.015527414 0.016409116 0.010053945 0.020119181 -396.91193 0 118600 -396.91193 -396.91193 0.00021173214 4.3059258e-05 0.0017333682 -0.0011412311 -396.91193 0 118700 -396.91193 -396.91193 3.5290396e-07 8.9394501e-06 -1.1851383e-05 3.9706446e-06 -396.91193 0 118800 -396.91193 -396.91193 -2.3383095e-08 -1.7015856e-08 -3.1045003e-08 -2.2088426e-08 -396.91193 0 118863 -396.91193 -396.91193 -7.108662e-09 -4.3609097e-09 -7.0607536e-09 -9.9043228e-09 -396.91193 0 Loop time of 0.73358 on 1 procs for 503 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.911930187 -396.911934331 -396.911934331 Force two-norm initial, final = 0.0945765 1.18058e-11 Force max component initial, final = 0.0676914 8.63891e-12 Final line search alpha, max atom move = 1 8.63891e-12 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6456 | 0.6456 | 0.6456 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016998 | 0.016998 | 0.016998 | 0.0 | 2.32 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.08 Other | | 0.07029 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:02:59 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63903 3.63903 3.63903 Created orthogonal box = (0 0 0) to (4.45688 2.57318 121.858) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.94251 5.14637 6.30298 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 1 31 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -396.06213 -396.06213 151.36232 -1703.4517 -1703.4517 3860.9903 -396.06213 0 100 -396.21761 -396.21761 215.60173 277.81328 130.46538 238.52653 -396.21761 0 200 -396.22213 -396.22213 -16.627011 1.6112543 6.942244 -58.43453 -396.22213 0 300 -396.22377 -396.22377 490.9937 449.79632 622.79021 400.39459 -396.22377 0 400 -396.80626 -396.80626 1934.5084 1471.4547 1936.0064 2396.0641 -396.80626 0 500 -396.92542 -396.92542 -252.19168 332.46383 -284.62634 -804.41252 -396.92542 0 600 -396.9875 -396.9875 -177.83145 187.5893 155.07044 -876.15408 -396.9875 0 700 -397.00134 -397.00134 -55.428936 -18.54086 -79.869759 -67.876189 -397.00134 0 800 -397.00787 -397.00787 165.65973 253.61847 371.35845 -127.99772 -397.00787 0 900 -397.01127 -397.01127 -21.111515 -110.94009 32.126771 15.478776 -397.01127 0 1000 -397.01446 -397.01446 -5.0342855 44.219525 29.390337 -88.712718 -397.01446 0 1100 -397.01505 -397.01505 -33.308331 -42.887248 -52.059707 -4.9780383 -397.01505 0 1200 -397.01532 -397.01532 -14.347218 -20.318017 -20.243418 -2.4802177 -397.01532 0 1300 -397.01541 -397.01541 -24.194646 -17.290671 -39.311378 -15.981889 -397.01541 0 1400 -397.01555 -397.01555 -27.364281 -40.780584 -33.000617 -8.3116424 -397.01555 0 1500 -397.01585 -397.01585 18.482151 25.624011 -3.4743901 33.296831 -397.01585 0 1600 -397.01588 -397.01588 7.9525549 12.764762 11.580535 -0.4876327 -397.01588 0 1700 -397.0159 -397.0159 9.7058419 17.162396 9.687381 2.2677484 -397.0159 0 1800 -397.01594 -397.01594 -3.1552688 0.35279848 -1.0452453 -8.7733595 -397.01594 0 1900 -397.01594 -397.01594 -0.65910528 -0.22173092 -0.49435617 -1.2612288 -397.01594 0 2000 -397.01594 -397.01594 -0.29245538 -1.0198234 1.3637247 -1.2212674 -397.01594 0 2100 -397.01594 -397.01594 -0.007293688 0.020471637 -0.056596587 0.014243886 -397.01594 0 2200 -397.01594 -397.01594 0.08445767 0.13024427 0.14157226 -0.018443519 -397.01594 0 2300 -397.01594 -397.01594 0.00054585093 0.0029626776 -0.00069866467 -0.00062646016 -397.01594 0 2400 -397.01594 -397.01594 -0.0014385555 -0.0014602305 -0.0014089098 -0.0014465261 -397.01594 0 2500 -397.01594 -397.01594 3.8972079e-05 0.00063147788 0.0003836124 -0.00089817405 -397.01594 0 2600 -397.01594 -397.01594 -0.00021665282 -0.00036904765 -6.1870936e-05 -0.00021903986 -397.01594 0 2700 -397.01594 -397.01594 -5.6816329e-07 -2.0152714e-06 -1.7253526e-06 2.0361341e-06 -397.01594 0 2800 -397.01594 -397.01594 5.5154085e-08 4.1206011e-08 5.9224129e-08 6.5032115e-08 -397.01594 0 2900 -397.01594 -397.01594 -1.6000014e-09 -4.2238097e-09 1.3005017e-09 -1.8766962e-09 -397.01594 0 3000 -397.01594 -397.01594 -7.2014106e-11 -2.6998191e-09 7.5452479e-09 -5.0614712e-09 -397.01594 0 3008 -397.01594 -397.01594 -3.1730393e-09 -3.7318782e-09 -5.106206e-09 -6.8103373e-10 -397.01594 0 Loop time of 6.49352 on 1 procs for 3008 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.062125924 -397.015940995 -397.015940995 Force two-norm initial, final = 4.27357 5.79074e-12 Force max component initial, final = 3.36778 4.46702e-12 Final line search alpha, max atom move = 1 4.46702e-12 Iterations, force evaluations = 3008 6016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7843 | 4.7843 | 4.7843 | 0.0 | 73.68 Neigh | 1.0172 | 1.0172 | 1.0172 | 0.0 | 15.67 Comm | 0.21165 | 0.21165 | 0.21165 | 0.0 | 3.26 Output | 0.013222 | 0.013222 | 0.013222 | 0.0 | 0.20 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4671 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19687 ave 19687 max 19687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19687 Ave neighs/atom = 169.716 Neighbor list builds = 1054 Dangerous builds = 605 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3008 -396.95467 -396.95467 -66.561444 -3727.979 3433.007 95.287663 -396.95467 0 3100 -396.97454 -396.97454 -25.48716 -35.689141 7.8688794 -48.641218 -396.97454 0 3200 -396.97499 -396.97499 0.090496216 22.191014 8.7522608 -30.671786 -396.97499 0 3300 -396.97516 -396.97516 -2.1716792 30.487003 -18.267241 -18.734799 -396.97516 0 3400 -396.97531 -396.97531 -1.2627504 -0.070306229 -4.4760137 0.75806863 -396.97531 0 3500 -396.97535 -396.97535 -1.1698175 -0.73618185 -4.6005914 1.8273209 -396.97535 0 3600 -396.97541 -396.97541 -0.4709786 3.4504362 -4.0213114 -0.84206057 -396.97541 0 3700 -396.97542 -396.97542 -3.3722006 -5.6511402 -6.7896662 2.3242047 -396.97542 0 3800 -396.97542 -396.97542 -0.86435074 -1.1643475 -0.69944859 -0.72925616 -396.97542 0 3900 -396.97542 -396.97542 -2.4554196 -1.0487973 -6.5464283 0.22896688 -396.97542 0 4000 -396.97542 -396.97542 -1.5543586 -0.92397882 -3.4578576 -0.28123947 -396.97542 0 4100 -396.97542 -396.97542 -0.11138747 0.027745296 -0.02359116 -0.33831655 -396.97542 0 4200 -396.97542 -396.97542 0.053075818 0.058664549 -0.005625582 0.10618849 -396.97542 0 4300 -396.97542 -396.97542 0.92571869 1.1273062 0.59693746 1.0529124 -396.97542 0 4400 -396.97542 -396.97542 -0.13523699 -0.077957544 -0.10421242 -0.22354102 -396.97542 0 4500 -396.97542 -396.97542 0.0086236842 0.0096919597 0.019901395 -0.003722302 -396.97542 0 4600 -396.97542 -396.97542 0.014880154 0.0092384936 -0.0041906103 0.039592578 -396.97542 0 4700 -396.97542 -396.97542 -0.0016544725 -0.0017898266 -0.001226891 -0.0019467 -396.97542 0 4800 -396.97542 -396.97542 0.0012983443 0.001314484 0.0012689717 0.001311577 -396.97542 0 4900 -396.97542 -396.97542 -1.2738327e-09 2.0684744e-06 -2.1663925e-06 9.4096634e-08 -396.97542 0 5000 -396.97542 -396.97542 -1.8922277e-08 1.6013503e-07 -3.9434077e-07 1.7743891e-07 -396.97542 0 5100 -396.97542 -396.97542 4.0065709e-09 1.2773546e-09 1.7845141e-09 8.9578442e-09 -396.97542 0 5200 -396.97542 -396.97542 -2.7305483e-09 -7.8900623e-09 -1.9921814e-09 1.6905988e-09 -396.97542 0 5300 -396.97542 -396.97542 2.1337456e-10 -1.5565344e-08 6.2037348e-08 -4.583188e-08 -396.97542 0 5400 -396.97542 -396.97542 7.5001719e-09 5.1757574e-09 7.7253667e-09 9.5993915e-09 -396.97542 0 5493 -396.97542 -396.97542 -1.2384216e-09 -1.6838067e-09 -3.0338791e-09 1.0024212e-09 -396.97542 0 Loop time of 4.02883 on 1 procs for 2485 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 = -396.95466648 -396.975421682 -396.975421682 Force two-norm initial, final = 4.42572 3.92051e-12 Force max component initial, final = 3.25235 2.63922e-12 Final line search alpha, max atom move = 1 2.63922e-12 Iterations, force evaluations = 2485 4970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4104 | 3.4104 | 3.4104 | 0.0 | 84.65 Neigh | 0.15056 | 0.15056 | 0.15056 | 0.0 | 3.74 Comm | 0.11976 | 0.11976 | 0.11976 | 0.0 | 2.97 Output | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3474 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 216 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5493 -396.62415 -396.62415 1000.8817 -2009.127 2915.012 2096.7602 -396.62415 0 5500 -396.63867 -396.63867 -80.469555 -183.9788 40.575387 -98.005257 -396.63867 0 5600 -396.64597 -396.64597 -20.653868 -120.03002 17.566457 40.501961 -396.64597 0 5700 -396.6463 -396.6463 26.391805 30.710955 48.205587 0.258874 -396.6463 0 5800 -396.64631 -396.64631 0.58407171 1.0746721 -1.9759282 2.6534712 -396.64631 0 5900 -396.64631 -396.64631 0.87834166 0.96820334 1.6565953 0.010226379 -396.64631 0 6000 -396.64631 -396.64631 0.28874052 0.020108621 0.032829801 0.81328313 -396.64631 0 6100 -396.64631 -396.64631 0.25449117 -0.11820057 0.58978905 0.29188504 -396.64631 0 6200 -396.64631 -396.64631 0.016300855 0.31734166 -0.29341092 0.024971821 -396.64631 0 6291 -396.64631 -396.64631 -7.0294909e-07 3.3105048e-05 -3.0341997e-05 -4.871899e-06 -396.64631 0 Loop time of 1.56416 on 1 procs for 798 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 = -396.624147693 -396.646314838 -396.646314838 Force two-norm initial, final = 3.61132 1.94882e-07 Force max component initial, final = 2.54284 4.54129e-08 Final line search alpha, max atom move = 1 4.54129e-08 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1831 | 1.1831 | 1.1831 | 0.0 | 75.64 Neigh | 0.18195 | 0.18195 | 0.18195 | 0.0 | 11.63 Comm | 0.05161 | 0.05161 | 0.05161 | 0.0 | 3.30 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.05 Other | | 0.1465 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 170 Dangerous builds = 91 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6291 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6291 -396.64602 -396.64602 -1.8105861 -2.40676 -3.5692777 0.54427933 -396.64602 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 6291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6291 -396.64602 -396.64602 -1.8105861 -2.40676 -3.5692777 0.54427933 -396.64602 0 6300 -396.64602 -396.64602 0.35807463 0.96083484 0.32288489 -0.20949583 -396.64602 0 6400 -396.64602 -396.64602 0.063333862 -0.083169742 0.10683606 0.16633527 -396.64602 0 6500 -396.64602 -396.64602 -0.0012701029 0.015304177 -0.011809337 -0.0073051481 -396.64602 0 6600 -396.64602 -396.64602 3.2867784e-05 3.452686e-05 -0.00088241588 0.00094649238 -396.64602 0 6700 -396.64602 -396.64602 1.932971e-08 1.433951e-07 -8.2841051e-08 -2.5649212e-09 -396.64602 0 6800 -396.64602 -396.64602 -2.146434e-08 7.3730633e-08 -5.8181351e-08 -7.9942302e-08 -396.64602 0 6900 -396.64602 -396.64602 -1.402526e-08 -1.2932428e-08 -2.8276476e-08 -8.668775e-10 -396.64602 0 6913 -396.64602 -396.64602 -4.9521325e-09 1.1112718e-08 -7.3351292e-09 -1.8633986e-08 -396.64602 0 Loop time of 0.672125 on 1 procs for 622 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 = -396.64602267 -396.646022782 -396.646022782 Force two-norm initial, final = 0.00390333 2.01035e-11 Force max component initial, final = 0.00311669 1.62711e-11 Final line search alpha, max atom move = 1 1.62711e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60273 | 0.60273 | 0.60273 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016398 | 0.016398 | 0.016398 | 0.0 | 2.44 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.08 Other | | 0.05229 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6913 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6913 -396.64586 -396.64586 -1.9404339 -1.1151929 -4.2823583 -0.42375068 -396.64586 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 6913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6913 -396.64586 -396.64586 -1.9404339 -1.1151929 -4.2823583 -0.42375068 -396.64586 0 7000 -396.64586 -396.64586 0.064709937 0.078408485 0.066357616 0.049363708 -396.64586 0 7100 -396.64586 -396.64586 0.0079289078 0.005077259 0.010636816 0.008072648 -396.64586 0 7200 -396.64586 -396.64586 0.00013901476 0.00052432748 -8.1182908e-05 -2.6100289e-05 -396.64586 0 7300 -396.64586 -396.64586 3.0766998e-08 1.6470866e-07 3.0459691e-07 -3.7700457e-07 -396.64586 0 7400 -396.64586 -396.64586 3.9460806e-07 4.9570319e-07 3.2695658e-07 3.6116442e-07 -396.64586 0 7500 -396.64586 -396.64586 -8.0344719e-09 -1.1259086e-08 -6.1659274e-10 -1.2227737e-08 -396.64586 0 7575 -396.64586 -396.64586 1.1275898e-09 4.9968735e-09 3.9442849e-09 -5.5583889e-09 -396.64586 0 Loop time of 0.824461 on 1 procs for 662 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.645863712 -396.645863841 -396.645863841 Force two-norm initial, final = 0.00401915 7.6416e-12 Force max component initial, final = 0.00373935 4.85357e-12 Final line search alpha, max atom move = 1 4.85357e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74425 | 0.74425 | 0.74425 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0186 | 0.0186 | 0.0186 | 0.0 | 2.26 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.08 Other | | 0.06084 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7575 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7575 -396.64584 -396.64584 -2.0731334 0.17506398 -4.9962874 -1.3981769 -396.64584 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 7575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7575 -396.64584 -396.64584 -2.0731334 0.17506398 -4.9962874 -1.3981769 -396.64584 0 7600 -396.64584 -396.64584 -0.71382274 -0.35344769 -0.9954544 -0.79256613 -396.64584 0 7700 -396.64584 -396.64584 -0.0063562567 -0.019749545 -0.0099555068 0.010636281 -396.64584 0 7800 -396.64584 -396.64584 0.00074354023 0.0012958092 -0.0031730126 0.0041078241 -396.64584 0 7900 -396.64584 -396.64584 0.0018864291 0.002273912 0.001451334 0.0019340415 -396.64584 0 8000 -396.64584 -396.64584 2.7474448e-06 -5.0816095e-06 -3.9360732e-06 1.7260017e-05 -396.64584 0 8100 -396.64584 -396.64584 5.616095e-08 5.5148379e-08 7.2123899e-08 4.1210573e-08 -396.64584 0 8180 -396.64584 -396.64584 7.8065888e-10 -1.0078972e-09 1.2043805e-09 2.1454934e-09 -396.64584 0 Loop time of 0.680164 on 1 procs for 605 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.645837595 -396.64583775 -396.64583775 Force two-norm initial, final = 0.00468075 2.71943e-12 Force max component initial, final = 0.00436274 1.87343e-12 Final line search alpha, max atom move = 1 1.87343e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5952 | 0.5952 | 0.5952 | 0.0 | 87.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029543 | 0.029543 | 0.029543 | 0.0 | 4.34 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.09 Other | | 0.0547 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8180 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8180 -396.64594 -396.64594 -2.2090409 1.4623008 -5.7107851 -2.3786385 -396.64594 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 8180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8180 -396.64594 -396.64594 -2.2090409 1.4623008 -5.7107851 -2.3786385 -396.64594 0 8200 -396.64594 -396.64594 0.080134297 0.35982634 -1.3529834 1.2335599 -396.64594 0 8298 -396.64594 -396.64594 -0.063245092 -0.079432204 -0.037649098 -0.072653973 -396.64594 0 Loop time of 0.105265 on 1 procs for 118 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 = -396.645943884 -396.645944076 -396.645944076 Force two-norm initial, final = 0.00570261 0.000100672 Force max component initial, final = 0.00498663 6.93595e-05 Final line search alpha, max atom move = 1 6.93595e-05 Iterations, force evaluations = 118 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092712 | 0.092712 | 0.092712 | 0.0 | 88.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029757 | 0.0029757 | 0.0029757 | 0.0 | 2.83 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.11 Other | | 0.009448 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8298 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8298 -396.64587 -396.64587 1.0572564 -0.973306 2.9068022 1.2382729 -396.64587 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 8298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8298 -396.64587 -396.64587 1.0572564 -0.973306 2.9068022 1.2382729 -396.64587 0 8300 -396.64587 -396.64587 0.036140646 0.28572774 -0.14472783 -0.032577972 -396.64587 0 8400 -396.64587 -396.64587 -0.01240456 -0.029256766 -0.021038895 0.013081981 -396.64587 0 8500 -396.64587 -396.64587 -0.0012013678 0.0053513179 -0.0019398028 -0.0070156184 -396.64587 0 8600 -396.64587 -396.64587 0.001618647 0.0020514007 6.7070071e-05 0.0027374703 -396.64587 0 8700 -396.64587 -396.64587 -1.7673194e-06 -1.4035967e-05 3.8835096e-05 -3.0101088e-05 -396.64587 0 8757 -396.64587 -396.64587 8.9325398e-08 2.7468182e-07 -5.7950735e-08 5.1245106e-08 -396.64587 0 Loop time of 0.469244 on 1 procs for 459 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.645874345 -396.645874394 -396.645874394 Force two-norm initial, final = 0.0029641 2.55511e-10 Force max component initial, final = 0.0025382 2.39851e-10 Final line search alpha, max atom move = 1 2.39851e-10 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40959 | 0.40959 | 0.40959 | 0.0 | 87.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016658 | 0.016658 | 0.016658 | 0.0 | 3.55 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.10 Other | | 0.04242 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8757 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8757 -396.64584 -396.64584 1.0861328 -0.57248423 2.7657967 1.0650861 -396.64584 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 8757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8757 -396.64584 -396.64584 1.0861328 -0.57248423 2.7657967 1.0650861 -396.64584 0 8800 -396.64584 -396.64584 -0.057904266 0.2834202 -0.13521656 -0.32191643 -396.64584 0 8900 -396.64584 -396.64584 -0.00083322752 0.0046544946 -0.0078593158 0.00070513865 -396.64584 0 9000 -396.64584 -396.64584 -5.1892621e-07 -6.3622383e-06 9.0647437e-06 -4.259284e-06 -396.64584 0 9100 -396.64584 -396.64584 -2.5026401e-08 -4.0457439e-07 -1.713098e-07 5.0080499e-07 -396.64584 0 9200 -396.64584 -396.64584 -1.8757628e-08 -9.5087584e-08 4.6027371e-08 -7.2126712e-09 -396.64584 0 9300 -396.64584 -396.64584 -3.6224547e-08 -3.8168736e-08 -4.3483686e-08 -2.7021219e-08 -396.64584 0 9373 -396.64584 -396.64584 2.6407001e-09 4.5375096e-09 -4.2371052e-11 3.4269617e-09 -396.64584 0 Loop time of 1.02041 on 1 procs for 616 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 = -396.645837704 -396.64583775 -396.64583775 Force two-norm initial, final = 0.00271131 6.22214e-12 Force max component initial, final = 0.00241508 3.96213e-12 Final line search alpha, max atom move = 1 3.96213e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89658 | 0.89658 | 0.89658 | 0.0 | 87.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029874 | 0.029874 | 0.029874 | 0.0 | 2.93 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.06 Other | | 0.0932 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9373 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9373 -396.64583 -396.64583 1.0522071 -0.25055487 2.5871965 0.81997974 -396.64583 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 9373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9373 -396.64583 -396.64583 1.0522071 -0.25055487 2.5871965 0.81997974 -396.64583 0 9400 -396.64583 -396.64583 0.0044173049 -0.012233067 -0.068613773 0.094098755 -396.64583 0 9500 -396.64583 -396.64583 0.00029226938 0.0010037379 0.00046061829 -0.00058754803 -396.64583 0 9600 -396.64583 -396.64583 -0.000227389 -0.00041834999 -0.00022934145 -3.447556e-05 -396.64583 0 9700 -396.64583 -396.64583 1.7515114e-05 2.0725906e-05 7.5266864e-06 2.4292748e-05 -396.64583 0 9800 -396.64583 -396.64583 7.1420553e-08 -2.2507638e-07 1.7532548e-07 2.6401256e-07 -396.64583 0 9900 -396.64583 -396.64583 9.0036164e-10 3.812046e-10 -3.4740253e-09 5.7939056e-09 -396.64583 0 9941 -396.64583 -396.64583 2.650541e-09 1.675782e-09 4.9672338e-09 1.3086071e-09 -396.64583 0 Loop time of 0.75877 on 1 procs for 568 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 = -396.645834171 -396.645834212 -396.645834212 Force two-norm initial, final = 0.00245451 4.92442e-12 Force max component initial, final = 0.00225913 4.33736e-12 Final line search alpha, max atom move = 1 4.33736e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65542 | 0.65542 | 0.65542 | 0.0 | 86.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035321 | 0.035321 | 0.035321 | 0.0 | 4.66 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.08 Other | | 0.06729 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9941 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9941 -396.64586 -396.64586 1.0186523 0.071742827 2.408659 0.57555499 -396.64586 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 9941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9941 -396.64586 -396.64586 1.0186523 0.071742827 2.408659 0.57555499 -396.64586 0 10000 -396.64586 -396.64586 -0.0016617204 -0.0081325176 -0.0066826654 0.0098300217 -396.64586 0 10100 -396.64586 -396.64586 -3.7204597e-05 -0.00011832049 -4.9254244e-05 5.5960946e-05 -396.64586 0 10200 -396.64586 -396.64586 -2.8442492e-06 -6.2263861e-06 -2.0415285e-06 -2.6483285e-07 -396.64586 0 10300 -396.64586 -396.64586 3.0917748e-07 3.5058541e-07 2.7740272e-07 2.995443e-07 -396.64586 0 10400 -396.64586 -396.64586 7.6305049e-09 1.3865789e-08 -5.3297422e-09 1.4355467e-08 -396.64586 0 10417 -396.64586 -396.64586 -2.7181462e-09 1.4465104e-10 -8.3909849e-09 9.1895434e-11 -396.64586 0 Loop time of 0.504716 on 1 procs for 476 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 = -396.645863804 -396.64586384 -396.64586384 Force two-norm initial, final = 0.00223643 8.86768e-12 Force max component initial, final = 0.00210323 7.32697e-12 Final line search alpha, max atom move = 1 7.32697e-12 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4434 | 0.4434 | 0.4434 | 0.0 | 87.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014054 | 0.014054 | 0.014054 | 0.0 | 2.78 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.10 Other | | 0.04665 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10417 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10417 -396.64584 -396.64584 -0.50542805 -0.076624727 -1.1820685 -0.25759095 -396.64584 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 10417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10417 -396.64584 -396.64584 -0.50542805 -0.076624727 -1.1820685 -0.25759095 -396.64584 0 10500 -396.64584 -396.64584 -0.0016112231 0.013889 -0.0077999919 -0.010922677 -396.64584 0 10600 -396.64584 -396.64584 -0.00015054705 -8.7767373e-05 -0.0002455408 -0.00011833297 -396.64584 0 10700 -396.64584 -396.64584 1.6725247e-09 -1.3940166e-08 -1.0059688e-08 2.9017428e-08 -396.64584 0 10800 -396.64584 -396.64584 1.9813025e-08 1.3632004e-08 2.9380814e-08 1.6426256e-08 -396.64584 0 10900 -396.64584 -396.64584 1.2416464e-09 -2.4605487e-09 -4.6254821e-09 1.081097e-08 -396.64584 0 10914 -396.64584 -396.64584 2.8239094e-09 -1.6697116e-09 3.7759327e-09 6.3655071e-09 -396.64584 0 Loop time of 1.05732 on 1 procs for 497 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 = -396.645844868 -396.645844877 -396.645844877 Force two-norm initial, final = 0.0010948 6.88334e-12 Force max component initial, final = 0.00103218 5.55834e-12 Final line search alpha, max atom move = 1 5.55834e-12 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9339 | 0.9339 | 0.9339 | 0.0 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0309 | 0.0309 | 0.0309 | 0.0 | 2.92 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.05 Other | | 0.09185 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10914 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10914 -396.64583 -396.64583 -0.51376728 0.0039900204 -1.2266974 -0.31859441 -396.64583 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 10914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10914 -396.64583 -396.64583 -0.51376728 0.0039900204 -1.2266974 -0.31859441 -396.64583 0 11000 -396.64583 -396.64583 -0.00016461401 -0.00020331061 0.0025839083 -0.0028744397 -396.64583 0 11100 -396.64583 -396.64583 -9.245227e-05 -9.4508055e-05 -8.1715983e-05 -0.00010113277 -396.64583 0 11200 -396.64583 -396.64583 -2.5454897e-06 -1.9549307e-06 -2.7300832e-06 -2.9514553e-06 -396.64583 0 11300 -396.64583 -396.64583 -7.1185888e-09 -1.1689766e-08 -3.2778369e-09 -6.3881636e-09 -396.64583 0 11355 -396.64583 -396.64583 3.675286e-09 2.5452942e-09 5.0296142e-09 3.4509497e-09 -396.64583 0 Loop time of 0.562475 on 1 procs for 441 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.645834202 -396.645834212 -396.645834212 Force two-norm initial, final = 0.00114345 6.32192e-12 Force max component initial, final = 0.00107115 4.39184e-12 Final line search alpha, max atom move = 1 4.39184e-12 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47628 | 0.47628 | 0.47628 | 0.0 | 84.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013109 | 0.013109 | 0.013109 | 0.0 | 2.33 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.08 Other | | 0.07255 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11355 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11355 -396.64583 -396.64583 -0.52215868 0.084560589 -1.2713373 -0.37969931 -396.64583 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 11355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11355 -396.64583 -396.64583 -0.52215868 0.084560589 -1.2713373 -0.37969931 -396.64583 0 11400 -396.64583 -396.64583 0.028685098 0.029763711 0.032952495 0.023339087 -396.64583 0 11500 -396.64583 -396.64583 1.7635671e-05 -0.00010128791 0.00024280592 -8.8610996e-05 -396.64583 0 11600 -396.64583 -396.64583 1.0426038e-06 -1.2965786e-06 -6.2811854e-06 1.0705575e-05 -396.64583 0 11637 -396.64583 -396.64583 -3.0798059e-07 -2.2610454e-07 -4.2644055e-07 -2.7139668e-07 -396.64583 0 Loop time of 0.440165 on 1 procs for 282 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 = -396.645831829 -396.645831838 -396.645831838 Force two-norm initial, final = 0.00119806 4.85051e-10 Force max component initial, final = 0.00111013 3.72366e-10 Final line search alpha, max atom move = 1 3.72366e-10 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38694 | 0.38694 | 0.38694 | 0.0 | 87.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089166 | 0.0089166 | 0.0089166 | 0.0 | 2.03 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.07 Other | | 0.04393 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11637 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11637 -396.64584 -396.64584 -0.53059615 0.1650837 -1.3159809 -0.44089124 -396.64584 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 11637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11637 -396.64584 -396.64584 -0.53059615 0.1650837 -1.3159809 -0.44089124 -396.64584 0 11700 -396.64584 -396.64584 0.039525657 0.016045354 0.058304713 0.044226904 -396.64584 0 11800 -396.64584 -396.64584 0.00048437333 -0.00098687352 0.0013910344 0.0010489592 -396.64584 0 11866 -396.64584 -396.64584 1.6525138e-05 1.1055916e-05 1.8925006e-05 1.9594492e-05 -396.64584 0 Loop time of 0.253791 on 1 procs for 229 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 = -396.645837739 -396.64583775 -396.64583775 Force two-norm initial, final = 0.00125784 2.64697e-08 Force max component initial, final = 0.00114911 1.71098e-08 Final line search alpha, max atom move = 1 1.71098e-08 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22135 | 0.22135 | 0.22135 | 0.0 | 87.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074193 | 0.0074193 | 0.0074193 | 0.0 | 2.92 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.10 Other | | 0.02472 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11866 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11866 -396.64583 -396.64583 0.26630451 -0.092707437 0.66357488 0.2280461 -396.64583 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 11866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11866 -396.64583 -396.64583 0.26630451 -0.092707437 0.66357488 0.2280461 -396.64583 0 11900 -396.64583 -396.64583 -0.0033214099 -0.01075982 0.017499861 -0.016704272 -396.64583 0 12000 -396.64583 -396.64583 -0.00038660785 -0.00043198877 -0.0003019658 -0.00042586897 -396.64583 0 12100 -396.64583 -396.64583 -3.306619e-07 -4.2123391e-07 -4.39846e-07 -1.309058e-07 -396.64583 0 12200 -396.64583 -396.64583 1.6881363e-10 1.1219609e-09 1.0691421e-08 -1.1306941e-08 -396.64583 0 12233 -396.64583 -396.64583 1.8537434e-09 2.7783661e-09 2.2647051e-09 5.1815908e-10 -396.64583 0 Loop time of 0.600883 on 1 procs for 367 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.645833756 -396.645833759 -396.645833759 Force two-norm initial, final = 0.000636756 3.43474e-12 Force max component initial, final = 0.00057943 2.42606e-12 Final line search alpha, max atom move = 1 2.42606e-12 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52209 | 0.52209 | 0.52209 | 0.0 | 86.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023928 | 0.023928 | 0.023928 | 0.0 | 3.98 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.07 Other | | 0.05436 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12233 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12233 -396.64583 -396.64583 0.26416697 -0.072599809 0.65239401 0.21270671 -396.64583 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 12233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12233 -396.64583 -396.64583 0.26416697 -0.072599809 0.65239401 0.21270671 -396.64583 0 12300 -396.64583 -396.64583 0.00092103439 0.002235548 0.0014141519 -0.00088659683 -396.64583 0 12357 -396.64583 -396.64583 0.00071905427 0.00055229106 0.00076159991 0.00084327184 -396.64583 0 Loop time of 0.264351 on 1 procs for 124 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.645831836 -396.645831838 -396.645831838 Force two-norm initial, final = 0.000621199 1.10602e-06 Force max component initial, final = 0.000569667 7.36341e-07 Final line search alpha, max atom move = 1 7.36341e-07 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23283 | 0.23283 | 0.23283 | 0.0 | 88.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00368 | 0.00368 | 0.00368 | 0.0 | 1.39 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.05 Other | | 0.02769 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12357 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12357 -396.64583 -396.64583 0.26277997 -0.051913213 0.64199597 0.19825717 -396.64583 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 12357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12357 -396.64583 -396.64583 0.26277997 -0.051913213 0.64199597 0.19825717 -396.64583 0 12400 -396.64583 -396.64583 0.00015139543 -0.0033479332 -0.00028324697 0.0040853665 -396.64583 0 12500 -396.64583 -396.64583 5.0758447e-06 -3.0673781e-05 -1.1779802e-05 5.7681116e-05 -396.64583 0 12600 -396.64583 -396.64583 1.451026e-07 1.3942841e-07 1.1846124e-07 1.7741815e-07 -396.64583 0 12700 -396.64583 -396.64583 5.4449254e-09 1.0971463e-08 1.4081768e-09 3.9551364e-09 -396.64583 0 12719 -396.64583 -396.64583 -1.4536612e-10 -1.0172941e-09 -1.357748e-09 1.9389437e-09 -396.64583 0 Loop time of 0.624514 on 1 procs for 362 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.645831987 -396.645831989 -396.645831989 Force two-norm initial, final = 0.000607038 3.76069e-12 Force max component initial, final = 0.000560588 1.69308e-12 Final line search alpha, max atom move = 1 1.69308e-12 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53096 | 0.53096 | 0.53096 | 0.0 | 85.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038488 | 0.038488 | 0.038488 | 0.0 | 6.16 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.06 Other | | 0.05458 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12719 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12719 -396.64583 -396.64583 -0.13078453 0.023687201 -0.31922614 -0.096814647 -396.64583 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 12719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12719 -396.64583 -396.64583 -0.13078453 0.023687201 -0.31922614 -0.096814647 -396.64583 0 12800 -396.64583 -396.64583 0.010126375 0.026222928 0.0079445431 -0.0037883456 -396.64583 0 12900 -396.64583 -396.64583 2.6873716e-06 -6.2589761e-06 -3.1236984e-07 1.4633461e-05 -396.64583 0 13000 -396.64583 -396.64583 1.9628585e-07 1.5372412e-07 2.3693105e-07 1.982024e-07 -396.64583 0 13077 -396.64583 -396.64583 -4.5246653e-09 -3.2357865e-09 -4.3620182e-09 -5.9761911e-09 -396.64583 0 Loop time of 0.509633 on 1 procs for 358 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 = -396.645831654 -396.645831655 -396.645831655 Force two-norm initial, final = 0.00030131 7.16002e-12 Force max component initial, final = 0.000278747 5.21838e-12 Final line search alpha, max atom move = 1 5.21838e-12 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46274 | 0.46274 | 0.46274 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010713 | 0.010713 | 0.010713 | 0.0 | 2.10 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.10 Other | | 0.03561 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13077 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13077 -396.64583 -396.64583 -0.13131089 0.028721144 -0.32201565 -0.10063815 -396.64583 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 13077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13077 -396.64583 -396.64583 -0.13131089 0.028721144 -0.32201565 -0.10063815 -396.64583 0 13100 -396.64583 -396.64583 0.0084540985 0.0091017284 0.0071927295 0.0090678376 -396.64583 0 13200 -396.64583 -396.64583 6.4684969e-06 9.1898377e-05 -6.1824449e-05 -1.0668438e-05 -396.64583 0 13227 -396.64583 -396.64583 -6.405407e-05 -0.00010692128 -4.449155e-05 -4.0749385e-05 -396.64583 0 Loop time of 0.179228 on 1 procs for 150 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.645831838 -396.645831838 -396.645831838 Force two-norm initial, final = 0.000304971 1.07961e-07 Force max component initial, final = 0.000281183 9.33631e-08 Final line search alpha, max atom move = 1 9.33631e-08 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16083 | 0.16083 | 0.16083 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041893 | 0.0041893 | 0.0041893 | 0.0 | 2.34 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.02 Modify | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.09 Other | | 0.01401 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13227 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13227 -396.64583 -396.64583 0.065652973 -0.015103705 0.16131116 0.050751464 -396.64583 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 13227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13227 -396.64583 -396.64583 0.065652973 -0.015103705 0.16131116 0.050751464 -396.64583 0 13300 -396.64583 -396.64583 -0.0064979373 -0.004663814 -0.010186089 -0.0046439092 -396.64583 0 13400 -396.64583 -396.64583 -3.1566876e-09 7.0541158e-08 -5.8444045e-08 -2.1567176e-08 -396.64583 0 13489 -396.64583 -396.64583 -7.1648731e-10 -8.049801e-10 1.6747045e-09 -3.0191863e-09 -396.64583 0 Loop time of 0.465305 on 1 procs for 262 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.645831682 -396.645831682 -396.645831682 Force two-norm initial, final = 0.00015291 5.06407e-12 Force max component initial, final = 0.000140856 2.63634e-12 Final line search alpha, max atom move = 1 2.63634e-12 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41815 | 0.41815 | 0.41815 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076034 | 0.0076034 | 0.0076034 | 0.0 | 1.63 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Modify | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.06 Other | | 0.03926 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13489 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13489 -396.64583 -396.64583 0.065585148 -0.013738852 0.16065816 0.04983614 -396.64583 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 13489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13489 -396.64583 -396.64583 0.065585148 -0.013738852 0.16065816 0.04983614 -396.64583 0 13500 -396.64583 -396.64583 0.0086841051 0.019225929 0.006575458 0.00025092865 -396.64583 0 13600 -396.64583 -396.64583 1.7716098e-05 1.011097e-05 6.4067077e-06 3.6630616e-05 -396.64583 0 13700 -396.64583 -396.64583 4.4181614e-08 6.594536e-08 6.1621534e-08 4.9779488e-09 -396.64583 0 13800 -396.64583 -396.64583 1.7663072e-08 2.0197399e-08 3.8005275e-08 -5.2134592e-09 -396.64583 0 13836 -396.64583 -396.64583 7.9419197e-09 5.8247544e-09 1.4569088e-08 3.4319164e-09 -396.64583 0 Loop time of 0.515497 on 1 procs for 347 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 = -396.645831655 -396.645831655 -396.645831655 Force two-norm initial, final = 0.000152023 1.52912e-11 Force max component initial, final = 0.000140286 1.27217e-11 Final line search alpha, max atom move = 1 1.27217e-11 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45523 | 0.45523 | 0.45523 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01093 | 0.01093 | 0.01093 | 0.0 | 2.12 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.07 Other | | 0.04887 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13836 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13836 -396.64583 -396.64583 0.065453421 -0.012480413 0.15996081 0.048879866 -396.64583 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 13836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13836 -396.64583 -396.64583 0.065453421 -0.012480413 0.15996081 0.048879866 -396.64583 0 13900 -396.64583 -396.64583 -0.0052746189 -0.0051935904 -0.005198602 -0.0054316642 -396.64583 0 14000 -396.64583 -396.64583 -6.2934112e-07 -5.111946e-07 -5.8282726e-07 -7.9400151e-07 -396.64583 0 14100 -396.64583 -396.64583 -1.5342763e-08 -3.6279109e-09 -3.8447029e-08 -3.9533495e-09 -396.64583 0 14166 -396.64583 -396.64583 -2.3849288e-09 -1.8632375e-09 -6.655874e-10 -4.6259616e-09 -396.64583 0 Loop time of 0.335223 on 1 procs for 330 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 = -396.645831757 -396.645831757 -396.645831757 Force two-norm initial, final = 0.000151107 4.91839e-12 Force max component initial, final = 0.000139677 4.03937e-12 Final line search alpha, max atom move = 1 4.03937e-12 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29373 | 0.29373 | 0.29373 | 0.0 | 87.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095623 | 0.0095623 | 0.0095623 | 0.0 | 2.85 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.10 Other | | 0.03153 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14166 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14166 -396.64583 -396.64583 -0.03271147 0.0060808936 -0.07989348 -0.024321822 -396.64583 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 14166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14166 -396.64583 -396.64583 -0.03271147 0.0060808936 -0.07989348 -0.024321822 -396.64583 0 14200 -396.64583 -396.64583 -0.00049899729 -0.0071366114 0.00592363 -0.00028401049 -396.64583 0 14300 -396.64583 -396.64583 -3.5720304e-07 3.0824882e-06 9.2948128e-06 -1.344891e-05 -396.64583 0 14400 -396.64583 -396.64583 -1.7687488e-09 -6.7539533e-10 -1.2943386e-09 -3.3365125e-09 -396.64583 0 14431 -396.64583 -396.64583 -5.0245109e-09 -1.1349652e-08 -5.9806555e-10 -3.1258146e-09 -396.64583 0 Loop time of 0.274087 on 1 procs for 265 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.64583169 -396.64583169 -396.64583169 Force two-norm initial, final = 7.54404e-05 1.03466e-11 Force max component initial, final = 6.97626e-05 9.91046e-12 Final line search alpha, max atom move = 1 9.91046e-12 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24006 | 0.24006 | 0.24006 | 0.0 | 87.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078633 | 0.0078633 | 0.0078633 | 0.0 | 2.87 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.11 Other | | 0.02579 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14431 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14431 -396.64583 -396.64583 -0.032744113 0.0063959315 -0.08006778 -0.02456049 -396.64583 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 14431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14431 -396.64583 -396.64583 -0.032744113 0.0063959315 -0.08006778 -0.02456049 -396.64583 0 14500 -396.64583 -396.64583 0.00021156689 0.00022341941 0.00021587169 0.00019540956 -396.64583 0 14600 -396.64583 -396.64583 -1.0254838e-07 -8.657557e-08 -1.2172345e-07 -9.9346114e-08 -396.64583 0 14683 -396.64583 -396.64583 -4.6767552e-09 1.5481749e-10 -6.8332415e-09 -7.3518417e-09 -396.64583 0 Loop time of 0.253688 on 1 procs for 252 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 = -396.645831655 -396.645831655 -396.645831655 Force two-norm initial, final = 7.56679e-05 1.10305e-11 Force max component initial, final = 6.99148e-05 6.41959e-12 Final line search alpha, max atom move = 1 6.41959e-12 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22275 | 0.22275 | 0.22275 | 0.0 | 87.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072541 | 0.0072541 | 0.0072541 | 0.0 | 2.86 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.09 Other | | 0.02342 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14683 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14683 -396.64583 -396.64583 -0.032776956 0.0067107414 -0.080242122 -0.024799487 -396.64583 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 14683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14683 -396.64583 -396.64583 -0.032776956 0.0067107414 -0.080242122 -0.024799487 -396.64583 0 14700 -396.64583 -396.64583 0.00014540927 0.00027102581 -5.2880105e-05 0.00021808211 -396.64583 0 14800 -396.64583 -396.64583 2.5329869e-07 2.3801755e-06 1.7202578e-06 -3.3405373e-06 -396.64583 0 14900 -396.64583 -396.64583 9.9244845e-10 1.0382893e-08 1.0300717e-08 -1.7706264e-08 -396.64583 0 14935 -396.64583 -396.64583 -4.6152793e-09 -2.6913679e-09 -5.5182221e-09 -5.636248e-09 -396.64583 0 Loop time of 0.382152 on 1 procs for 252 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.645831652 -396.645831652 -396.645831652 Force two-norm initial, final = 7.58968e-05 8.67397e-12 Force max component initial, final = 7.00671e-05 4.92155e-12 Final line search alpha, max atom move = 1 4.92155e-12 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31363 | 0.31363 | 0.31363 | 0.0 | 82.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081573 | 0.0081573 | 0.0081573 | 0.0 | 2.13 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.09 Other | | 0.05997 | | | 15.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14935 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14935 -396.64583 -396.64583 -0.032810331 0.0070245638 -0.080416505 -0.02503905 -396.64583 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 14935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14935 -396.64583 -396.64583 -0.032810331 0.0070245638 -0.080416505 -0.02503905 -396.64583 0 15000 -396.64583 -396.64583 0.00065708891 -0.00070988204 0.00040173535 0.0022794134 -396.64583 0 15100 -396.64583 -396.64583 1.5104317e-07 2.5826687e-08 3.8950675e-07 3.7796074e-08 -396.64583 0 15160 -396.64583 -396.64583 2.0291926e-08 5.6572617e-08 -1.484319e-08 1.9146352e-08 -396.64583 0 Loop time of 0.493281 on 1 procs for 225 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.645831682 -396.645831682 -396.645831682 Force two-norm initial, final = 7.6127e-05 5.67439e-11 Force max component initial, final = 7.02193e-05 4.93989e-11 Final line search alpha, max atom move = 1 4.93989e-11 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4047 | 0.4047 | 0.4047 | 0.0 | 82.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031585 | 0.031585 | 0.031585 | 0.0 | 6.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.05 Other | | 0.05671 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15160 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15160 -396.64583 -396.64583 0.016409102 -0.0035518756 0.040229977 0.012549206 -396.64583 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 15160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15160 -396.64583 -396.64583 0.016409102 -0.0035518756 0.040229977 0.012549206 -396.64583 0 15200 -396.64583 -396.64583 -0.0060369028 -0.0072772265 -0.0046438133 -0.0061896685 -396.64583 0 15300 -396.64583 -396.64583 2.6755156e-08 1.6500117e-07 -1.0466563e-07 1.9929925e-08 -396.64583 0 15400 -396.64583 -396.64583 1.3258258e-08 1.8829571e-08 3.1148608e-08 -1.0203404e-08 -396.64583 0 15437 -396.64583 -396.64583 1.0051926e-09 1.0060038e-09 -1.2264711e-09 3.2360451e-09 -396.64583 0 Loop time of 0.302419 on 1 procs for 277 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.645831663 -396.645831663 -396.645831663 Force two-norm initial, final = 3.80923e-05 3.36578e-12 Force max component initial, final = 3.51286e-05 2.8257e-12 Final line search alpha, max atom move = 1 2.8257e-12 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25274 | 0.25274 | 0.25274 | 0.0 | 83.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080957 | 0.0080957 | 0.0080957 | 0.0 | 2.68 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.09 Other | | 0.04125 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15437 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15437 -396.64583 -396.64583 0.016400721 -0.0034735079 0.040186392 0.012489277 -396.64583 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 15437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15437 -396.64583 -396.64583 0.016400721 -0.0034735079 0.040186392 0.012489277 -396.64583 0 15500 -396.64583 -396.64583 0.0013984791 -1.8999038e-05 0.0023265382 0.001887898 -396.64583 0 15600 -396.64583 -396.64583 -2.8239535e-07 -4.1611375e-07 -5.4685355e-07 1.1578125e-07 -396.64583 0 15653 -396.64583 -396.64583 2.0726889e-09 1.3597812e-09 -3.9808659e-10 5.2563721e-09 -396.64583 0 Loop time of 0.226811 on 1 procs for 216 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 = -396.645831652 -396.645831652 -396.645831652 Force two-norm initial, final = 3.80346e-05 6.43638e-12 Force max component initial, final = 3.50906e-05 4.58984e-12 Final line search alpha, max atom move = 1 4.58984e-12 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19868 | 0.19868 | 0.19868 | 0.0 | 87.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006515 | 0.006515 | 0.006515 | 0.0 | 2.87 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.12 Other | | 0.0213 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15653 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15653 -396.64583 -396.64583 0.01639237 -0.0033950715 0.040142795 0.012429385 -396.64583 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 15653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15653 -396.64583 -396.64583 0.01639237 -0.0033950715 0.040142795 0.012429385 -396.64583 0 15700 -396.64583 -396.64583 8.3338068e-05 -8.5655527e-06 0.00018621067 7.2369092e-05 -396.64583 0 15800 -396.64583 -396.64583 -6.026081e-08 -9.4251136e-07 -1.0565099e-06 1.8182388e-06 -396.64583 0 15900 -396.64583 -396.64583 5.8310945e-08 4.4495989e-08 9.4094968e-08 3.6341876e-08 -396.64583 0 16000 -396.64583 -396.64583 -6.9160885e-09 -3.9731701e-10 -9.7422882e-09 -1.060866e-08 -396.64583 0 16027 -396.64583 -396.64583 -5.5414906e-09 -4.4008643e-09 -5.210603e-09 -7.0130046e-09 -396.64583 0 Loop time of 0.51067 on 1 procs for 374 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.645831649 -396.645831649 -396.645831649 Force two-norm initial, final = 3.7977e-05 8.86766e-12 Force max component initial, final = 3.50525e-05 6.12372e-12 Final line search alpha, max atom move = 1 6.12372e-12 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44818 | 0.44818 | 0.44818 | 0.0 | 87.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011175 | 0.011175 | 0.011175 | 0.0 | 2.19 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.08 Other | | 0.0508 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16027 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16027 -396.64583 -396.64583 0.016384043 -0.0033165629 0.0400992 0.012369492 -396.64583 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 16027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16027 -396.64583 -396.64583 0.016384043 -0.0033165629 0.0400992 0.012369492 -396.64583 0 16035 -396.64583 -396.64583 0.0095252368 0.0081652996 0.0086706119 0.011739799 -396.64583 0 Loop time of 0.0111439 on 1 procs for 8 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.645831655 -396.645831655 -396.645831655 Force two-norm initial, final = 3.79196e-05 1.48002e-05 Force max component initial, final = 3.50144e-05 1.02511e-05 Final line search alpha, max atom move = 1 1.02511e-05 Iterations, force evaluations = 8 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0096638 | 0.0096638 | 0.0096638 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.12 Other | | 0.001119 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16035 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16035 -396.64583 -396.64583 0.0013341966 0.009813649 -0.011373546 0.0055624867 -396.64583 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 16035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16035 -396.64583 -396.64583 0.0013341966 0.009813649 -0.011373546 0.0055624867 -396.64583 0 16100 -396.64583 -396.64583 -4.455555e-05 -5.7233648e-05 -3.9621621e-05 -3.681138e-05 -396.64583 0 16200 -396.64583 -396.64583 -2.1804601e-08 -2.2273616e-08 -2.0496161e-08 -2.2644026e-08 -396.64583 0 16294 -396.64583 -396.64583 -6.9909837e-09 -7.4042996e-09 6.2779443e-09 -1.9846596e-08 -396.64583 0 Loop time of 0.38752 on 1 procs for 259 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.645831651 -396.645831651 -396.645831651 Force two-norm initial, final = 1.49471e-05 1.97456e-11 Force max component initial, final = 9.93133e-06 1.733e-11 Final line search alpha, max atom move = 1 1.733e-11 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33609 | 0.33609 | 0.33609 | 0.0 | 86.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080884 | 0.0080884 | 0.0080884 | 0.0 | 2.09 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.01 Modify | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.07 Other | | 0.04302 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16294 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16294 -396.64583 -396.64583 -0.0081931204 0.0016680053 -0.020055059 -0.006192308 -396.64583 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: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 16294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16294 -396.64583 -396.64583 -0.0081931204 0.0016680053 -0.020055059 -0.006192308 -396.64583 0 16300 -396.64583 -396.64583 -7.808806e-05 0.0062614558 -0.0067771643 0.00028144433 -396.64583 0 16400 -396.64583 -396.64583 -1.1404828e-08 -1.4939925e-07 1.5376413e-07 -3.8579363e-08 -396.64583 0 16500 -396.64583 -396.64583 4.0601096e-08 5.2989583e-08 1.0762273e-07 -3.8809024e-08 -396.64583 0 16600 -396.64583 -396.64583 -3.8942581e-10 -5.5402404e-10 3.5966897e-10 -9.7392237e-10 -396.64583 0 16654 -396.64583 -396.64583 8.2803349e-10 1.1946506e-09 -4.7241865e-10 1.7618685e-09 -396.64583 0 Loop time of 0.381201 on 1 procs for 360 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.645831649 -396.645831649 -396.645831649 Force two-norm initial, final = 1.8967e-05 2.29485e-12 Force max component initial, final = 1.7512e-05 1.53846e-12 Final line search alpha, max atom move = 1 1.53846e-12 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33392 | 0.33392 | 0.33392 | 0.0 | 87.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010818 | 0.010818 | 0.010818 | 0.0 | 2.84 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.10 Other | | 0.03599 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:26 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63903 3.63903 3.63903 Created orthogonal box = (0 0 0) to (4.45688 2.57318 121.858) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.94251 5.14637 6.30298 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 1 31 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -396.06213 -396.06213 151.36232 -1703.4517 -1703.4517 3860.9903 -396.06213 0 100 -396.21761 -396.21761 215.60173 277.81328 130.46538 238.52653 -396.21761 0 200 -396.22213 -396.22213 -16.627011 1.6112543 6.942244 -58.43453 -396.22213 0 300 -396.22377 -396.22377 490.9937 449.79632 622.79021 400.39459 -396.22377 0 400 -396.80626 -396.80626 1934.5084 1471.4547 1936.0064 2396.0641 -396.80626 0 500 -396.92542 -396.92542 -252.19168 332.46383 -284.62634 -804.41252 -396.92542 0 600 -396.9875 -396.9875 -177.83145 187.5893 155.07044 -876.15408 -396.9875 0 700 -397.00134 -397.00134 -55.428936 -18.54086 -79.869759 -67.876189 -397.00134 0 800 -397.00787 -397.00787 165.65973 253.61847 371.35845 -127.99772 -397.00787 0 900 -397.01127 -397.01127 -21.111515 -110.94009 32.126771 15.478776 -397.01127 0 1000 -397.01446 -397.01446 -5.0342855 44.219525 29.390337 -88.712718 -397.01446 0 1100 -397.01505 -397.01505 -33.308331 -42.887248 -52.059707 -4.9780383 -397.01505 0 1200 -397.01532 -397.01532 -14.347218 -20.318017 -20.243418 -2.4802177 -397.01532 0 1300 -397.01541 -397.01541 -24.194646 -17.290671 -39.311378 -15.981889 -397.01541 0 1400 -397.01555 -397.01555 -27.364281 -40.780584 -33.000617 -8.3116424 -397.01555 0 1500 -397.01585 -397.01585 18.482151 25.624011 -3.4743901 33.296831 -397.01585 0 1600 -397.01588 -397.01588 7.9525549 12.764762 11.580535 -0.4876327 -397.01588 0 1700 -397.0159 -397.0159 9.7058419 17.162396 9.687381 2.2677484 -397.0159 0 1800 -397.01594 -397.01594 -3.1552688 0.35279848 -1.0452453 -8.7733595 -397.01594 0 1900 -397.01594 -397.01594 -0.65910528 -0.22173092 -0.49435617 -1.2612288 -397.01594 0 2000 -397.01594 -397.01594 -0.29245538 -1.0198234 1.3637247 -1.2212674 -397.01594 0 2100 -397.01594 -397.01594 -0.007293688 0.020471637 -0.056596587 0.014243886 -397.01594 0 2200 -397.01594 -397.01594 0.08445767 0.13024427 0.14157226 -0.018443519 -397.01594 0 2300 -397.01594 -397.01594 0.00054585093 0.0029626776 -0.00069866467 -0.00062646016 -397.01594 0 2400 -397.01594 -397.01594 -0.0014385555 -0.0014602305 -0.0014089098 -0.0014465261 -397.01594 0 2500 -397.01594 -397.01594 3.8972079e-05 0.00063147788 0.0003836124 -0.00089817405 -397.01594 0 2600 -397.01594 -397.01594 -0.00021665282 -0.00036904765 -6.1870936e-05 -0.00021903986 -397.01594 0 2700 -397.01594 -397.01594 -5.6816329e-07 -2.0152714e-06 -1.7253526e-06 2.0361341e-06 -397.01594 0 2800 -397.01594 -397.01594 5.5154085e-08 4.1206011e-08 5.9224129e-08 6.5032115e-08 -397.01594 0 2900 -397.01594 -397.01594 -1.6000014e-09 -4.2238097e-09 1.3005017e-09 -1.8766962e-09 -397.01594 0 3000 -397.01594 -397.01594 -7.2014106e-11 -2.6998191e-09 7.5452479e-09 -5.0614712e-09 -397.01594 0 3008 -397.01594 -397.01594 -3.1730393e-09 -3.7318782e-09 -5.106206e-09 -6.8103373e-10 -397.01594 0 Loop time of 5.83384 on 1 procs for 3008 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.062125924 -397.015940995 -397.015940995 Force two-norm initial, final = 4.27357 5.79074e-12 Force max component initial, final = 3.36778 4.46702e-12 Final line search alpha, max atom move = 1 4.46702e-12 Iterations, force evaluations = 3008 6016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2077 | 4.2077 | 4.2077 | 0.0 | 72.13 Neigh | 0.87565 | 0.87565 | 0.87565 | 0.0 | 15.01 Comm | 0.24339 | 0.24339 | 0.24339 | 0.0 | 4.17 Output | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5065 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19687 ave 19687 max 19687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19687 Ave neighs/atom = 169.716 Neighbor list builds = 1054 Dangerous builds = 605 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3008 -396.95467 -396.95467 -66.561444 -3727.979 3433.007 95.287663 -396.95467 0 3100 -396.97454 -396.97454 -25.48716 -35.689141 7.8688794 -48.641218 -396.97454 0 3200 -396.97499 -396.97499 0.090496216 22.191014 8.7522608 -30.671786 -396.97499 0 3300 -396.97516 -396.97516 -2.1716792 30.487003 -18.267241 -18.734799 -396.97516 0 3400 -396.97531 -396.97531 -1.2627504 -0.070306229 -4.4760137 0.75806863 -396.97531 0 3500 -396.97535 -396.97535 -1.1698175 -0.73618185 -4.6005914 1.8273209 -396.97535 0 3600 -396.97541 -396.97541 -0.4709786 3.4504362 -4.0213114 -0.84206057 -396.97541 0 3700 -396.97542 -396.97542 -3.3722006 -5.6511402 -6.7896662 2.3242047 -396.97542 0 3800 -396.97542 -396.97542 -0.86435074 -1.1643475 -0.69944859 -0.72925616 -396.97542 0 3900 -396.97542 -396.97542 -2.4554196 -1.0487973 -6.5464283 0.22896688 -396.97542 0 4000 -396.97542 -396.97542 -1.5543586 -0.92397882 -3.4578576 -0.28123947 -396.97542 0 4100 -396.97542 -396.97542 -0.11138747 0.027745296 -0.02359116 -0.33831655 -396.97542 0 4200 -396.97542 -396.97542 0.053075818 0.058664549 -0.005625582 0.10618849 -396.97542 0 4300 -396.97542 -396.97542 0.92571869 1.1273062 0.59693746 1.0529124 -396.97542 0 4400 -396.97542 -396.97542 -0.13523699 -0.077957544 -0.10421242 -0.22354102 -396.97542 0 4500 -396.97542 -396.97542 0.0086236842 0.0096919597 0.019901395 -0.003722302 -396.97542 0 4600 -396.97542 -396.97542 0.014880154 0.0092384936 -0.0041906103 0.039592578 -396.97542 0 4700 -396.97542 -396.97542 -0.0016544725 -0.0017898266 -0.001226891 -0.0019467 -396.97542 0 4800 -396.97542 -396.97542 0.0012983443 0.001314484 0.0012689717 0.001311577 -396.97542 0 4900 -396.97542 -396.97542 -1.2738327e-09 2.0684744e-06 -2.1663925e-06 9.4096634e-08 -396.97542 0 5000 -396.97542 -396.97542 -1.8922277e-08 1.6013503e-07 -3.9434077e-07 1.7743891e-07 -396.97542 0 5100 -396.97542 -396.97542 4.0065709e-09 1.2773546e-09 1.7845141e-09 8.9578442e-09 -396.97542 0 5200 -396.97542 -396.97542 -2.7305483e-09 -7.8900623e-09 -1.9921814e-09 1.6905988e-09 -396.97542 0 5300 -396.97542 -396.97542 2.1337456e-10 -1.5565344e-08 6.2037348e-08 -4.583188e-08 -396.97542 0 5400 -396.97542 -396.97542 7.5001719e-09 5.1757574e-09 7.7253667e-09 9.5993915e-09 -396.97542 0 5493 -396.97542 -396.97542 -1.2384216e-09 -1.6838067e-09 -3.0338791e-09 1.0024212e-09 -396.97542 0 Loop time of 3.71435 on 1 procs for 2485 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.95466648 -396.975421682 -396.975421682 Force two-norm initial, final = 4.42572 3.92051e-12 Force max component initial, final = 3.25235 2.63922e-12 Final line search alpha, max atom move = 1 2.63922e-12 Iterations, force evaluations = 2485 4970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0416 | 3.0416 | 3.0416 | 0.0 | 81.89 Neigh | 0.18258 | 0.18258 | 0.18258 | 0.0 | 4.92 Comm | 0.1167 | 0.1167 | 0.1167 | 0.0 | 3.14 Output | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3729 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 216 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5493 -396.91185 -396.91185 -136.70693 -309.93325 -307.25287 207.06532 -396.91185 0 5500 -396.91194 -396.91194 0.088836227 10.85947 7.9120591 -18.50502 -396.91194 0 5600 -396.91196 -396.91196 -4.1741162 -3.3924849 -1.4995042 -7.6303596 -396.91196 0 5700 -396.91196 -396.91196 -2.6516127 -0.64704134 -3.6276757 -3.680121 -396.91196 0 5800 -396.91197 -396.91197 -1.767808 -1.877801 -2.7475326 -0.67809027 -396.91197 0 5900 -396.91197 -396.91197 0.26375991 0.10392539 0.51739823 0.1699561 -396.91197 0 6000 -396.91197 -396.91197 0.039392641 0.12762886 0.10742608 -0.11687702 -396.91197 0 6100 -396.91197 -396.91197 -0.015625238 -0.013044539 -0.052581335 0.018750159 -396.91197 0 6200 -396.91197 -396.91197 -8.5049341e-05 -0.0015965536 0.00055446012 0.00078694546 -396.91197 0 6300 -396.91197 -396.91197 -5.163544e-07 -3.9823072e-07 -5.9849069e-07 -5.5234178e-07 -396.91197 0 6400 -396.91197 -396.91197 1.4865585e-08 3.2083743e-08 4.0924065e-08 -2.8411054e-08 -396.91197 0 6478 -396.91197 -396.91197 -1.7420831e-09 1.177426e-10 -3.0934392e-09 -2.2505527e-09 -396.91197 0 Loop time of 1.46768 on 1 procs for 985 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 = -396.911849843 -396.911966034 -396.911966034 Force two-norm initial, final = 0.42194 5.794e-12 Force max component initial, final = 0.270363 2.69856e-12 Final line search alpha, max atom move = 1 2.69856e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3069 | 1.3069 | 1.3069 | 0.0 | 89.04 Neigh | 0.027325 | 0.027325 | 0.027325 | 0.0 | 1.86 Comm | 0.028957 | 0.028957 | 0.028957 | 0.0 | 1.97 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.07 Other | | 0.1033 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6478 -396.59617 -396.59617 1101.5684 -1800.0885 3070.3524 2034.4414 -396.59617 0 6500 -396.61439 -396.61439 72.01439 74.715836 75.347148 65.980185 -396.61439 0 6600 -396.61732 -396.61732 20.246204 4.4443536 15.068219 41.226039 -396.61732 0 6700 -396.61742 -396.61742 3.2232088 1.5464923 4.1194649 4.0036692 -396.61742 0 6800 -396.61743 -396.61743 -0.48197677 -0.57237293 0.87831845 -1.7518758 -396.61743 0 6900 -396.61743 -396.61743 0.0047893142 0.0036814803 0.0078211511 0.0028653114 -396.61743 0 7000 -396.61743 -396.61743 -0.00016570761 -0.00020582666 -0.00015474162 -0.00013655453 -396.61743 0 7100 -396.61743 -396.61743 2.8131482e-06 1.1771519e-06 3.868353e-06 3.3939396e-06 -396.61743 0 7200 -396.61743 -396.61743 -2.8743762e-08 8.2772906e-08 9.1665322e-08 -2.6066951e-07 -396.61743 0 7286 -396.61743 -396.61743 -9.7335024e-10 -1.620546e-09 -5.7499072e-10 -7.2451404e-10 -396.61743 0 Loop time of 1.69475 on 1 procs for 808 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.596168918 -396.617425278 -396.617425278 Force two-norm initial, final = 3.59742 3.8954e-12 Force max component initial, final = 2.67807 1.41722e-12 Final line search alpha, max atom move = 1 1.41722e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3452 | 1.3452 | 1.3452 | 0.0 | 79.38 Neigh | 0.065115 | 0.065115 | 0.065115 | 0.0 | 3.84 Comm | 0.061057 | 0.061057 | 0.061057 | 0.0 | 3.60 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.06 Other | | 0.2222 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7286 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7286 -396.61723 -396.61723 0.15641895 -1.9188724 1.0454014 1.3427278 -396.61723 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 7286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7286 -396.61723 -396.61723 0.15641895 -1.9188724 1.0454014 1.3427278 -396.61723 0 7300 -396.61723 -396.61723 0.55419282 0.28139929 0.8735426 0.50763657 -396.61723 0 7400 -396.61723 -396.61723 0.019355672 -0.017408223 -0.0051421353 0.080617373 -396.61723 0 7500 -396.61723 -396.61723 0.0038775147 -0.0055820992 0.0006184597 0.016596184 -396.61723 0 7600 -396.61723 -396.61723 0.0001303025 6.8191657e-05 0.00016541238 0.00015730347 -396.61723 0 7699 -396.61723 -396.61723 1.1279263e-05 1.3262837e-05 7.2517005e-06 1.3323252e-05 -396.61723 0 Loop time of 0.868864 on 1 procs for 413 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.617230465 -396.617230581 -396.617230581 Force two-norm initial, final = 0.00243223 1.76068e-08 Force max component initial, final = 0.00167547 1.16332e-08 Final line search alpha, max atom move = 1 1.16332e-08 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78844 | 0.78844 | 0.78844 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012036 | 0.012036 | 0.012036 | 0.0 | 1.39 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.05 Other | | 0.06786 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7699 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7699 -396.61717 -396.61717 0.034068446 -0.64516066 0.33994348 0.40742252 -396.61717 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 7699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7699 -396.61717 -396.61717 0.034068446 -0.64516066 0.33994348 0.40742252 -396.61717 0 7700 -396.61717 -396.61717 -0.23751478 0.780972 -0.49371562 -0.99980071 -396.61717 0 7800 -396.61717 -396.61717 0.018963707 0.035602476 0.036380162 -0.015091518 -396.61717 0 7900 -396.61717 -396.61717 0.0043831165 -0.012205619 0.0066675284 0.01868744 -396.61717 0 7984 -396.61717 -396.61717 4.7382152e-05 -5.8309901e-05 -0.00032967432 0.00053013067 -396.61717 0 Loop time of 0.58399 on 1 procs for 285 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.61716732 -396.617167426 -396.617167426 Force two-norm initial, final = 0.00116959 1.43052e-06 Force max component initial, final = 0.000563323 4.62884e-07 Final line search alpha, max atom move = 1 4.62884e-07 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48441 | 0.48441 | 0.48441 | 0.0 | 82.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024428 | 0.024428 | 0.024428 | 0.0 | 4.18 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.05 Other | | 0.07477 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7984 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7984 -396.61724 -396.61724 -0.088159322 0.62899863 -0.3659343 -0.5275423 -396.61724 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 7984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7984 -396.61724 -396.61724 -0.088159322 0.62899863 -0.3659343 -0.5275423 -396.61724 0 8000 -396.61724 -396.61724 0.30283204 0.46779045 1.2937219 -0.85301619 -396.61724 0 8100 -396.61724 -396.61724 -0.0083522338 0.03469224 -0.044316437 -0.015432505 -396.61724 0 8200 -396.61724 -396.61724 0.00054784739 0.00072734901 0.0003019202 0.00061427296 -396.61724 0 8300 -396.61724 -396.61724 -0.00010751043 -0.00026430452 1.6837278e-05 -7.5064059e-05 -396.61724 0 8400 -396.61724 -396.61724 1.1720752e-07 3.4546426e-08 1.5783011e-08 3.0129312e-07 -396.61724 0 8500 -396.61724 -396.61724 -2.9758077e-08 2.6894294e-09 -2.589414e-08 -6.6069521e-08 -396.61724 0 8600 -396.61724 -396.61724 2.8965876e-09 2.7697358e-09 1.0117768e-08 -4.1977412e-09 -396.61724 0 8634 -396.61724 -396.61724 -1.1391183e-09 -8.5347078e-10 -2.0036648e-10 -2.3635176e-09 -396.61724 0 Loop time of 1.39839 on 1 procs for 650 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.617235792 -396.617235899 -396.617235899 Force two-norm initial, final = 0.00120627 2.64081e-12 Force max component initial, final = 0.000549211 2.06371e-12 Final line search alpha, max atom move = 1 2.06371e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2333 | 1.2333 | 1.2333 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050915 | 0.050915 | 0.050915 | 0.0 | 3.64 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.05 Other | | 0.1133 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8634 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8634 -396.61719 -396.61719 0.057882169 -0.47619988 0.27103994 0.37880645 -396.61719 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 8634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8634 -396.61719 -396.61719 0.057882169 -0.47619988 0.27103994 0.37880645 -396.61719 0 8700 -396.61719 -396.61719 0.060576038 0.086612914 0.0138765 0.081238699 -396.61719 0 8800 -396.61719 -396.61719 0.00077294091 0.0016712929 0.00038751285 0.00026001698 -396.61719 0 8900 -396.61719 -396.61719 4.4259855e-07 1.264287e-06 1.1879238e-06 -1.1244151e-06 -396.61719 0 9000 -396.61719 -396.61719 -3.3243296e-07 -1.1818268e-07 -3.6073309e-07 -5.183831e-07 -396.61719 0 9100 -396.61719 -396.61719 -2.7711949e-09 -6.7604545e-09 -7.7906222e-09 6.237492e-09 -396.61719 0 9106 -396.61719 -396.61719 -2.5441222e-09 6.7109782e-09 -1.9782622e-09 -1.2365082e-08 -396.61719 0 Loop time of 1.00453 on 1 procs for 472 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.617185184 -396.617185211 -396.617185211 Force two-norm initial, final = 0.000742155 1.6397e-11 Force max component initial, final = 0.000415795 1.07966e-11 Final line search alpha, max atom move = 1 1.07966e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89931 | 0.89931 | 0.89931 | 0.0 | 89.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029798 | 0.029798 | 0.029798 | 0.0 | 2.97 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.05 Other | | 0.0748 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9106 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9106 -396.61717 -396.61717 0.027324603 -0.15764401 0.094656264 0.14496156 -396.61717 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 9106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9106 -396.61717 -396.61717 0.027324603 -0.15764401 0.094656264 0.14496156 -396.61717 0 9200 -396.61717 -396.61717 0.0016897913 0.0015341156 0.00172302 0.0018122382 -396.61717 0 9300 -396.61717 -396.61717 4.3396343e-06 6.2189736e-06 5.3079795e-06 1.4919499e-06 -396.61717 0 9400 -396.61717 -396.61717 -8.8159039e-10 5.9912958e-09 -5.1500332e-09 -3.4860339e-09 -396.61717 0 9419 -396.61717 -396.61717 8.6973474e-09 8.8171692e-09 -1.8893557e-09 1.9164229e-08 -396.61717 0 Loop time of 0.58538 on 1 procs for 313 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 = -396.6171674 -396.617167426 -396.617167426 Force two-norm initial, final = 0.00049974 1.86364e-11 Force max component initial, final = 0.000201668 1.67333e-11 Final line search alpha, max atom move = 1 1.67333e-11 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49787 | 0.49787 | 0.49787 | 0.0 | 85.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036741 | 0.036741 | 0.036741 | 0.0 | 6.28 Output | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.01 Modify | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.05 Other | | 0.05042 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9419 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9419 -396.61718 -396.61718 -0.0032355276 0.16093874 -0.081729343 -0.088915976 -396.61718 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 9419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9419 -396.61718 -396.61718 -0.0032355276 0.16093874 -0.081729343 -0.088915976 -396.61718 0 9500 -396.61718 -396.61718 0.034601878 0.065874394 -0.069878449 0.10780969 -396.61718 0 9600 -396.61718 -396.61718 0.005691269 0.0072373994 0.0090027329 0.00083367463 -396.61718 0 9700 -396.61718 -396.61718 0.00068824002 -0.000366876 0.0010140708 0.0014175253 -396.61718 0 9800 -396.61718 -396.61718 1.7147639e-07 8.7639787e-06 1.8365039e-05 -2.6614589e-05 -396.61718 0 9900 -396.61718 -396.61718 1.0926405e-07 -4.0029304e-08 1.7613138e-07 1.9169006e-07 -396.61718 0 10000 -396.61718 -396.61718 7.0202565e-09 1.0734796e-08 1.2572847e-08 -2.2468734e-09 -396.61718 0 10060 -396.61718 -396.61718 -4.3358421e-09 -6.3339888e-09 2.8114603e-09 -9.4849977e-09 -396.61718 0 Loop time of 0.632636 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.617182525 -396.617182551 -396.617182551 Force two-norm initial, final = 0.000488354 1.21432e-11 Force max component initial, final = 0.000199118 8.28184e-12 Final line search alpha, max atom move = 1 8.28184e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55679 | 0.55679 | 0.55679 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017715 | 0.017715 | 0.017715 | 0.0 | 2.80 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.10 Other | | 0.05737 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10060 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10060 -396.61717 -396.61717 0.0050691232 -0.12087905 0.062924038 0.073162384 -396.61717 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 10060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10060 -396.61717 -396.61717 0.0050691232 -0.12087905 0.062924038 0.073162384 -396.61717 0 10100 -396.61717 -396.61717 -0.04741926 -0.19216319 0.004229653 0.045675755 -396.61717 0 10200 -396.61717 -396.61717 -0.0030581145 -0.0055858924 0.0012631266 -0.0048515777 -396.61717 0 10300 -396.61717 -396.61717 -5.3722541e-08 6.2233722e-07 7.35295e-07 -1.5187998e-06 -396.61717 0 10400 -396.61717 -396.61717 -7.8866351e-08 -1.0252859e-07 -1.7569189e-07 4.162143e-08 -396.61717 0 10500 -396.61717 -396.61717 -1.0278832e-08 -4.3790346e-09 -9.3997326e-09 -1.705773e-08 -396.61717 0 10512 -396.61717 -396.61717 -2.4037261e-09 -1.3943531e-08 6.7347744e-09 -2.4220815e-12 -396.61717 0 Loop time of 0.676255 on 1 procs for 452 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 = -396.617170869 -396.617170875 -396.617170875 Force two-norm initial, final = 0.000265118 1.45271e-11 Force max component initial, final = 0.000105546 1.21748e-11 Final line search alpha, max atom move = 1 1.21748e-11 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59445 | 0.59445 | 0.59445 | 0.0 | 87.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012651 | 0.012651 | 0.012651 | 0.0 | 1.87 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.07 Other | | 0.0686 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10512 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10512 -396.61717 -396.61717 -0.0025798241 -0.041246756 0.018827586 0.014679697 -396.61717 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 10512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10512 -396.61717 -396.61717 -0.0025798241 -0.041246756 0.018827586 0.014679697 -396.61717 0 10600 -396.61717 -396.61717 0.0009103933 0.0011755933 0.00057584656 0.00097974009 -396.61717 0 10700 -396.61717 -396.61717 -2.5698874e-06 -5.806963e-06 3.7573487e-06 -5.6600477e-06 -396.61717 0 10800 -396.61717 -396.61717 7.1295299e-08 8.1101905e-08 2.1460712e-08 1.1132328e-07 -396.61717 0 10900 -396.61717 -396.61717 -1.1885062e-08 -4.5774745e-09 -2.414189e-08 -6.9358231e-09 -396.61717 0 11000 -396.61717 -396.61717 3.5467982e-09 4.9381291e-09 3.563055e-09 2.1392106e-09 -396.61717 0 11045 -396.61717 -396.61717 3.3095984e-10 1.8519417e-09 -3.00473e-09 2.1456679e-09 -396.61717 0 Loop time of 0.649516 on 1 procs for 533 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 = -396.61716742 -396.617167426 -396.617167426 Force two-norm initial, final = 0.000231423 3.7798e-12 Force max component initial, final = 9.7531e-05 2.62359e-12 Final line search alpha, max atom move = 1 2.62359e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56801 | 0.56801 | 0.56801 | 0.0 | 87.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016008 | 0.016008 | 0.016008 | 0.0 | 2.46 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.09 Other | | 0.06482 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11045 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11045 -396.61717 -396.61717 -0.010212819 0.03841019 -0.025269231 -0.043779417 -396.61717 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 11045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11045 -396.61717 -396.61717 -0.010212819 0.03841019 -0.025269231 -0.043779417 -396.61717 0 11100 -396.61717 -396.61717 -0.003313953 -0.0017640186 -0.0057563878 -0.0024214527 -396.61717 0 11200 -396.61717 -396.61717 -1.7172718e-05 -2.2335178e-05 0.00013007282 -0.0001592558 -396.61717 0 11300 -396.61717 -396.61717 -2.1211754e-08 -6.8398344e-07 1.8797547e-07 4.3237271e-07 -396.61717 0 11396 -396.61717 -396.61717 -1.331548e-09 -1.4892473e-09 -5.5170551e-09 3.0116584e-09 -396.61717 0 Loop time of 0.669847 on 1 procs for 351 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.617172198 -396.617172205 -396.617172205 Force two-norm initial, final = 0.000234394 7.2877e-12 Force max component initial, final = 9.88878e-05 4.81723e-12 Final line search alpha, max atom move = 1 4.81723e-12 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54759 | 0.54759 | 0.54759 | 0.0 | 81.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043817 | 0.043817 | 0.043817 | 0.0 | 6.54 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.05 Other | | 0.07802 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11396 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11396 -396.61717 -396.61717 0.0059741981 -0.029302132 0.018152253 0.029072473 -396.61717 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 11396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11396 -396.61717 -396.61717 0.0059741981 -0.029302132 0.018152253 0.029072473 -396.61717 0 11400 -396.61717 -396.61717 0.0032218468 0.0012274469 0.0066425813 0.0017955121 -396.61717 0 11500 -396.61717 -396.61717 -2.4228864e-05 0.000503052 -0.00055652517 -1.9213424e-05 -396.61717 0 11600 -396.61717 -396.61717 -5.6743829e-06 -4.6534748e-06 2.1768925e-06 -1.4546566e-05 -396.61717 0 11700 -396.61717 -396.61717 -1.5132919e-08 -1.3784625e-08 -1.4555038e-09 -3.0158627e-08 -396.61717 0 11716 -396.61717 -396.61717 1.4865993e-09 2.3358509e-09 4.7367083e-09 -2.6127612e-09 -396.61717 0 Loop time of 0.550105 on 1 procs for 320 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 = -396.617168786 -396.617168787 -396.617168787 Force two-norm initial, final = 0.00012054 1.032e-11 Force max component initial, final = 4.99311e-05 4.13587e-12 Final line search alpha, max atom move = 1 4.13587e-12 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43119 | 0.43119 | 0.43119 | 0.0 | 78.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098505 | 0.0098505 | 0.0098505 | 0.0 | 1.79 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.06 Other | | 0.1086 | | | 19.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11716 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11716 -396.61717 -396.61717 0.0040527727 -0.0094039059 0.0071225376 0.014439686 -396.61717 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 11716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11716 -396.61717 -396.61717 0.0040527727 -0.0094039059 0.0071225376 0.014439686 -396.61717 0 11780 -396.61717 -396.61717 2.9261454e-05 0.00095828059 2.6014923e-05 -0.00089651116 -396.61717 0 Loop time of 0.068799 on 1 procs for 64 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.617167425 -396.617167426 -396.617167426 Force two-norm initial, final = 0.000114992 1.38856e-06 Force max component initial, final = 4.89367e-05 8.36724e-07 Final line search alpha, max atom move = 1 8.36724e-07 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060217 | 0.060217 | 0.060217 | 0.0 | 87.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020471 | 0.0020471 | 0.0020471 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.09 Other | | 0.00647 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11780 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11780 -396.61717 -396.61717 0.0021812464 0.011476162 -0.0038709853 -0.0010614378 -396.61717 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 11780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11780 -396.61717 -396.61717 0.0021812464 0.011476162 -0.0038709853 -0.0010614378 -396.61717 0 11800 -396.61717 -396.61717 0.05841223 0.087800229 0.028693088 0.058743375 -396.61717 0 11847 -396.61717 -396.61717 -0.0002919744 -0.0010422346 -0.0002114889 0.00037780035 -396.61717 0 Loop time of 0.0781639 on 1 procs for 67 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.617168121 -396.617168122 -396.617168122 Force two-norm initial, final = 0.000114294 1.59496e-06 Force max component initial, final = 4.82724e-05 9.10029e-07 Final line search alpha, max atom move = 1 9.10029e-07 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067947 | 0.067947 | 0.067947 | 0.0 | 86.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022819 | 0.0022819 | 0.0022819 | 0.0 | 2.92 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.05 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.10 Other | | 0.007813 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11847 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11847 -396.61717 -396.61717 -0.0011536462 -0.0088290615 0.0031150765 0.0022530463 -396.61717 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 11847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11847 -396.61717 -396.61717 -0.0011536462 -0.0088290615 0.0031150765 0.0022530463 -396.61717 0 11900 -396.61717 -396.61717 0.013023938 0.011439351 0.01425812 0.013374343 -396.61717 0 11916 -396.61717 -396.61717 2.2016657e-05 -7.5761654e-05 -9.4230925e-05 0.00023604255 -396.61717 0 Loop time of 0.0762582 on 1 procs for 69 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 = -396.617167517 -396.617167517 -396.617167517 Force two-norm initial, final = 5.76195e-05 4.74503e-07 Force max component initial, final = 2.42978e-05 2.06101e-07 Final line search alpha, max atom move = 1 2.06101e-07 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066873 | 0.066873 | 0.066873 | 0.0 | 87.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020945 | 0.0020945 | 0.0020945 | 0.0 | 2.75 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.10 Other | | 0.007194 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11916 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11916 -396.61717 -396.61717 -0.0013150222 -0.0028810749 0.00047758637 -0.001541578 -396.61717 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 11916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11916 -396.61717 -396.61717 -0.0013150222 -0.0028810749 0.00047758637 -0.001541578 -396.61717 0 12000 -396.61717 -396.61717 -2.3223454e-06 5.0948646e-06 5.792348e-06 -1.7854249e-05 -396.61717 0 12100 -396.61717 -396.61717 1.3294569e-08 4.8440889e-08 1.1661659e-07 -1.2517377e-07 -396.61717 0 12200 -396.61717 -396.61717 6.5233195e-10 1.3856129e-11 1.0697271e-09 8.7341263e-10 -396.61717 0 12300 -396.61717 -396.61717 3.5846465e-09 1.5125709e-09 8.30804e-09 9.3332866e-10 -396.61717 0 12349 -396.61717 -396.61717 1.6727668e-11 1.865153e-10 -8.8209163e-10 7.4575934e-10 -396.61717 0 Loop time of 0.453769 on 1 procs for 433 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 = -396.617167426 -396.617167426 -396.617167426 Force two-norm initial, final = 5.70576e-05 1.57525e-12 Force max component initial, final = 2.41329e-05 7.702e-13 Final line search alpha, max atom move = 1 7.702e-13 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39754 | 0.39754 | 0.39754 | 0.0 | 87.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012973 | 0.012973 | 0.012973 | 0.0 | 2.86 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.10 Other | | 0.04269 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12349 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12349 -396.61717 -396.61717 -0.001813961 0.0021715612 -0.0021822724 -0.0054311718 -396.61717 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 12349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12349 -396.61717 -396.61717 -0.001813961 0.0021715612 -0.0021822724 -0.0054311718 -396.61717 0 12400 -396.61717 -396.61717 -0.0014771968 -0.00041313342 -0.0027371516 -0.0012813052 -396.61717 0 12500 -396.61717 -396.61717 2.3383616e-08 2.4138002e-06 -1.9478514e-06 -3.9579792e-07 -396.61717 0 12600 -396.61717 -396.61717 -2.3665585e-08 1.8338512e-08 -4.2061448e-08 -4.7273819e-08 -396.61717 0 12651 -396.61717 -396.61717 2.7456181e-09 3.6344197e-09 4.4497956e-09 1.5263894e-10 -396.61717 0 Loop time of 0.490938 on 1 procs for 302 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 = -396.617167849 -396.61716785 -396.61716785 Force two-norm initial, final = 5.71725e-05 5.36829e-12 Force max component initial, final = 2.43475e-05 3.88535e-12 Final line search alpha, max atom move = 1 3.88535e-12 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42199 | 0.42199 | 0.42199 | 0.0 | 85.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094287 | 0.0094287 | 0.0094287 | 0.0 | 1.92 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.06 Other | | 0.05914 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12651 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12651 -396.61717 -396.61717 0.00095971468 -0.001718811 0.0014355952 0.0031623598 -396.61717 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 12651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12651 -396.61717 -396.61717 0.00095971468 -0.001718811 0.0014355952 0.0031623598 -396.61717 0 12700 -396.61717 -396.61717 -1.4003097e-05 6.379895e-05 -6.5421934e-05 -4.0386308e-05 -396.61717 0 12800 -396.61717 -396.61717 -2.8074906e-08 -7.9405149e-07 4.0391062e-07 3.0591614e-07 -396.61717 0 12900 -396.61717 -396.61717 1.3993435e-09 1.6377837e-09 2.7427469e-09 -1.8250004e-10 -396.61717 0 13000 -396.61717 -396.61717 -2.4243395e-09 -2.4818366e-09 -1.3639629e-09 -3.427219e-09 -396.61717 0 13001 -396.61717 -396.61717 -2.9296153e-10 -6.6236888e-10 4.237314e-11 -2.5888886e-10 -396.61717 0 Loop time of 0.455532 on 1 procs for 350 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.617167574 -396.617167574 -396.617167574 Force two-norm initial, final = 2.86576e-05 1.02236e-12 Force max component initial, final = 1.2204e-05 5.78349e-13 Final line search alpha, max atom move = 1 5.78349e-13 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40919 | 0.40919 | 0.40919 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010609 | 0.010609 | 0.010609 | 0.0 | 2.33 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.09 Other | | 0.03525 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13001 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13001 -396.61717 -396.61717 0.00084261513 -0.00047127019 0.00074702472 0.0022520909 -396.61717 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 13001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13001 -396.61717 -396.61717 0.00084261513 -0.00047127019 0.00074702472 0.0022520909 -396.61717 0 13100 -396.61717 -396.61717 2.0100787e-05 3.065777e-05 1.7236816e-05 1.2407775e-05 -396.61717 0 13200 -396.61717 -396.61717 -3.31531e-08 -3.1527156e-08 -3.0127751e-08 -3.7804392e-08 -396.61717 0 13300 -396.61717 -396.61717 2.1795673e-08 3.5345122e-08 2.3080515e-08 6.9613826e-09 -396.61717 0 13328 -396.61717 -396.61717 7.327513e-10 1.8092301e-10 1.1228604e-09 8.944705e-10 -396.61717 0 Loop time of 0.472274 on 1 procs for 327 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.617167426 -396.617167426 -396.617167426 Force two-norm initial, final = 2.85334e-05 2.90688e-12 Force max component initial, final = 1.21423e-05 9.80428e-13 Final line search alpha, max atom move = 1 9.80428e-13 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41806 | 0.41806 | 0.41806 | 0.0 | 88.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021923 | 0.021923 | 0.021923 | 0.0 | 4.64 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.07 Other | | 0.0319 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13328 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13328 -396.61717 -396.61717 0.00072292885 0.00077219333 5.8534516e-05 0.0013380587 -396.61717 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 13328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13328 -396.61717 -396.61717 0.00072292885 0.00077219333 5.8534516e-05 0.0013380587 -396.61717 0 13400 -396.61717 -396.61717 -1.8831227e-05 2.7871481e-05 1.4993043e-05 -9.9358206e-05 -396.61717 0 13500 -396.61717 -396.61717 -7.5588282e-08 4.2110867e-07 -7.1450963e-07 6.6636111e-08 -396.61717 0 13535 -396.61717 -396.61717 1.0784728e-08 5.3531901e-09 -3.792094e-09 3.0793087e-08 -396.61717 0 Loop time of 0.267193 on 1 procs for 207 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.617167407 -396.617167407 -396.617167407 Force two-norm initial, final = 2.84855e-05 4.71695e-11 Force max component initial, final = 1.208e-05 2.6887e-11 Final line search alpha, max atom move = 1 2.6887e-11 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21972 | 0.21972 | 0.21972 | 0.0 | 82.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084038 | 0.0084038 | 0.0084038 | 0.0 | 3.15 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.08 Other | | 0.03883 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13535 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13535 -396.61717 -396.61717 0.00060243231 0.0020145179 -0.00063000767 0.0004227867 -396.61717 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 13535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13535 -396.61717 -396.61717 0.00060243231 0.0020145179 -0.00063000767 0.0004227867 -396.61717 0 13600 -396.61717 -396.61717 -5.6818285e-07 -2.7876651e-05 7.9394515e-05 -5.3222412e-05 -396.61717 0 13700 -396.61717 -396.61717 2.6025497e-08 -5.0232039e-07 -1.8326983e-08 5.9872387e-07 -396.61717 0 13800 -396.61717 -396.61717 -2.3618414e-08 -2.2674346e-08 1.9191413e-08 -6.737231e-08 -396.61717 0 13830 -396.61717 -396.61717 4.3513105e-10 -3.9496021e-10 -7.4702129e-10 2.4473746e-09 -396.61717 0 Loop time of 0.609691 on 1 procs for 295 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.617167517 -396.617167517 -396.617167517 Force two-norm initial, final = 2.85153e-05 3.18076e-12 Force max component initial, final = 1.20386e-05 2.13693e-12 Final line search alpha, max atom move = 1 2.13693e-12 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54296 | 0.54296 | 0.54296 | 0.0 | 89.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088494 | 0.0088494 | 0.0088494 | 0.0 | 1.45 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.05 Other | | 0.0575 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13830 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13830 -396.61717 -396.61717 -0.00028754922 -0.0011648042 0.00040111913 -9.8962596e-05 -396.61717 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 13830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13830 -396.61717 -396.61717 -0.00028754922 -0.0011648042 0.00040111913 -9.8962596e-05 -396.61717 0 13900 -396.61717 -396.61717 1.8371012e-05 1.4334362e-05 2.3808612e-05 1.6970062e-05 -396.61717 0 14000 -396.61717 -396.61717 8.0782488e-09 6.3078765e-08 3.3370167e-08 -7.2214186e-08 -396.61717 0 14047 -396.61717 -396.61717 -5.7241038e-09 -5.7449297e-09 -5.3124013e-09 -6.1149804e-09 -396.61717 0 Loop time of 0.508178 on 1 procs for 217 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.617167446 -396.617167446 -396.617167446 Force two-norm initial, final = 1.42676e-05 1.09558e-11 Force max component initial, final = 6.02697e-06 5.33931e-12 Final line search alpha, max atom move = 1 5.33931e-12 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46021 | 0.46021 | 0.46021 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070066 | 0.0070066 | 0.0070066 | 0.0 | 1.38 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.05 Other | | 0.04067 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14047 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14047 -396.61717 -396.61717 -0.00031780928 -0.00085437113 0.00022896312 -0.00032801984 -396.61717 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 14047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14047 -396.61717 -396.61717 -0.00031780928 -0.00085437113 0.00022896312 -0.00032801984 -396.61717 0 14100 -396.61717 -396.61717 1.3753044e-05 1.5317514e-05 1.2571091e-05 1.3370526e-05 -396.61717 0 14200 -396.61717 -396.61717 9.2059785e-08 1.8683988e-07 3.9934372e-08 4.94051e-08 -396.61717 0 14271 -396.61717 -396.61717 -1.1467135e-08 -3.1003405e-09 -8.5669079e-09 -2.2734156e-08 -396.61717 0 Loop time of 0.47611 on 1 procs for 224 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.617167407 -396.617167407 -396.617167407 Force two-norm initial, final = 1.42504e-05 2.26055e-11 Force max component initial, final = 6.01679e-06 1.98504e-11 Final line search alpha, max atom move = 1 1.98504e-11 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39128 | 0.39128 | 0.39128 | 0.0 | 82.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047245 | 0.047245 | 0.047245 | 0.0 | 9.92 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.05 Other | | 0.03729 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14271 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14271 -396.61717 -396.61717 -0.00034789353 -0.00054372317 5.6830578e-05 -0.00055678801 -396.61717 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 14271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14271 -396.61717 -396.61717 -0.00034789353 -0.00054372317 5.6830578e-05 -0.00055678801 -396.61717 0 14300 -396.61717 -396.61717 -0.00011760366 -0.0002285165 0.00084524057 -0.00096953505 -396.61717 0 14400 -396.61717 -396.61717 2.1407055e-07 -1.3012e-06 5.2015762e-07 1.423254e-06 -396.61717 0 14444 -396.61717 -396.61717 -2.2382622e-07 -2.1172737e-07 -2.892875e-07 -1.704638e-07 -396.61717 0 Loop time of 0.372448 on 1 procs for 173 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 = -396.617167401 -396.617167401 -396.617167401 Force two-norm initial, final = 1.42429e-05 3.47497e-10 Force max component initial, final = 6.03235e-06 2.52592e-10 Final line search alpha, max atom move = 1 2.52592e-10 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33388 | 0.33388 | 0.33388 | 0.0 | 89.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051379 | 0.0051379 | 0.0051379 | 0.0 | 1.38 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Modify | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.06 Other | | 0.03318 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14444 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14444 -396.61717 -396.61717 -0.0003781802 -0.00023332298 -0.00011557347 -0.00078564415 -396.61717 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 14444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14444 -396.61717 -396.61717 -0.0003781802 -0.00023332298 -0.00011557347 -0.00078564415 -396.61717 0 14500 -396.61717 -396.61717 -1.097047e-05 -8.4062446e-05 -8.9354085e-05 0.00014050512 -396.61717 0 14600 -396.61717 -396.61717 1.1461729e-07 5.4242826e-08 2.7450878e-07 1.5100272e-08 -396.61717 0 14663 -396.61717 -396.61717 5.5214636e-08 5.5152826e-08 9.0708292e-08 1.9782788e-08 -396.61717 0 Loop time of 0.470801 on 1 procs for 219 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 = -396.617167426 -396.617167426 -396.617167426 Force two-norm initial, final = 1.42453e-05 9.49673e-11 Force max component initial, final = 6.04796e-06 7.92021e-11 Final line search alpha, max atom move = 1 7.92021e-11 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42984 | 0.42984 | 0.42984 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066128 | 0.0066128 | 0.0066128 | 0.0 | 1.40 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.05 Other | | 0.03406 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14663 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14663 -396.61717 -396.61717 0.00019246088 7.7257744e-05 7.9259356e-05 0.00042086553 -396.61717 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 14663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14663 -396.61717 -396.61717 0.00019246088 7.7257744e-05 7.9259356e-05 0.00042086553 -396.61717 0 14700 -396.61717 -396.61717 -0.00015225958 0.00022478563 -0.00055637968 -0.00012518469 -396.61717 0 14800 -396.61717 -396.61717 -9.033934e-08 -4.3273938e-08 -1.6129304e-07 -6.645104e-08 -396.61717 0 14900 -396.61717 -396.61717 5.2462039e-09 1.0510659e-08 1.1594521e-09 4.0685007e-09 -396.61717 0 14901 -396.61717 -396.61717 7.4644606e-09 2.6143451e-08 -4.9726175e-09 1.2225485e-09 -396.61717 0 Loop time of 0.530737 on 1 procs for 238 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.61716741 -396.61716741 -396.61716741 Force two-norm initial, final = 7.12366e-06 2.34155e-11 Force max component initial, final = 3.0259e-06 2.28272e-11 Final line search alpha, max atom move = 1 2.28272e-11 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4977 | 0.4977 | 0.4977 | 0.0 | 93.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075152 | 0.0075152 | 0.0075152 | 0.0 | 1.42 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.06 Other | | 0.02516 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14901 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14901 -396.61717 -396.61717 0.00018483377 0.00015477968 3.6132533e-05 0.0003635891 -396.61717 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 14901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14901 -396.61717 -396.61717 0.00018483377 0.00015477968 3.6132533e-05 0.0003635891 -396.61717 0 15000 -396.61717 -396.61717 3.9217506e-06 7.4007948e-06 7.023523e-06 -2.659066e-06 -396.61717 0 15100 -396.61717 -396.61717 -1.5612934e-09 -1.1370714e-08 1.3704599e-08 -7.0177655e-09 -396.61717 0 15190 -396.61717 -396.61717 1.0025888e-08 8.8327439e-09 -1.1739919e-08 3.2984839e-08 -396.61717 0 Loop time of 0.387049 on 1 procs for 289 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 = -396.617167401 -396.617167401 -396.617167401 Force two-norm initial, final = 7.12184e-06 3.18088e-11 Force max component initial, final = 3.02198e-06 2.88008e-11 Final line search alpha, max atom move = 1 2.88008e-11 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34813 | 0.34813 | 0.34813 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089688 | 0.0089688 | 0.0089688 | 0.0 | 2.32 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.08 Other | | 0.02959 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15190 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15190 -396.61717 -396.61717 0.0001773295 0.00023242966 -6.906361e-06 0.00030646519 -396.61717 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: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 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 : 15190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15190 -396.61717 -396.61717 0.0001773295 0.00023242966 -6.906361e-06 0.00030646519 -396.61717 0 15200 -396.61717 -396.61717 -4.5159243e-05 -0.00012233139 -0.0017040807 0.0016909343 -396.61717 0 15300 -396.61717 -396.61717 -3.219635e-06 -4.3306186e-06 -3.8971822e-06 -1.4311041e-06 -396.61717 0 15399 -396.61717 -396.61717 -7.5178648e-10 -7.949617e-09 -4.5352134e-09 1.0229471e-08 -396.61717 0 Loop time of 0.462643 on 1 procs for 209 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.6171674 -396.6171674 -396.6171674 Force two-norm initial, final = 7.12127e-06 2.06162e-11 Force max component initial, final = 3.01808e-06 8.93188e-12 Final line search alpha, max atom move = 1 8.93188e-12 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36558 | 0.36558 | 0.36558 | 0.0 | 79.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034056 | 0.034056 | 0.034056 | 0.0 | 7.36 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.01 Modify | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.05 Other | | 0.06273 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:26 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 ***********************************************************